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/G20.11-40-8003b98c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G20.11-40-8003b98c/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/G20.11-40-8003b98c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G20.11-40-8003b98c/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/G20.11-40-8003b98c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G20.11-40-8003b98c/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/G20.11-40-8003b98c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G20.11-40-8003b98c/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/G20.11-40-8003b98c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G20.11-40-8003b98c/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/G20.11-40-8003b98c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G20.11-40-8003b98c/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/G20.11-40-8003b98c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G20.11-40-8003b98c/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/G20.11-40-8003b98c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G20.11-40-8003b98c/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/G20.11-40-8003b98c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G20.11-40-8003b98c/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/G20.11-40-8003b98c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G20.11-40-8003b98c/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: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -216.924373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.924373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.072278 (E_RNA) where: Base-Base interactions energy: -123.022 where: short stacking energy: -89.660 Base-Backbone interact. energy: -0.014 local terms energy: -94.037133 where: bonds (distance) C4'-P energy: -18.619 bonds (distance) P-C4' energy: -21.908 flat angles C4'-P-C4' energy: -21.721 flat angles P-C4'-P energy: -12.215 tors. eta vs tors. theta energy: -19.575 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: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -217.248996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.248996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.369082 (E_RNA) where: Base-Base interactions energy: -120.201 where: short stacking energy: -78.302 Base-Backbone interact. energy: -0.002 local terms energy: -97.165944 where: bonds (distance) C4'-P energy: -21.744 bonds (distance) P-C4' energy: -16.723 flat angles C4'-P-C4' energy: -24.686 flat angles P-C4'-P energy: -8.874 tors. eta vs tors. theta energy: -25.138 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: 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: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -157.742634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.742634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.742634 (E_RNA) where: Base-Base interactions energy: -78.989 where: short stacking energy: -46.633 Base-Backbone interact. energy: 0.283 local terms energy: -79.036362 where: bonds (distance) C4'-P energy: -16.218 bonds (distance) P-C4' energy: -18.047 flat angles C4'-P-C4' energy: -20.625 flat angles P-C4'-P energy: -16.461 tors. eta vs tors. theta energy: -7.685 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: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -173.666719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.666719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.666719 (E_RNA) where: Base-Base interactions energy: -95.076 where: short stacking energy: -58.629 Base-Backbone interact. energy: -0.061 local terms energy: -78.529688 where: bonds (distance) C4'-P energy: -19.630 bonds (distance) P-C4' energy: -21.498 flat angles C4'-P-C4' energy: -19.502 flat angles P-C4'-P energy: -8.805 tors. eta vs tors. theta energy: -9.095 Dist. restrs. and SS energy: 0.000 (S_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: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -230.138920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.138920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.138920 (E_RNA) where: Base-Base interactions energy: -128.453 where: short stacking energy: -84.783 Base-Backbone interact. energy: -0.049 local terms energy: -101.637510 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -20.053 flat angles P-C4'-P energy: -15.220 tors. eta vs tors. theta energy: -19.566 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: 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: 3 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -214.671333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.671333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.671333 (E_RNA) where: Base-Base interactions energy: -118.467 where: short stacking energy: -69.652 Base-Backbone interact. energy: -0.024 local terms energy: -96.181180 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -23.620 flat angles C4'-P-C4' energy: -19.339 flat angles P-C4'-P energy: -11.352 tors. eta vs tors. theta energy: -19.426 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: 4, replica: 4 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -180.345606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.345606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.345606 (E_RNA) where: Base-Base interactions energy: -94.384 where: short stacking energy: -61.392 Base-Backbone interact. energy: 0.261 local terms energy: -86.222343 where: bonds (distance) C4'-P energy: -19.356 bonds (distance) P-C4' energy: -18.555 flat angles C4'-P-C4' energy: -21.644 flat angles P-C4'-P energy: -13.904 tors. eta vs tors. theta energy: -12.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -200.253266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.253266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.278474 (E_RNA) where: Base-Base interactions energy: -119.910 where: short stacking energy: -84.318 Base-Backbone interact. energy: 1.059 local terms energy: -81.426694 where: bonds (distance) C4'-P energy: -17.291 bonds (distance) P-C4' energy: -22.036 flat angles C4'-P-C4' energy: -11.663 flat angles P-C4'-P energy: -13.452 tors. eta vs tors. theta energy: -16.985 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: 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: 6 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -166.516849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.516849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.516849 (E_RNA) where: Base-Base interactions energy: -88.331 where: short stacking energy: -49.137 Base-Backbone interact. energy: -0.094 local terms energy: -78.091357 where: bonds (distance) C4'-P energy: -19.176 bonds (distance) P-C4' energy: -20.064 flat angles C4'-P-C4' energy: -20.036 flat angles P-C4'-P energy: -5.075 tors. eta vs tors. theta energy: -13.740 Dist. restrs. and SS energy: 0.000 (S_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: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -229.022083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.022083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.022083 (E_RNA) where: Base-Base interactions energy: -128.474 where: short stacking energy: -78.816 Base-Backbone interact. energy: -0.108 local terms energy: -100.440109 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -21.097 flat angles C4'-P-C4' energy: -19.003 flat angles P-C4'-P energy: -15.655 tors. eta vs tors. theta energy: -23.352 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: 2, replica: 3 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -234.017833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.017833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.017833 (E_RNA) where: Base-Base interactions energy: -129.047 where: short stacking energy: -84.587 Base-Backbone interact. energy: 0.157 local terms energy: -105.127410 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -18.974 flat angles C4'-P-C4' energy: -23.864 flat angles P-C4'-P energy: -17.086 tors. eta vs tors. theta energy: -24.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 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: 4 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -195.671752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.671752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.706786 (E_RNA) where: Base-Base interactions energy: -99.650 where: short stacking energy: -70.035 Base-Backbone interact. energy: -0.052 local terms energy: -96.004260 where: bonds (distance) C4'-P energy: -16.339 bonds (distance) P-C4' energy: -22.551 flat angles C4'-P-C4' energy: -19.505 flat angles P-C4'-P energy: -16.077 tors. eta vs tors. theta energy: -21.533 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: 7 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -183.714579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.714579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.765772 (E_RNA) where: Base-Base interactions energy: -90.715 where: short stacking energy: -53.332 Base-Backbone interact. energy: -0.215 local terms energy: -92.835639 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -22.385 flat angles C4'-P-C4' energy: -22.512 flat angles P-C4'-P energy: -10.552 tors. eta vs tors. theta energy: -14.813 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: 6, replica: 5 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -146.879357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.879357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.067844 (E_RNA) where: Base-Base interactions energy: -68.848 where: short stacking energy: -55.520 Base-Backbone interact. energy: -0.103 local terms energy: -79.117629 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -23.817 flat angles C4'-P-C4' energy: -14.337 flat angles P-C4'-P energy: -8.296 tors. eta vs tors. theta energy: -11.480 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -167.886940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.886940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.886940 (E_RNA) where: Base-Base interactions energy: -88.293 where: short stacking energy: -53.207 Base-Backbone interact. energy: -0.166 local terms energy: -79.427281 where: bonds (distance) C4'-P energy: -24.705 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -18.610 flat angles P-C4'-P energy: -6.802 tors. eta vs tors. theta energy: -9.121 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: 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: -242.483680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.483680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.777822 (E_RNA) where: Base-Base interactions energy: -135.099 where: short stacking energy: -92.589 Base-Backbone interact. energy: 0.250 local terms energy: -107.929025 where: bonds (distance) C4'-P energy: -21.187 bonds (distance) P-C4' energy: -21.827 flat angles C4'-P-C4' energy: -21.848 flat angles P-C4'-P energy: -18.282 tors. eta vs tors. theta energy: -24.785 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: 2, replica: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -221.134142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.134142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.134142 (E_RNA) where: Base-Base interactions energy: -123.488 where: short stacking energy: -79.794 Base-Backbone interact. energy: -0.037 local terms energy: -97.608658 where: bonds (distance) C4'-P energy: -20.222 bonds (distance) P-C4' energy: -23.892 flat angles C4'-P-C4' energy: -19.907 flat angles P-C4'-P energy: -13.199 tors. eta vs tors. theta energy: -20.390 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: 3, replica: 4 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -215.856904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.856904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.856904 (E_RNA) where: Base-Base interactions energy: -123.311 where: short stacking energy: -83.173 Base-Backbone interact. energy: -0.019 local terms energy: -92.527015 where: bonds (distance) C4'-P energy: -20.217 bonds (distance) P-C4' energy: -20.222 flat angles C4'-P-C4' energy: -16.780 flat angles P-C4'-P energy: -12.388 tors. eta vs tors. theta energy: -22.920 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: 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: -165.161332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.161332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.161332 (E_RNA) where: Base-Base interactions energy: -85.912 where: short stacking energy: -46.672 Base-Backbone interact. energy: 3.375 local terms energy: -82.623886 where: bonds (distance) C4'-P energy: -18.941 bonds (distance) P-C4' energy: -22.348 flat angles C4'-P-C4' energy: -20.303 flat angles P-C4'-P energy: -14.343 tors. eta vs tors. theta energy: -6.689 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: 5 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -164.137085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.137085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.374369 (E_RNA) where: Base-Base interactions energy: -86.687 where: short stacking energy: -60.034 Base-Backbone interact. energy: -0.225 local terms energy: -77.462228 where: bonds (distance) C4'-P energy: -16.071 bonds (distance) P-C4' energy: -21.361 flat angles C4'-P-C4' energy: -17.318 flat angles P-C4'-P energy: -11.806 tors. eta vs tors. theta energy: -10.906 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: 7, replica: 6 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -166.428642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.428642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.441552 (E_RNA) where: Base-Base interactions energy: -91.831 where: short stacking energy: -56.126 Base-Backbone interact. energy: 1.652 local terms energy: -76.262800 where: bonds (distance) C4'-P energy: -20.278 bonds (distance) P-C4' energy: -21.165 flat angles C4'-P-C4' energy: -19.032 flat angles P-C4'-P energy: -10.201 tors. eta vs tors. theta energy: -5.586 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: 6 Temperature: 1.250000 Total energy: -149.747487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.747487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.828247 (E_RNA) where: Base-Base interactions energy: -66.522 where: short stacking energy: -43.240 Base-Backbone interact. energy: -0.226 local terms energy: -83.080392 where: bonds (distance) C4'-P energy: -23.844 bonds (distance) P-C4' energy: -20.978 flat angles C4'-P-C4' energy: -12.575 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -6.633 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: 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: -219.032583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.032583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.032583 (E_RNA) where: Base-Base interactions energy: -112.370 where: short stacking energy: -84.812 Base-Backbone interact. energy: -0.101 local terms energy: -106.561042 where: bonds (distance) C4'-P energy: -19.514 bonds (distance) P-C4' energy: -22.115 flat angles C4'-P-C4' energy: -23.717 flat angles P-C4'-P energy: -15.896 tors. eta vs tors. theta energy: -25.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -203.342374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.342374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.535556 (E_RNA) where: Base-Base interactions energy: -111.166 where: short stacking energy: -73.239 Base-Backbone interact. energy: -0.038 local terms energy: -92.331133 where: bonds (distance) C4'-P energy: -21.720 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -20.122 flat angles P-C4'-P energy: -15.218 tors. eta vs tors. theta energy: -13.806 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: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -195.447495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.447495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.447495 (E_RNA) where: Base-Base interactions energy: -108.374 where: short stacking energy: -69.134 Base-Backbone interact. energy: -0.902 local terms energy: -86.172296 where: bonds (distance) C4'-P energy: -21.042 bonds (distance) P-C4' energy: -22.875 flat angles C4'-P-C4' energy: -16.377 flat angles P-C4'-P energy: -13.504 tors. eta vs tors. theta energy: -12.374 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: 7 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -201.924409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.924409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.950930 (E_RNA) where: Base-Base interactions energy: -109.679 where: short stacking energy: -70.309 Base-Backbone interact. energy: 0.638 local terms energy: -92.909148 where: bonds (distance) C4'-P energy: -21.038 bonds (distance) P-C4' energy: -17.593 flat angles C4'-P-C4' energy: -19.475 flat angles P-C4'-P energy: -14.903 tors. eta vs tors. theta energy: -19.900 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: 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: -171.910977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.910977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.910977 (E_RNA) where: Base-Base interactions energy: -103.251 where: short stacking energy: -59.670 Base-Backbone interact. energy: 0.684 local terms energy: -69.344169 where: bonds (distance) C4'-P energy: -8.250 bonds (distance) P-C4' energy: -14.566 flat angles C4'-P-C4' energy: -20.811 flat angles P-C4'-P energy: -11.939 tors. eta vs tors. theta energy: -13.778 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: 5 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -159.038451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.038451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.079808 (E_RNA) where: Base-Base interactions energy: -81.597 where: short stacking energy: -52.772 Base-Backbone interact. energy: 1.718 local terms energy: -79.201028 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -16.606 flat angles C4'-P-C4' energy: -18.770 flat angles P-C4'-P energy: -7.456 tors. eta vs tors. theta energy: -14.324 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: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -159.408330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.408330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.408330 (E_RNA) where: Base-Base interactions energy: -78.478 where: short stacking energy: -47.105 Base-Backbone interact. energy: -0.114 local terms energy: -80.816838 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -15.969 flat angles C4'-P-C4' energy: -21.912 flat angles P-C4'-P energy: -9.953 tors. eta vs tors. theta energy: -11.518 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: 9, replica: 10 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -157.528184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.528184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.535077 (E_RNA) where: Base-Base interactions energy: -83.780 where: short stacking energy: -40.871 Base-Backbone interact. energy: -0.220 local terms energy: -73.534834 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -21.070 flat angles C4'-P-C4' energy: -11.221 flat angles P-C4'-P energy: -10.080 tors. eta vs tors. theta energy: -10.772 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: 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: 4 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -207.714913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.714913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.733202 (E_RNA) where: Base-Base interactions energy: -113.599 where: short stacking energy: -81.970 Base-Backbone interact. energy: -0.078 local terms energy: -94.056287 where: bonds (distance) C4'-P energy: -19.122 bonds (distance) P-C4' energy: -18.728 flat angles C4'-P-C4' energy: -25.978 flat angles P-C4'-P energy: -11.182 tors. eta vs tors. theta energy: -19.046 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: 3 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -199.853098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.853098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.854451 (E_RNA) where: Base-Base interactions energy: -102.461 where: short stacking energy: -72.556 Base-Backbone interact. energy: -0.122 local terms energy: -97.270826 where: bonds (distance) C4'-P energy: -22.150 bonds (distance) P-C4' energy: -24.459 flat angles C4'-P-C4' energy: -20.133 flat angles P-C4'-P energy: -11.666 tors. eta vs tors. theta energy: -18.863 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: 8 Temperature: 1.000000 Total energy: -196.337954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.337954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.382387 (E_RNA) where: Base-Base interactions energy: -112.553 where: short stacking energy: -67.417 Base-Backbone interact. energy: 0.015 local terms energy: -83.844421 where: bonds (distance) C4'-P energy: -21.298 bonds (distance) P-C4' energy: -17.836 flat angles C4'-P-C4' energy: -20.572 flat angles P-C4'-P energy: -11.224 tors. eta vs tors. theta energy: -12.915 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: 4, replica: 7 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -220.179676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.179676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.291850 (E_RNA) where: Base-Base interactions energy: -124.467 where: short stacking energy: -76.573 Base-Backbone interact. energy: -0.837 local terms energy: -94.988049 where: bonds (distance) C4'-P energy: -21.369 bonds (distance) P-C4' energy: -20.399 flat angles C4'-P-C4' energy: -20.399 flat angles P-C4'-P energy: -9.883 tors. eta vs tors. theta energy: -22.939 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: 5, replica: 6 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -180.330770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.330770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.355688 (E_RNA) where: Base-Base interactions energy: -98.862 where: short stacking energy: -66.727 Base-Backbone interact. energy: -0.361 local terms energy: -81.132781 where: bonds (distance) C4'-P energy: -18.920 bonds (distance) P-C4' energy: -18.008 flat angles C4'-P-C4' energy: -20.353 flat angles P-C4'-P energy: -10.484 tors. eta vs tors. theta energy: -13.368 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: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -146.431280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.431280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.609646 (E_RNA) where: Base-Base interactions energy: -66.679 where: short stacking energy: -37.647 Base-Backbone interact. energy: 0.081 local terms energy: -81.011812 where: bonds (distance) C4'-P energy: -21.522 bonds (distance) P-C4' energy: -20.390 flat angles C4'-P-C4' energy: -15.615 flat angles P-C4'-P energy: -18.208 tors. eta vs tors. theta energy: -5.278 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -153.472041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.472041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.500391 (E_RNA) where: Base-Base interactions energy: -84.830 where: short stacking energy: -49.207 Base-Backbone interact. energy: -0.303 local terms energy: -68.367576 where: bonds (distance) C4'-P energy: -13.202 bonds (distance) P-C4' energy: -20.585 flat angles C4'-P-C4' energy: -16.741 flat angles P-C4'-P energy: -11.627 tors. eta vs tors. theta energy: -6.212 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: 8 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -153.644696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.644696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.644696 (E_RNA) where: Base-Base interactions energy: -80.332 where: short stacking energy: -49.103 Base-Backbone interact. energy: 0.107 local terms energy: -73.419175 where: bonds (distance) C4'-P energy: -21.137 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -13.290 flat angles P-C4'-P energy: -9.312 tors. eta vs tors. theta energy: -8.427 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. 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: 10 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -154.553796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.553796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.569257 (E_RNA) where: Base-Base interactions energy: -83.447 where: short stacking energy: -47.414 Base-Backbone interact. energy: -0.031 local terms energy: -71.091387 where: bonds (distance) C4'-P energy: -15.772 bonds (distance) P-C4' energy: -16.668 flat angles C4'-P-C4' energy: -14.007 flat angles P-C4'-P energy: -14.923 tors. eta vs tors. theta energy: -9.721 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: 9 Temperature: 0.900000 Total energy: -219.108607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.108607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.288254 (E_RNA) where: Base-Base interactions energy: -118.235 where: short stacking energy: -76.113 Base-Backbone interact. energy: -0.139 local terms energy: -100.914452 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -21.101 flat angles C4'-P-C4' energy: -20.068 flat angles P-C4'-P energy: -14.125 tors. eta vs tors. theta energy: -21.481 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: 2, replica: 2 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -218.552071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.552071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.552071 (E_RNA) where: Base-Base interactions energy: -118.591 where: short stacking energy: -76.743 Base-Backbone interact. energy: -0.154 local terms energy: -99.807047 where: bonds (distance) C4'-P energy: -23.359 bonds (distance) P-C4' energy: -21.704 flat angles C4'-P-C4' energy: -20.116 flat angles P-C4'-P energy: -16.863 tors. eta vs tors. theta energy: -17.764 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: 3, replica: 3 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -224.080957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.080957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.082209 (E_RNA) where: Base-Base interactions energy: -125.407 where: short stacking energy: -79.444 Base-Backbone interact. energy: -0.139 local terms energy: -98.535828 where: bonds (distance) C4'-P energy: -19.845 bonds (distance) P-C4' energy: -20.640 flat angles C4'-P-C4' energy: -21.908 flat angles P-C4'-P energy: -15.440 tors. eta vs tors. theta energy: -20.702 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: 9 Temperature: 1.050000 Total energy: -216.084277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.084277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.084277 (E_RNA) where: Base-Base interactions energy: -120.623 where: short stacking energy: -76.872 Base-Backbone interact. energy: -0.525 local terms energy: -94.936398 where: bonds (distance) C4'-P energy: -17.672 bonds (distance) P-C4' energy: -22.431 flat angles C4'-P-C4' energy: -17.316 flat angles P-C4'-P energy: -14.310 tors. eta vs tors. theta energy: -23.207 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: 6 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -173.421383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.421383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.981505 (E_RNA) where: Base-Base interactions energy: -93.020 where: short stacking energy: -66.599 Base-Backbone interact. energy: -0.268 local terms energy: -80.693548 where: bonds (distance) C4'-P energy: -20.256 bonds (distance) P-C4' energy: -22.542 flat angles C4'-P-C4' energy: -20.632 flat angles P-C4'-P energy: -7.990 tors. eta vs tors. theta energy: -9.273 Dist. restrs. and SS energy: 0.560 (S_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: 9 Temperature: 1.150000 Total energy: -161.595389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.595389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.595389 (E_RNA) where: Base-Base interactions energy: -86.284 where: short stacking energy: -48.184 Base-Backbone interact. energy: -0.238 local terms energy: -75.073065 where: bonds (distance) C4'-P energy: -17.767 bonds (distance) P-C4' energy: -20.035 flat angles C4'-P-C4' energy: -18.562 flat angles P-C4'-P energy: -13.158 tors. eta vs tors. theta energy: -5.551 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: 7, replica: 1 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -151.812002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.812002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.608553 (E_RNA) where: Base-Base interactions energy: -70.482 where: short stacking energy: -52.418 Base-Backbone interact. energy: -0.037 local terms energy: -84.089156 where: bonds (distance) C4'-P energy: -18.099 bonds (distance) P-C4' energy: -19.389 flat angles C4'-P-C4' energy: -21.952 flat angles P-C4'-P energy: -13.963 tors. eta vs tors. theta energy: -10.686 Dist. restrs. and SS energy: 2.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 8 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -133.244322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.244322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.267946 (E_RNA) where: Base-Base interactions energy: -63.942 where: short stacking energy: -41.965 Base-Backbone interact. energy: -0.198 local terms energy: -69.128012 where: bonds (distance) C4'-P energy: -14.948 bonds (distance) P-C4' energy: -22.873 flat angles C4'-P-C4' energy: -16.703 flat angles P-C4'-P energy: -12.059 tors. eta vs tors. theta energy: -2.545 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: 10 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -132.599641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.599641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.613426 (E_RNA) where: Base-Base interactions energy: -76.015 where: short stacking energy: -43.223 Base-Backbone interact. energy: -0.686 local terms energy: -55.912391 where: bonds (distance) C4'-P energy: -20.791 bonds (distance) P-C4' energy: -16.615 flat angles C4'-P-C4' energy: -4.491 flat angles P-C4'-P energy: -7.498 tors. eta vs tors. theta energy: -6.517 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: 2 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -256.725316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.725316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.736802 (E_RNA) where: Base-Base interactions energy: -146.256 where: short stacking energy: -96.064 Base-Backbone interact. energy: -0.034 local terms energy: -110.446764 where: bonds (distance) C4'-P energy: -20.859 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -22.465 flat angles P-C4'-P energy: -16.858 tors. eta vs tors. theta energy: -29.420 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: 10 Temperature: 0.950000 Total energy: -214.352168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.352168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.352168 (E_RNA) where: Base-Base interactions energy: -114.624 where: short stacking energy: -76.962 Base-Backbone interact. energy: -0.144 local terms energy: -99.584622 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -22.611 flat angles C4'-P-C4' energy: -19.836 flat angles P-C4'-P energy: -14.443 tors. eta vs tors. theta energy: -20.915 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: 3, replica: 7 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -201.594416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.594416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.824485 (E_RNA) where: Base-Base interactions energy: -109.531 where: short stacking energy: -72.267 Base-Backbone interact. energy: -0.320 local terms energy: -91.973905 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -20.868 flat angles C4'-P-C4' energy: -22.048 flat angles P-C4'-P energy: -11.071 tors. eta vs tors. theta energy: -15.093 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: 4, replica: 3 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -201.183994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.183994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.183994 (E_RNA) where: Base-Base interactions energy: -113.340 where: short stacking energy: -70.638 Base-Backbone interact. energy: -0.351 local terms energy: -87.493157 where: bonds (distance) C4'-P energy: -19.400 bonds (distance) P-C4' energy: -21.197 flat angles C4'-P-C4' energy: -15.696 flat angles P-C4'-P energy: -11.389 tors. eta vs tors. theta energy: -19.811 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: 5, replica: 6 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -171.214779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.214779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.214779 (E_RNA) where: Base-Base interactions energy: -95.136 where: short stacking energy: -63.142 Base-Backbone interact. energy: -0.087 local terms energy: -75.991429 where: bonds (distance) C4'-P energy: -18.413 bonds (distance) P-C4' energy: -15.556 flat angles C4'-P-C4' energy: -16.161 flat angles P-C4'-P energy: -15.503 tors. eta vs tors. theta energy: -10.359 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: 6, replica: 5 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -171.118949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.118949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.152912 (E_RNA) where: Base-Base interactions energy: -95.542 where: short stacking energy: -54.683 Base-Backbone interact. energy: 1.127 local terms energy: -76.738020 where: bonds (distance) C4'-P energy: -20.495 bonds (distance) P-C4' energy: -18.358 flat angles C4'-P-C4' energy: -20.264 flat angles P-C4'-P energy: -11.751 tors. eta vs tors. theta energy: -5.870 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: 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: 1 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -147.822367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.822367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.967753 (E_RNA) where: Base-Base interactions energy: -71.929 where: short stacking energy: -44.871 Base-Backbone interact. energy: -1.439 local terms energy: -74.599186 where: bonds (distance) C4'-P energy: -18.200 bonds (distance) P-C4' energy: -23.391 flat angles C4'-P-C4' energy: -16.192 flat angles P-C4'-P energy: -6.944 tors. eta vs tors. theta energy: -9.872 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: 9, replica: 8 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -146.335897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.335897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.335897 (E_RNA) where: Base-Base interactions energy: -80.590 where: short stacking energy: -50.247 Base-Backbone interact. energy: 0.215 local terms energy: -65.961486 where: bonds (distance) C4'-P energy: -10.907 bonds (distance) P-C4' energy: -16.076 flat angles C4'-P-C4' energy: -15.874 flat angles P-C4'-P energy: -12.833 tors. eta vs tors. theta energy: -10.272 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: 10, replica: 10 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -136.356304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.356304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.376076 (E_RNA) where: Base-Base interactions energy: -64.253 where: short stacking energy: -33.529 Base-Backbone interact. energy: 0.952 local terms energy: -73.075260 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -24.476 flat angles C4'-P-C4' energy: -15.564 flat angles P-C4'-P energy: -7.680 tors. eta vs tors. theta energy: -0.231 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: 2 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -237.663134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.663134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.663134 (E_RNA) where: Base-Base interactions energy: -134.044 where: short stacking energy: -85.924 Base-Backbone interact. energy: -0.153 local terms energy: -103.465997 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -21.523 flat angles C4'-P-C4' energy: -20.143 flat angles P-C4'-P energy: -13.005 tors. eta vs tors. theta energy: -24.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -224.896708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.896708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.896708 (E_RNA) where: Base-Base interactions energy: -128.338 where: short stacking energy: -75.663 Base-Backbone interact. energy: -0.046 local terms energy: -96.512377 where: bonds (distance) C4'-P energy: -18.448 bonds (distance) P-C4' energy: -19.074 flat angles C4'-P-C4' energy: -21.818 flat angles P-C4'-P energy: -17.134 tors. eta vs tors. theta energy: -20.039 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: 3, replica: 4 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -204.399144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.399144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.493879 (E_RNA) where: Base-Base interactions energy: -104.174 where: short stacking energy: -73.447 Base-Backbone interact. energy: -0.022 local terms energy: -100.297124 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -20.986 flat angles C4'-P-C4' energy: -19.346 flat angles P-C4'-P energy: -16.626 tors. eta vs tors. theta energy: -19.991 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: 4, replica: 3 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -202.435840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.435840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.559473 (E_RNA) where: Base-Base interactions energy: -105.867 where: short stacking energy: -67.199 Base-Backbone interact. energy: -0.042 local terms energy: -96.649982 where: bonds (distance) C4'-P energy: -22.742 bonds (distance) P-C4' energy: -22.880 flat angles C4'-P-C4' energy: -20.882 flat angles P-C4'-P energy: -13.759 tors. eta vs tors. theta energy: -16.387 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: 5, replica: 6 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -178.164009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.164009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.206484 (E_RNA) where: Base-Base interactions energy: -97.227 where: short stacking energy: -56.881 Base-Backbone interact. energy: -0.204 local terms energy: -80.775502 where: bonds (distance) C4'-P energy: -21.234 bonds (distance) P-C4' energy: -23.491 flat angles C4'-P-C4' energy: -15.449 flat angles P-C4'-P energy: -9.445 tors. eta vs tors. theta energy: -11.157 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: 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: 5 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -170.045487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.045487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.093546 (E_RNA) where: Base-Base interactions energy: -101.035 where: short stacking energy: -64.444 Base-Backbone interact. energy: 0.044 local terms energy: -69.102585 where: bonds (distance) C4'-P energy: -13.157 bonds (distance) P-C4' energy: -11.562 flat angles C4'-P-C4' energy: -19.991 flat angles P-C4'-P energy: -11.958 tors. eta vs tors. theta energy: -12.435 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: 8 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -138.235956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.235956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.658356 (E_RNA) where: Base-Base interactions energy: -75.890 where: short stacking energy: -56.266 Base-Backbone interact. energy: 0.389 local terms energy: -63.157195 where: bonds (distance) C4'-P energy: -15.449 bonds (distance) P-C4' energy: -20.587 flat angles C4'-P-C4' energy: -13.299 flat angles P-C4'-P energy: -7.618 tors. eta vs tors. theta energy: -6.204 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: 9, replica: 1 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -149.467944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.467944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.756542 (E_RNA) where: Base-Base interactions energy: -78.412 where: short stacking energy: -46.195 Base-Backbone interact. energy: -0.456 local terms energy: -70.888602 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -20.034 flat angles C4'-P-C4' energy: -8.942 flat angles P-C4'-P energy: -13.765 tors. eta vs tors. theta energy: -5.491 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: 10 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -137.511506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.511506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.759151 (E_RNA) where: Base-Base interactions energy: -68.159 where: short stacking energy: -35.100 Base-Backbone interact. energy: 0.449 local terms energy: -70.049919 where: bonds (distance) C4'-P energy: -19.639 bonds (distance) P-C4' energy: -20.969 flat angles C4'-P-C4' energy: -14.856 flat angles P-C4'-P energy: -10.778 tors. eta vs tors. theta energy: -3.807 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: 1, replica: 7 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -229.427563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.427563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.439416 (E_RNA) where: Base-Base interactions energy: -128.250 where: short stacking energy: -83.576 Base-Backbone interact. energy: -0.144 local terms energy: -101.045023 where: bonds (distance) C4'-P energy: -21.571 bonds (distance) P-C4' energy: -23.457 flat angles C4'-P-C4' energy: -22.271 flat angles P-C4'-P energy: -15.207 tors. eta vs tors. theta energy: -18.539 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: 2 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -230.470889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.470889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.470889 (E_RNA) where: Base-Base interactions energy: -126.954 where: short stacking energy: -81.431 Base-Backbone interact. energy: -0.069 local terms energy: -103.448561 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -22.162 flat angles C4'-P-C4' energy: -21.114 flat angles P-C4'-P energy: -16.373 tors. eta vs tors. theta energy: -22.695 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: 12 Temperature: 1.000000 Total energy: -206.409264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.409264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.524016 (E_RNA) where: Base-Base interactions energy: -110.435 where: short stacking energy: -66.647 Base-Backbone interact. energy: 2.186 local terms energy: -98.275603 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -20.791 flat angles C4'-P-C4' energy: -20.252 flat angles P-C4'-P energy: -19.256 tors. eta vs tors. theta energy: -16.348 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: 4, replica: 3 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -175.491365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.491365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.492446 (E_RNA) where: Base-Base interactions energy: -91.246 where: short stacking energy: -52.649 Base-Backbone interact. energy: 1.479 local terms energy: -85.724815 where: bonds (distance) C4'-P energy: -18.906 bonds (distance) P-C4' energy: -23.372 flat angles C4'-P-C4' energy: -19.279 flat angles P-C4'-P energy: -15.335 tors. eta vs tors. theta energy: -8.834 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: 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: 6 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -186.790976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.790976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.790976 (E_RNA) where: Base-Base interactions energy: -98.513 where: short stacking energy: -61.678 Base-Backbone interact. energy: 0.311 local terms energy: -88.589082 where: bonds (distance) C4'-P energy: -14.237 bonds (distance) P-C4' energy: -20.490 flat angles C4'-P-C4' energy: -19.498 flat angles P-C4'-P energy: -15.951 tors. eta vs tors. theta energy: -18.414 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: 7, replica: 5 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -164.522946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.522946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.563658 (E_RNA) where: Base-Base interactions energy: -91.567 where: short stacking energy: -57.273 Base-Backbone interact. energy: -0.207 local terms energy: -72.789701 where: bonds (distance) C4'-P energy: -17.743 bonds (distance) P-C4' energy: -20.111 flat angles C4'-P-C4' energy: -19.501 flat angles P-C4'-P energy: -10.311 tors. eta vs tors. theta energy: -5.124 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: 8 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -145.268979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.268979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.268979 (E_RNA) where: Base-Base interactions energy: -76.154 where: short stacking energy: -43.102 Base-Backbone interact. energy: -0.286 local terms energy: -68.828480 where: bonds (distance) C4'-P energy: -19.395 bonds (distance) P-C4' energy: -21.657 flat angles C4'-P-C4' energy: -19.247 flat angles P-C4'-P energy: -4.310 tors. eta vs tors. theta energy: -4.220 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: 9, replica: 1 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -145.702242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.702242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.418618 (E_RNA) where: Base-Base interactions energy: -79.341 where: short stacking energy: -46.529 Base-Backbone interact. energy: -0.270 local terms energy: -66.807909 where: bonds (distance) C4'-P energy: -15.856 bonds (distance) P-C4' energy: -18.967 flat angles C4'-P-C4' energy: -15.781 flat angles P-C4'-P energy: -8.352 tors. eta vs tors. theta energy: -7.852 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -140.778463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.778463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.778463 (E_RNA) where: Base-Base interactions energy: -71.020 where: short stacking energy: -33.987 Base-Backbone interact. energy: 0.441 local terms energy: -70.199622 where: bonds (distance) C4'-P energy: -15.208 bonds (distance) P-C4' energy: -22.225 flat angles C4'-P-C4' energy: -12.313 flat angles P-C4'-P energy: -11.093 tors. eta vs tors. theta energy: -9.361 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: 1, replica: 7 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -233.448667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.448667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.637523 (E_RNA) where: Base-Base interactions energy: -131.343 where: short stacking energy: -87.706 Base-Backbone interact. energy: -0.437 local terms energy: -101.857056 where: bonds (distance) C4'-P energy: -19.465 bonds (distance) P-C4' energy: -21.518 flat angles C4'-P-C4' energy: -22.189 flat angles P-C4'-P energy: -17.602 tors. eta vs tors. theta energy: -21.083 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: 2, replica: 2 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -236.831061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.831061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.839117 (E_RNA) where: Base-Base interactions energy: -140.949 where: short stacking energy: -72.819 Base-Backbone interact. energy: -0.342 local terms energy: -95.547199 where: bonds (distance) C4'-P energy: -22.054 bonds (distance) P-C4' energy: -19.354 flat angles C4'-P-C4' energy: -20.397 flat angles P-C4'-P energy: -11.893 tors. eta vs tors. theta energy: -21.849 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: 4 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -208.641237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.641237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.715769 (E_RNA) where: Base-Base interactions energy: -114.806 where: short stacking energy: -67.906 Base-Backbone interact. energy: -0.165 local terms energy: -93.744281 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -19.266 flat angles P-C4'-P energy: -13.135 tors. eta vs tors. theta energy: -19.128 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: 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: 3 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -182.588891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.588891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.710999 (E_RNA) where: Base-Base interactions energy: -97.691 where: short stacking energy: -63.448 Base-Backbone interact. energy: -0.170 local terms energy: -84.850021 where: bonds (distance) C4'-P energy: -17.608 bonds (distance) P-C4' energy: -21.187 flat angles C4'-P-C4' energy: -17.617 flat angles P-C4'-P energy: -12.878 tors. eta vs tors. theta energy: -15.560 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: 6, replica: 6 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -161.829717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.829717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.887086 (E_RNA) where: Base-Base interactions energy: -89.682 where: short stacking energy: -53.975 Base-Backbone interact. energy: -0.085 local terms energy: -72.120596 where: bonds (distance) C4'-P energy: -16.857 bonds (distance) P-C4' energy: -18.580 flat angles C4'-P-C4' energy: -15.909 flat angles P-C4'-P energy: -9.681 tors. eta vs tors. theta energy: -11.094 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: 5 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -151.388419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.388419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.405503 (E_RNA) where: Base-Base interactions energy: -78.279 where: short stacking energy: -36.900 Base-Backbone interact. energy: 0.314 local terms energy: -73.440487 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -19.380 flat angles C4'-P-C4' energy: -20.945 flat angles P-C4'-P energy: -8.272 tors. eta vs tors. theta energy: -1.015 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: 1 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -148.555126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.555126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.579066 (E_RNA) where: Base-Base interactions energy: -75.357 where: short stacking energy: -50.025 Base-Backbone interact. energy: -0.149 local terms energy: -73.073075 where: bonds (distance) C4'-P energy: -16.694 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -15.017 flat angles P-C4'-P energy: -12.081 tors. eta vs tors. theta energy: -8.221 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: 8 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -139.552821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.552821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.552821 (E_RNA) where: Base-Base interactions energy: -68.814 where: short stacking energy: -41.210 Base-Backbone interact. energy: -0.146 local terms energy: -70.592975 where: bonds (distance) C4'-P energy: -19.552 bonds (distance) P-C4' energy: -17.316 flat angles C4'-P-C4' energy: -21.487 flat angles P-C4'-P energy: -1.187 tors. eta vs tors. theta energy: -11.052 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: 10 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -131.582278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.582278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.605356 (E_RNA) where: Base-Base interactions energy: -72.150 where: short stacking energy: -42.695 Base-Backbone interact. energy: -0.774 local terms energy: -58.681968 where: bonds (distance) C4'-P energy: -17.524 bonds (distance) P-C4' energy: -11.992 flat angles C4'-P-C4' energy: -15.745 flat angles P-C4'-P energy: -9.799 tors. eta vs tors. theta energy: -3.623 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: 14 Temperature: 0.900000 Total energy: -222.275814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.275814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.275814 (E_RNA) where: Base-Base interactions energy: -127.982 where: short stacking energy: -85.696 Base-Backbone interact. energy: -1.008 local terms energy: -93.285949 where: bonds (distance) C4'-P energy: -17.847 bonds (distance) P-C4' energy: -20.939 flat angles C4'-P-C4' energy: -23.150 flat angles P-C4'-P energy: -14.007 tors. eta vs tors. theta energy: -17.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -219.213870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.213870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.245516 (E_RNA) where: Base-Base interactions energy: -128.253 where: short stacking energy: -84.023 Base-Backbone interact. energy: -0.018 local terms energy: -90.975107 where: bonds (distance) C4'-P energy: -19.750 bonds (distance) P-C4' energy: -17.298 flat angles C4'-P-C4' energy: -21.011 flat angles P-C4'-P energy: -14.314 tors. eta vs tors. theta energy: -18.602 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: 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: 4 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -222.954629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.954629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.954629 (E_RNA) where: Base-Base interactions energy: -125.696 where: short stacking energy: -86.130 Base-Backbone interact. energy: -0.003 local terms energy: -97.255307 where: bonds (distance) C4'-P energy: -18.720 bonds (distance) P-C4' energy: -21.970 flat angles C4'-P-C4' energy: -14.984 flat angles P-C4'-P energy: -14.779 tors. eta vs tors. theta energy: -26.801 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: 5, replica: 6 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -175.685801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.685801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.685801 (E_RNA) where: Base-Base interactions energy: -90.457 where: short stacking energy: -52.164 Base-Backbone interact. energy: -0.545 local terms energy: -84.683812 where: bonds (distance) C4'-P energy: -15.879 bonds (distance) P-C4' energy: -21.580 flat angles C4'-P-C4' energy: -22.271 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: -6.652 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: 6, replica: 3 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -170.356195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.356195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.364941 (E_RNA) where: Base-Base interactions energy: -88.648 where: short stacking energy: -51.014 Base-Backbone interact. energy: -0.086 local terms energy: -81.631073 where: bonds (distance) C4'-P energy: -16.235 bonds (distance) P-C4' energy: -19.225 flat angles C4'-P-C4' energy: -17.328 flat angles P-C4'-P energy: -16.891 tors. eta vs tors. theta energy: -11.953 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: 14 Temperature: 1.200000 Total energy: -175.947029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.947029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.954031 (E_RNA) where: Base-Base interactions energy: -89.427 where: short stacking energy: -47.676 Base-Backbone interact. energy: -0.050 local terms energy: -86.477300 where: bonds (distance) C4'-P energy: -21.783 bonds (distance) P-C4' energy: -21.595 flat angles C4'-P-C4' energy: -19.583 flat angles P-C4'-P energy: -12.587 tors. eta vs tors. theta energy: -10.931 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: 5 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -158.467484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.467484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.614364 (E_RNA) where: Base-Base interactions energy: -71.207 where: short stacking energy: -49.733 Base-Backbone interact. energy: -0.092 local terms energy: -87.314867 where: bonds (distance) C4'-P energy: -14.252 bonds (distance) P-C4' energy: -22.734 flat angles C4'-P-C4' energy: -21.256 flat angles P-C4'-P energy: -16.169 tors. eta vs tors. theta energy: -12.904 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: 8 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -153.536890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.536890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.543256 (E_RNA) where: Base-Base interactions energy: -85.286 where: short stacking energy: -41.249 Base-Backbone interact. energy: -0.556 local terms energy: -67.701312 where: bonds (distance) C4'-P energy: -10.606 bonds (distance) P-C4' energy: -19.296 flat angles C4'-P-C4' energy: -20.475 flat angles P-C4'-P energy: -12.566 tors. eta vs tors. theta energy: -4.758 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: 14 Temperature: 1.350000 Total energy: -134.609470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.609470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.736066 (E_RNA) where: Base-Base interactions energy: -76.561 where: short stacking energy: -36.726 Base-Backbone interact. energy: 1.877 local terms energy: -60.051903 where: bonds (distance) C4'-P energy: -15.598 bonds (distance) P-C4' energy: -18.157 flat angles C4'-P-C4' energy: -16.131 flat angles P-C4'-P energy: -4.087 tors. eta vs tors. theta energy: -6.079 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: 1, replica: 2 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -230.371542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.371542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.388883 (E_RNA) where: Base-Base interactions energy: -129.052 where: short stacking energy: -80.527 Base-Backbone interact. energy: -0.203 local terms energy: -101.134330 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -21.006 flat angles C4'-P-C4' energy: -21.046 flat angles P-C4'-P energy: -13.724 tors. eta vs tors. theta energy: -23.282 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: 9 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -202.816276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.816276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.816276 (E_RNA) where: Base-Base interactions energy: -102.445 where: short stacking energy: -72.748 Base-Backbone interact. energy: 0.268 local terms energy: -100.639190 where: bonds (distance) C4'-P energy: -17.250 bonds (distance) P-C4' energy: -22.229 flat angles C4'-P-C4' energy: -24.797 flat angles P-C4'-P energy: -16.482 tors. eta vs tors. theta energy: -19.881 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: 7 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -222.111206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.111206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.111206 (E_RNA) where: Base-Base interactions energy: -116.566 where: short stacking energy: -79.017 Base-Backbone interact. energy: -0.011 local terms energy: -105.534924 where: bonds (distance) C4'-P energy: -18.433 bonds (distance) P-C4' energy: -22.456 flat angles C4'-P-C4' energy: -21.183 flat angles P-C4'-P energy: -16.494 tors. eta vs tors. theta energy: -26.969 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: 4, replica: 6 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -185.932354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.932354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.932354 (E_RNA) where: Base-Base interactions energy: -107.004 where: short stacking energy: -58.202 Base-Backbone interact. energy: -1.201 local terms energy: -77.727269 where: bonds (distance) C4'-P energy: -19.324 bonds (distance) P-C4' energy: -21.888 flat angles C4'-P-C4' energy: -16.093 flat angles P-C4'-P energy: -10.018 tors. eta vs tors. theta energy: -10.404 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: 5, replica: 4 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -180.587431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.587431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.600148 (E_RNA) where: Base-Base interactions energy: -99.730 where: short stacking energy: -57.954 Base-Backbone interact. energy: -0.153 local terms energy: -80.717514 where: bonds (distance) C4'-P energy: -18.685 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -16.045 flat angles P-C4'-P energy: -10.799 tors. eta vs tors. theta energy: -11.762 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: 6, replica: 1 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -165.092872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.092872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.559075 (E_RNA) where: Base-Base interactions energy: -95.665 where: short stacking energy: -57.597 Base-Backbone interact. energy: -0.118 local terms energy: -69.776172 where: bonds (distance) C4'-P energy: -11.797 bonds (distance) P-C4' energy: -20.120 flat angles C4'-P-C4' energy: -18.443 flat angles P-C4'-P energy: -7.946 tors. eta vs tors. theta energy: -11.470 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: 7, replica: 3 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -181.230628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.230628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.266643 (E_RNA) where: Base-Base interactions energy: -93.022 where: short stacking energy: -65.960 Base-Backbone interact. energy: -0.031 local terms energy: -88.214030 where: bonds (distance) C4'-P energy: -18.935 bonds (distance) P-C4' energy: -20.937 flat angles C4'-P-C4' energy: -19.588 flat angles P-C4'-P energy: -10.625 tors. eta vs tors. theta energy: -18.129 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: 15 Temperature: 1.250000 Total energy: -151.160924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.160924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.160924 (E_RNA) where: Base-Base interactions energy: -72.173 where: short stacking energy: -41.243 Base-Backbone interact. energy: -1.302 local terms energy: -77.685203 where: bonds (distance) C4'-P energy: -19.126 bonds (distance) P-C4' energy: -19.725 flat angles C4'-P-C4' energy: -20.784 flat angles P-C4'-P energy: -11.923 tors. eta vs tors. theta energy: -6.127 Dist. restrs. and SS energy: -0.000 (S_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: 15 Temperature: 1.300000 Total energy: -143.710524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.710524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.759696 (E_RNA) where: Base-Base interactions energy: -76.723 where: short stacking energy: -53.732 Base-Backbone interact. energy: -0.098 local terms energy: -66.938990 where: bonds (distance) C4'-P energy: -19.454 bonds (distance) P-C4' energy: -14.412 flat angles C4'-P-C4' energy: -16.873 flat angles P-C4'-P energy: -10.545 tors. eta vs tors. theta energy: -5.656 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: 10 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -152.746672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.746672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.761660 (E_RNA) where: Base-Base interactions energy: -90.031 where: short stacking energy: -56.799 Base-Backbone interact. energy: -0.205 local terms energy: -62.525656 where: bonds (distance) C4'-P energy: -7.595 bonds (distance) P-C4' energy: -13.217 flat angles C4'-P-C4' energy: -22.328 flat angles P-C4'-P energy: -12.090 tors. eta vs tors. theta energy: -7.296 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: 2 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -248.006602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.006602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.006602 (E_RNA) where: Base-Base interactions energy: -143.890 where: short stacking energy: -93.657 Base-Backbone interact. energy: -0.466 local terms energy: -103.650850 where: bonds (distance) C4'-P energy: -19.205 bonds (distance) P-C4' energy: -22.379 flat angles C4'-P-C4' energy: -24.336 flat angles P-C4'-P energy: -11.789 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: 2, replica: 9 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -228.464036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.464036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.464036 (E_RNA) where: Base-Base interactions energy: -128.399 where: short stacking energy: -84.996 Base-Backbone interact. energy: -0.276 local terms energy: -99.789659 where: bonds (distance) C4'-P energy: -20.357 bonds (distance) P-C4' energy: -23.276 flat angles C4'-P-C4' energy: -21.432 flat angles P-C4'-P energy: -11.674 tors. eta vs tors. theta energy: -23.050 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: 6 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -205.023168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.023168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.023168 (E_RNA) where: Base-Base interactions energy: -103.666 where: short stacking energy: -68.922 Base-Backbone interact. energy: -0.202 local terms energy: -101.155601 where: bonds (distance) C4'-P energy: -20.964 bonds (distance) P-C4' energy: -19.493 flat angles C4'-P-C4' energy: -19.525 flat angles P-C4'-P energy: -17.598 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: 7 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -197.534418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.534418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.546797 (E_RNA) where: Base-Base interactions energy: -107.941 where: short stacking energy: -67.484 Base-Backbone interact. energy: -0.067 local terms energy: -89.538689 where: bonds (distance) C4'-P energy: -20.136 bonds (distance) P-C4' energy: -17.515 flat angles C4'-P-C4' energy: -21.041 flat angles P-C4'-P energy: -14.644 tors. eta vs tors. theta energy: -16.203 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: 1 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -181.095015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.095015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.100077 (E_RNA) where: Base-Base interactions energy: -105.673 where: short stacking energy: -63.559 Base-Backbone interact. energy: -0.130 local terms energy: -75.296732 where: bonds (distance) C4'-P energy: -17.840 bonds (distance) P-C4' energy: -15.542 flat angles C4'-P-C4' energy: -22.396 flat angles P-C4'-P energy: -9.054 tors. eta vs tors. theta energy: -10.466 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: 16 Temperature: 1.150000 Total energy: -157.506479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.506479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.534318 (E_RNA) where: Base-Base interactions energy: -87.549 where: short stacking energy: -47.003 Base-Backbone interact. energy: -0.640 local terms energy: -69.345506 where: bonds (distance) C4'-P energy: -12.014 bonds (distance) P-C4' energy: -18.763 flat angles C4'-P-C4' energy: -20.066 flat angles P-C4'-P energy: -9.742 tors. eta vs tors. theta energy: -8.761 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: 3 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -162.546734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.546734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.546734 (E_RNA) where: Base-Base interactions energy: -82.693 where: short stacking energy: -54.316 Base-Backbone interact. energy: -0.180 local terms energy: -79.673439 where: bonds (distance) C4'-P energy: -17.629 bonds (distance) P-C4' energy: -20.478 flat angles C4'-P-C4' energy: -20.865 flat angles P-C4'-P energy: -7.983 tors. eta vs tors. theta energy: -12.718 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: 8, replica: 8 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -154.815434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.815434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.815434 (E_RNA) where: Base-Base interactions energy: -84.581 where: short stacking energy: -48.559 Base-Backbone interact. energy: 0.644 local terms energy: -70.879346 where: bonds (distance) C4'-P energy: -19.489 bonds (distance) P-C4' energy: -15.929 flat angles C4'-P-C4' energy: -17.343 flat angles P-C4'-P energy: -9.109 tors. eta vs tors. theta energy: -9.009 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -145.231024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.231024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.396843 (E_RNA) where: Base-Base interactions energy: -66.180 where: short stacking energy: -41.981 Base-Backbone interact. energy: -0.223 local terms energy: -78.993930 where: bonds (distance) C4'-P energy: -18.250 bonds (distance) P-C4' energy: -23.723 flat angles C4'-P-C4' energy: -19.485 flat angles P-C4'-P energy: -10.252 tors. eta vs tors. theta energy: -7.283 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: 5 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -155.139948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.139948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.145178 (E_RNA) where: Base-Base interactions energy: -82.131 where: short stacking energy: -47.811 Base-Backbone interact. energy: -0.572 local terms energy: -72.442111 where: bonds (distance) C4'-P energy: -21.103 bonds (distance) P-C4' energy: -13.811 flat angles C4'-P-C4' energy: -18.196 flat angles P-C4'-P energy: -13.389 tors. eta vs tors. theta energy: -5.943 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: 17 Temperature: 0.900000 Total energy: -249.606325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.606325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.696535 (E_RNA) where: Base-Base interactions energy: -136.739 where: short stacking energy: -88.257 Base-Backbone interact. energy: -0.076 local terms energy: -112.881788 where: bonds (distance) C4'-P energy: -17.556 bonds (distance) P-C4' energy: -23.993 flat angles C4'-P-C4' energy: -23.522 flat angles P-C4'-P energy: -19.628 tors. eta vs tors. theta energy: -28.183 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: 2, replica: 9 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -225.600726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.600726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.600726 (E_RNA) where: Base-Base interactions energy: -128.008 where: short stacking energy: -86.224 Base-Backbone interact. energy: -0.148 local terms energy: -97.445207 where: bonds (distance) C4'-P energy: -17.566 bonds (distance) P-C4' energy: -24.411 flat angles C4'-P-C4' energy: -17.005 flat angles P-C4'-P energy: -14.335 tors. eta vs tors. theta energy: -24.128 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: 3, replica: 6 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -230.982271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.982271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.993698 (E_RNA) where: Base-Base interactions energy: -136.281 where: short stacking energy: -85.662 Base-Backbone interact. energy: -0.146 local terms energy: -94.566905 where: bonds (distance) C4'-P energy: -15.680 bonds (distance) P-C4' energy: -19.505 flat angles C4'-P-C4' energy: -20.818 flat angles P-C4'-P energy: -14.164 tors. eta vs tors. theta energy: -24.400 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: 17 Temperature: 1.050000 Total energy: -202.074443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.074443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.074443 (E_RNA) where: Base-Base interactions energy: -111.499 where: short stacking energy: -69.099 Base-Backbone interact. energy: -0.048 local terms energy: -90.527495 where: bonds (distance) C4'-P energy: -17.113 bonds (distance) P-C4' energy: -21.368 flat angles C4'-P-C4' energy: -20.942 flat angles P-C4'-P energy: -9.948 tors. eta vs tors. theta energy: -21.157 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: 5, replica: 7 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -198.222423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.222423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.222423 (E_RNA) where: Base-Base interactions energy: -105.238 where: short stacking energy: -56.382 Base-Backbone interact. energy: -0.127 local terms energy: -92.857074 where: bonds (distance) C4'-P energy: -19.456 bonds (distance) P-C4' energy: -21.806 flat angles C4'-P-C4' energy: -19.815 flat angles P-C4'-P energy: -12.409 tors. eta vs tors. theta energy: -19.371 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: 6, replica: 3 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -181.604008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.604008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.615423 (E_RNA) where: Base-Base interactions energy: -101.807 where: short stacking energy: -56.624 Base-Backbone interact. energy: -0.091 local terms energy: -79.717492 where: bonds (distance) C4'-P energy: -20.192 bonds (distance) P-C4' energy: -20.610 flat angles C4'-P-C4' energy: -13.915 flat angles P-C4'-P energy: -15.521 tors. eta vs tors. theta energy: -9.479 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: 4 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -146.487432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.487432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.487432 (E_RNA) where: Base-Base interactions energy: -72.234 where: short stacking energy: -45.304 Base-Backbone interact. energy: -0.054 local terms energy: -74.198950 where: bonds (distance) C4'-P energy: -20.886 bonds (distance) P-C4' energy: -18.964 flat angles C4'-P-C4' energy: -14.901 flat angles P-C4'-P energy: -14.324 tors. eta vs tors. theta energy: -5.124 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: 8, replica: 10 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -153.700307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.700307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.708037 (E_RNA) where: Base-Base interactions energy: -75.225 where: short stacking energy: -41.549 Base-Backbone interact. energy: -0.216 local terms energy: -78.267635 where: bonds (distance) C4'-P energy: -20.995 bonds (distance) P-C4' energy: -22.359 flat angles C4'-P-C4' energy: -24.335 flat angles P-C4'-P energy: -5.300 tors. eta vs tors. theta energy: -5.279 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: 17 Temperature: 1.300000 Total energy: -141.507400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.507400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.571936 (E_RNA) where: Base-Base interactions energy: -74.816 where: short stacking energy: -47.827 Base-Backbone interact. energy: -0.252 local terms energy: -66.503868 where: bonds (distance) C4'-P energy: -18.752 bonds (distance) P-C4' energy: -19.096 flat angles C4'-P-C4' energy: -15.587 flat angles P-C4'-P energy: -5.743 tors. eta vs tors. theta energy: -7.327 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: 5 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -156.967708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.967708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.999310 (E_RNA) where: Base-Base interactions energy: -85.159 where: short stacking energy: -52.168 Base-Backbone interact. energy: 0.069 local terms energy: -71.909054 where: bonds (distance) C4'-P energy: -16.062 bonds (distance) P-C4' energy: -15.773 flat angles C4'-P-C4' energy: -18.326 flat angles P-C4'-P energy: -13.281 tors. eta vs tors. theta energy: -8.467 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: 18 Temperature: 0.900000 Total energy: -239.566531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.566531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.566531 (E_RNA) where: Base-Base interactions energy: -133.864 where: short stacking energy: -91.295 Base-Backbone interact. energy: -0.118 local terms energy: -105.584888 where: bonds (distance) C4'-P energy: -17.079 bonds (distance) P-C4' energy: -22.839 flat angles C4'-P-C4' energy: -24.280 flat angles P-C4'-P energy: -13.767 tors. eta vs tors. theta energy: -27.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -215.643258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.643258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.656971 (E_RNA) where: Base-Base interactions energy: -114.823 where: short stacking energy: -75.207 Base-Backbone interact. energy: -0.041 local terms energy: -100.792299 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -21.330 flat angles C4'-P-C4' energy: -19.564 flat angles P-C4'-P energy: -16.079 tors. eta vs tors. theta energy: -22.123 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: 18 Temperature: 1.000000 Total energy: -200.257541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.257541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.264842 (E_RNA) where: Base-Base interactions energy: -116.274 where: short stacking energy: -74.819 Base-Backbone interact. energy: -0.151 local terms energy: -83.839151 where: bonds (distance) C4'-P energy: -17.792 bonds (distance) P-C4' energy: -16.695 flat angles C4'-P-C4' energy: -17.217 flat angles P-C4'-P energy: -14.423 tors. eta vs tors. theta energy: -17.713 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: 6 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -204.627151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.627151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.636371 (E_RNA) where: Base-Base interactions energy: -119.438 where: short stacking energy: -75.228 Base-Backbone interact. energy: -0.755 local terms energy: -84.443134 where: bonds (distance) C4'-P energy: -12.200 bonds (distance) P-C4' energy: -18.312 flat angles C4'-P-C4' energy: -21.197 flat angles P-C4'-P energy: -12.383 tors. eta vs tors. theta energy: -20.350 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: 3 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -186.900294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.900294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.900294 (E_RNA) where: Base-Base interactions energy: -97.661 where: short stacking energy: -60.530 Base-Backbone interact. energy: -0.123 local terms energy: -89.115876 where: bonds (distance) C4'-P energy: -18.021 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -20.948 flat angles P-C4'-P energy: -11.180 tors. eta vs tors. theta energy: -14.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -184.184752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.184752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.253926 (E_RNA) where: Base-Base interactions energy: -88.751 where: short stacking energy: -59.952 Base-Backbone interact. energy: -0.029 local terms energy: -95.474645 where: bonds (distance) C4'-P energy: -19.389 bonds (distance) P-C4' energy: -19.942 flat angles C4'-P-C4' energy: -20.371 flat angles P-C4'-P energy: -15.870 tors. eta vs tors. theta energy: -19.903 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: 10 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -181.503653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.503653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.593912 (E_RNA) where: Base-Base interactions energy: -103.739 where: short stacking energy: -66.548 Base-Backbone interact. energy: -0.248 local terms energy: -77.607352 where: bonds (distance) C4'-P energy: -17.308 bonds (distance) P-C4' energy: -19.643 flat angles C4'-P-C4' energy: -12.480 flat angles P-C4'-P energy: -10.320 tors. eta vs tors. theta energy: -17.856 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: 8, replica: 4 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -152.438104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.438104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.438104 (E_RNA) where: Base-Base interactions energy: -83.179 where: short stacking energy: -51.593 Base-Backbone interact. energy: -0.039 local terms energy: -69.219847 where: bonds (distance) C4'-P energy: -10.236 bonds (distance) P-C4' energy: -20.863 flat angles C4'-P-C4' energy: -12.775 flat angles P-C4'-P energy: -15.457 tors. eta vs tors. theta energy: -9.889 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: 9, replica: 8 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -149.021033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.021033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.068938 (E_RNA) where: Base-Base interactions energy: -71.453 where: short stacking energy: -36.476 Base-Backbone interact. energy: 0.657 local terms energy: -78.273781 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -23.645 flat angles C4'-P-C4' energy: -14.606 flat angles P-C4'-P energy: -11.683 tors. eta vs tors. theta energy: -7.874 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: 5 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -131.228165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.228165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.308113 (E_RNA) where: Base-Base interactions energy: -67.510 where: short stacking energy: -47.349 Base-Backbone interact. energy: -0.121 local terms energy: -63.677381 where: bonds (distance) C4'-P energy: -12.141 bonds (distance) P-C4' energy: -19.789 flat angles C4'-P-C4' energy: -20.819 flat angles P-C4'-P energy: -8.762 tors. eta vs tors. theta energy: -2.167 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: 2 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -235.059759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.059759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.067986 (E_RNA) where: Base-Base interactions energy: -128.806 where: short stacking energy: -85.232 Base-Backbone interact. energy: -0.208 local terms energy: -106.054196 where: bonds (distance) C4'-P energy: -23.678 bonds (distance) P-C4' energy: -23.772 flat angles C4'-P-C4' energy: -21.404 flat angles P-C4'-P energy: -12.710 tors. eta vs tors. theta energy: -24.490 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: 9 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -209.233620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.233620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.240676 (E_RNA) where: Base-Base interactions energy: -124.803 where: short stacking energy: -72.316 Base-Backbone interact. energy: -0.207 local terms energy: -84.230465 where: bonds (distance) C4'-P energy: -18.756 bonds (distance) P-C4' energy: -18.496 flat angles C4'-P-C4' energy: -24.685 flat angles P-C4'-P energy: -10.691 tors. eta vs tors. theta energy: -11.602 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: 1 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -178.573751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.573751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.587582 (E_RNA) where: Base-Base interactions energy: -102.183 where: short stacking energy: -57.575 Base-Backbone interact. energy: -0.340 local terms energy: -76.064325 where: bonds (distance) C4'-P energy: -15.139 bonds (distance) P-C4' energy: -19.358 flat angles C4'-P-C4' energy: -21.054 flat angles P-C4'-P energy: -11.438 tors. eta vs tors. theta energy: -9.075 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: 3 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -194.997356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.997356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.997356 (E_RNA) where: Base-Base interactions energy: -111.180 where: short stacking energy: -74.418 Base-Backbone interact. energy: -0.231 local terms energy: -83.587193 where: bonds (distance) C4'-P energy: -14.749 bonds (distance) P-C4' energy: -18.539 flat angles C4'-P-C4' energy: -20.893 flat angles P-C4'-P energy: -12.534 tors. eta vs tors. theta energy: -16.872 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: 6 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -200.832188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.832188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.832188 (E_RNA) where: Base-Base interactions energy: -108.509 where: short stacking energy: -69.300 Base-Backbone interact. energy: -0.027 local terms energy: -92.296256 where: bonds (distance) C4'-P energy: -16.649 bonds (distance) P-C4' energy: -21.686 flat angles C4'-P-C4' energy: -16.441 flat angles P-C4'-P energy: -16.690 tors. eta vs tors. theta energy: -20.830 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: 7 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -194.659334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.659334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.677375 (E_RNA) where: Base-Base interactions energy: -107.526 where: short stacking energy: -64.317 Base-Backbone interact. energy: -0.076 local terms energy: -87.076239 where: bonds (distance) C4'-P energy: -21.297 bonds (distance) P-C4' energy: -18.515 flat angles C4'-P-C4' energy: -16.513 flat angles P-C4'-P energy: -12.498 tors. eta vs tors. theta energy: -18.253 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: 19 Temperature: 1.200000 Total energy: -158.765974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.765974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.765974 (E_RNA) where: Base-Base interactions energy: -81.663 where: short stacking energy: -50.982 Base-Backbone interact. energy: -0.081 local terms energy: -77.022350 where: bonds (distance) C4'-P energy: -17.322 bonds (distance) P-C4' energy: -21.352 flat angles C4'-P-C4' energy: -19.699 flat angles P-C4'-P energy: -14.291 tors. eta vs tors. theta energy: -4.359 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: 8 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -170.326689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.326689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.490441 (E_RNA) where: Base-Base interactions energy: -95.010 where: short stacking energy: -60.887 Base-Backbone interact. energy: -0.144 local terms energy: -75.336674 where: bonds (distance) C4'-P energy: -20.334 bonds (distance) P-C4' energy: -21.484 flat angles C4'-P-C4' energy: -11.357 flat angles P-C4'-P energy: -8.245 tors. eta vs tors. theta energy: -13.916 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: 4 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -149.656862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.656862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.656862 (E_RNA) where: Base-Base interactions energy: -75.842 where: short stacking energy: -37.561 Base-Backbone interact. energy: 1.284 local terms energy: -75.098613 where: bonds (distance) C4'-P energy: -17.925 bonds (distance) P-C4' energy: -15.176 flat angles C4'-P-C4' energy: -22.124 flat angles P-C4'-P energy: -7.908 tors. eta vs tors. theta energy: -11.965 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: 10, replica: 5 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -124.824394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.824394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.867019 (E_RNA) where: Base-Base interactions energy: -62.315 where: short stacking energy: -32.611 Base-Backbone interact. energy: 2.751 local terms energy: -65.303023 where: bonds (distance) C4'-P energy: -14.862 bonds (distance) P-C4' energy: -20.958 flat angles C4'-P-C4' energy: -17.513 flat angles P-C4'-P energy: -8.896 tors. eta vs tors. theta energy: -3.075 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: 2 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -233.157664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.157664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.173287 (E_RNA) where: Base-Base interactions energy: -128.886 where: short stacking energy: -89.390 Base-Backbone interact. energy: -0.067 local terms energy: -104.219778 where: bonds (distance) C4'-P energy: -19.886 bonds (distance) P-C4' energy: -22.030 flat angles C4'-P-C4' energy: -21.620 flat angles P-C4'-P energy: -15.798 tors. eta vs tors. theta energy: -24.887 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: 20 Temperature: 0.950000 Total energy: -211.454488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.454488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.492801 (E_RNA) where: Base-Base interactions energy: -111.790 where: short stacking energy: -70.121 Base-Backbone interact. energy: 0.655 local terms energy: -100.357019 where: bonds (distance) C4'-P energy: -19.348 bonds (distance) P-C4' energy: -19.832 flat angles C4'-P-C4' energy: -18.730 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -22.011 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: 3 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -209.996278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.996278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.996278 (E_RNA) where: Base-Base interactions energy: -118.222 where: short stacking energy: -68.990 Base-Backbone interact. energy: -0.079 local terms energy: -91.695748 where: bonds (distance) C4'-P energy: -18.662 bonds (distance) P-C4' energy: -17.416 flat angles C4'-P-C4' energy: -21.120 flat angles P-C4'-P energy: -17.681 tors. eta vs tors. theta energy: -16.817 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: 4, replica: 1 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -183.929727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.929727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.944290 (E_RNA) where: Base-Base interactions energy: -92.256 where: short stacking energy: -55.014 Base-Backbone interact. energy: 0.617 local terms energy: -92.304464 where: bonds (distance) C4'-P energy: -18.877 bonds (distance) P-C4' energy: -19.643 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -16.675 tors. eta vs tors. theta energy: -15.082 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: 6 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -198.458852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.458852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.459514 (E_RNA) where: Base-Base interactions energy: -110.127 where: short stacking energy: -72.163 Base-Backbone interact. energy: 0.108 local terms energy: -88.440500 where: bonds (distance) C4'-P energy: -15.002 bonds (distance) P-C4' energy: -19.981 flat angles C4'-P-C4' energy: -20.626 flat angles P-C4'-P energy: -16.120 tors. eta vs tors. theta energy: -16.711 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: 7 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -175.685772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.685772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.715828 (E_RNA) where: Base-Base interactions energy: -102.671 where: short stacking energy: -50.302 Base-Backbone interact. energy: -0.245 local terms energy: -72.799820 where: bonds (distance) C4'-P energy: -19.975 bonds (distance) P-C4' energy: -14.549 flat angles C4'-P-C4' energy: -15.702 flat angles P-C4'-P energy: -12.231 tors. eta vs tors. theta energy: -10.343 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: 7, replica: 8 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -170.659687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.659687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.666122 (E_RNA) where: Base-Base interactions energy: -87.389 where: short stacking energy: -55.301 Base-Backbone interact. energy: -0.260 local terms energy: -83.017338 where: bonds (distance) C4'-P energy: -17.597 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -22.075 flat angles P-C4'-P energy: -13.698 tors. eta vs tors. theta energy: -5.752 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: 10 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -145.744985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.744985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.744985 (E_RNA) where: Base-Base interactions energy: -66.547 where: short stacking energy: -38.407 Base-Backbone interact. energy: -1.099 local terms energy: -78.098619 where: bonds (distance) C4'-P energy: -19.523 bonds (distance) P-C4' energy: -14.567 flat angles C4'-P-C4' energy: -21.076 flat angles P-C4'-P energy: -11.031 tors. eta vs tors. theta energy: -11.902 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: 9, replica: 4 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -148.364044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.364044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.364044 (E_RNA) where: Base-Base interactions energy: -69.374 where: short stacking energy: -40.166 Base-Backbone interact. energy: -0.901 local terms energy: -78.089174 where: bonds (distance) C4'-P energy: -16.452 bonds (distance) P-C4' energy: -21.015 flat angles C4'-P-C4' energy: -19.832 flat angles P-C4'-P energy: -14.517 tors. eta vs tors. theta energy: -6.274 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: 10, replica: 5 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -132.656732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.656732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.676304 (E_RNA) where: Base-Base interactions energy: -71.259 where: short stacking energy: -33.290 Base-Backbone interact. energy: 0.177 local terms energy: -61.594099 where: bonds (distance) C4'-P energy: -11.950 bonds (distance) P-C4' energy: -19.330 flat angles C4'-P-C4' energy: -15.413 flat angles P-C4'-P energy: -11.224 tors. eta vs tors. theta energy: -3.678 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: 2 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -237.905105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.905105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.930133 (E_RNA) where: Base-Base interactions energy: -132.975 where: short stacking energy: -94.576 Base-Backbone interact. energy: -0.235 local terms energy: -104.720290 where: bonds (distance) C4'-P energy: -18.973 bonds (distance) P-C4' energy: -21.953 flat angles C4'-P-C4' energy: -21.267 flat angles P-C4'-P energy: -15.782 tors. eta vs tors. theta energy: -26.746 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: 21 Temperature: 0.950000 Total energy: -218.413089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.413089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.443996 (E_RNA) where: Base-Base interactions energy: -122.961 where: short stacking energy: -82.745 Base-Backbone interact. energy: -0.132 local terms energy: -95.350081 where: bonds (distance) C4'-P energy: -21.973 bonds (distance) P-C4' energy: -18.536 flat angles C4'-P-C4' energy: -22.020 flat angles P-C4'-P energy: -9.762 tors. eta vs tors. theta energy: -23.059 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: 9 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -186.855127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.855127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.855127 (E_RNA) where: Base-Base interactions energy: -103.525 where: short stacking energy: -64.088 Base-Backbone interact. energy: -0.047 local terms energy: -83.283603 where: bonds (distance) C4'-P energy: -17.462 bonds (distance) P-C4' energy: -21.838 flat angles C4'-P-C4' energy: -15.291 flat angles P-C4'-P energy: -13.325 tors. eta vs tors. theta energy: -15.367 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: 4, replica: 1 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -205.145561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.145561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.147735 (E_RNA) where: Base-Base interactions energy: -111.677 where: short stacking energy: -77.956 Base-Backbone interact. energy: -0.025 local terms energy: -93.445912 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -22.157 flat angles C4'-P-C4' energy: -16.457 flat angles P-C4'-P energy: -14.391 tors. eta vs tors. theta energy: -19.444 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: 6 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -178.621222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.621222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.696470 (E_RNA) where: Base-Base interactions energy: -97.025 where: short stacking energy: -58.305 Base-Backbone interact. energy: 1.190 local terms energy: -82.861507 where: bonds (distance) C4'-P energy: -17.737 bonds (distance) P-C4' energy: -19.883 flat angles C4'-P-C4' energy: -14.694 flat angles P-C4'-P energy: -15.889 tors. eta vs tors. theta energy: -14.659 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: 8 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -190.629788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.629788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.684184 (E_RNA) where: Base-Base interactions energy: -103.643 where: short stacking energy: -54.969 Base-Backbone interact. energy: -0.156 local terms energy: -86.884925 where: bonds (distance) C4'-P energy: -20.532 bonds (distance) P-C4' energy: -21.058 flat angles C4'-P-C4' energy: -16.887 flat angles P-C4'-P energy: -15.187 tors. eta vs tors. theta energy: -13.221 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: 7 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -166.307946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.307946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.314865 (E_RNA) where: Base-Base interactions energy: -80.714 where: short stacking energy: -50.463 Base-Backbone interact. energy: -0.329 local terms energy: -85.272211 where: bonds (distance) C4'-P energy: -20.593 bonds (distance) P-C4' energy: -16.128 flat angles C4'-P-C4' energy: -21.279 flat angles P-C4'-P energy: -12.724 tors. eta vs tors. theta energy: -14.548 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: 21 Temperature: 1.250000 Total energy: -157.084321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.084321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.084321 (E_RNA) where: Base-Base interactions energy: -84.414 where: short stacking energy: -41.100 Base-Backbone interact. energy: -0.331 local terms energy: -72.338928 where: bonds (distance) C4'-P energy: -18.984 bonds (distance) P-C4' energy: -21.363 flat angles C4'-P-C4' energy: -16.173 flat angles P-C4'-P energy: -7.240 tors. eta vs tors. theta energy: -8.579 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: 9, replica: 4 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -142.043557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.043557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.043557 (E_RNA) where: Base-Base interactions energy: -75.140 where: short stacking energy: -43.414 Base-Backbone interact. energy: -0.181 local terms energy: -66.723457 where: bonds (distance) C4'-P energy: -18.679 bonds (distance) P-C4' energy: -15.114 flat angles C4'-P-C4' energy: -15.274 flat angles P-C4'-P energy: -15.553 tors. eta vs tors. theta energy: -2.103 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: 5 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -141.828162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.828162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.955437 (E_RNA) where: Base-Base interactions energy: -70.235 where: short stacking energy: -36.781 Base-Backbone interact. energy: -0.207 local terms energy: -71.513095 where: bonds (distance) C4'-P energy: -19.109 bonds (distance) P-C4' energy: -12.515 flat angles C4'-P-C4' energy: -21.142 flat angles P-C4'-P energy: -11.940 tors. eta vs tors. theta energy: -6.806 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: 1, replica: 2 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -237.183558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.183558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.183558 (E_RNA) where: Base-Base interactions energy: -129.785 where: short stacking energy: -91.169 Base-Backbone interact. energy: -0.084 local terms energy: -107.314353 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -19.848 flat angles C4'-P-C4' energy: -25.030 flat angles P-C4'-P energy: -13.094 tors. eta vs tors. theta energy: -28.524 Dist. restrs. and SS energy: 0.000 (S_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: 22 Temperature: 0.950000 Total energy: -214.104607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.104607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.127695 (E_RNA) where: Base-Base interactions energy: -120.251 where: short stacking energy: -78.462 Base-Backbone interact. energy: -0.170 local terms energy: -93.706585 where: bonds (distance) C4'-P energy: -20.368 bonds (distance) P-C4' energy: -20.398 flat angles C4'-P-C4' energy: -20.783 flat angles P-C4'-P energy: -13.492 tors. eta vs tors. theta energy: -18.666 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: 1 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -210.837633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.837633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.840532 (E_RNA) where: Base-Base interactions energy: -114.953 where: short stacking energy: -69.522 Base-Backbone interact. energy: -0.077 local terms energy: -95.811054 where: bonds (distance) C4'-P energy: -19.184 bonds (distance) P-C4' energy: -19.542 flat angles C4'-P-C4' energy: -24.291 flat angles P-C4'-P energy: -11.164 tors. eta vs tors. theta energy: -21.629 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: 22 Temperature: 1.050000 Total energy: -200.796383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.796383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.812800 (E_RNA) where: Base-Base interactions energy: -114.049 where: short stacking energy: -70.717 Base-Backbone interact. energy: -0.138 local terms energy: -86.625468 where: bonds (distance) C4'-P energy: -15.515 bonds (distance) P-C4' energy: -21.983 flat angles C4'-P-C4' energy: -20.004 flat angles P-C4'-P energy: -11.481 tors. eta vs tors. theta energy: -17.642 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: 22 Temperature: 1.100000 Total energy: -177.360506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.360506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.386104 (E_RNA) where: Base-Base interactions energy: -95.260 where: short stacking energy: -57.139 Base-Backbone interact. energy: -0.196 local terms energy: -81.929520 where: bonds (distance) C4'-P energy: -18.899 bonds (distance) P-C4' energy: -21.309 flat angles C4'-P-C4' energy: -16.204 flat angles P-C4'-P energy: -12.388 tors. eta vs tors. theta energy: -13.129 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: 22 Temperature: 1.150000 Total energy: -194.523950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.523950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.560209 (E_RNA) where: Base-Base interactions energy: -104.065 where: short stacking energy: -62.585 Base-Backbone interact. energy: -0.678 local terms energy: -89.817530 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -19.088 flat angles C4'-P-C4' energy: -20.897 flat angles P-C4'-P energy: -9.081 tors. eta vs tors. theta energy: -17.892 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: 7 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -165.911677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.911677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.949497 (E_RNA) where: Base-Base interactions energy: -84.816 where: short stacking energy: -58.018 Base-Backbone interact. energy: -0.193 local terms energy: -80.940459 where: bonds (distance) C4'-P energy: -23.236 bonds (distance) P-C4' energy: -13.786 flat angles C4'-P-C4' energy: -17.956 flat angles P-C4'-P energy: -12.049 tors. eta vs tors. theta energy: -13.914 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: 10 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -161.104858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.104858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.130211 (E_RNA) where: Base-Base interactions energy: -84.812 where: short stacking energy: -59.039 Base-Backbone interact. energy: -0.813 local terms energy: -75.505495 where: bonds (distance) C4'-P energy: -17.428 bonds (distance) P-C4' energy: -17.827 flat angles C4'-P-C4' energy: -12.059 flat angles P-C4'-P energy: -12.509 tors. eta vs tors. theta energy: -15.682 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: 5 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -136.820555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.820555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.888724 (E_RNA) where: Base-Base interactions energy: -76.974 where: short stacking energy: -48.363 Base-Backbone interact. energy: 0.011 local terms energy: -59.925736 where: bonds (distance) C4'-P energy: -15.742 bonds (distance) P-C4' energy: -22.201 flat angles C4'-P-C4' energy: -14.437 flat angles P-C4'-P energy: -4.436 tors. eta vs tors. theta energy: -3.110 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: 4 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -150.844985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.844985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.844985 (E_RNA) where: Base-Base interactions energy: -79.341 where: short stacking energy: -39.365 Base-Backbone interact. energy: 0.029 local terms energy: -71.533290 where: bonds (distance) C4'-P energy: -17.030 bonds (distance) P-C4' energy: -18.744 flat angles C4'-P-C4' energy: -17.792 flat angles P-C4'-P energy: -13.140 tors. eta vs tors. theta energy: -4.827 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: 1, replica: 2 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -232.908395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.908395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.908395 (E_RNA) where: Base-Base interactions energy: -128.476 where: short stacking energy: -94.705 Base-Backbone interact. energy: -0.136 local terms energy: -104.296415 where: bonds (distance) C4'-P energy: -21.303 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -19.455 flat angles P-C4'-P energy: -14.294 tors. eta vs tors. theta energy: -25.349 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: 2, replica: 3 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -225.147915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.147915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.147915 (E_RNA) where: Base-Base interactions energy: -128.529 where: short stacking energy: -76.281 Base-Backbone interact. energy: 1.455 local terms energy: -98.074110 where: bonds (distance) C4'-P energy: -19.617 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -24.436 flat angles P-C4'-P energy: -11.365 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: 1 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -199.421563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.421563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.457130 (E_RNA) where: Base-Base interactions energy: -110.768 where: short stacking energy: -68.744 Base-Backbone interact. energy: 0.957 local terms energy: -89.645292 where: bonds (distance) C4'-P energy: -22.309 bonds (distance) P-C4' energy: -18.582 flat angles C4'-P-C4' energy: -22.600 flat angles P-C4'-P energy: -12.649 tors. eta vs tors. theta energy: -13.506 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: 4, replica: 8 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -199.023224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.023224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.624359 (E_RNA) where: Base-Base interactions energy: -109.603 where: short stacking energy: -60.575 Base-Backbone interact. energy: -0.231 local terms energy: -89.789764 where: bonds (distance) C4'-P energy: -20.507 bonds (distance) P-C4' energy: -18.073 flat angles C4'-P-C4' energy: -18.504 flat angles P-C4'-P energy: -13.667 tors. eta vs tors. theta energy: -19.039 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -184.694625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.694625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.771455 (E_RNA) where: Base-Base interactions energy: -105.262 where: short stacking energy: -64.072 Base-Backbone interact. energy: 0.671 local terms energy: -80.180681 where: bonds (distance) C4'-P energy: -14.688 bonds (distance) P-C4' energy: -16.269 flat angles C4'-P-C4' energy: -21.920 flat angles P-C4'-P energy: -15.143 tors. eta vs tors. theta energy: -12.160 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: 7 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -150.027007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.027007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.029579 (E_RNA) where: Base-Base interactions energy: -74.194 where: short stacking energy: -48.388 Base-Backbone interact. energy: 0.007 local terms energy: -75.842669 where: bonds (distance) C4'-P energy: -19.208 bonds (distance) P-C4' energy: -21.417 flat angles C4'-P-C4' energy: -18.441 flat angles P-C4'-P energy: -5.726 tors. eta vs tors. theta energy: -11.051 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: 6 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -154.648422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.648422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.721845 (E_RNA) where: Base-Base interactions energy: -81.677 where: short stacking energy: -48.703 Base-Backbone interact. energy: 0.271 local terms energy: -73.315975 where: bonds (distance) C4'-P energy: -21.067 bonds (distance) P-C4' energy: -17.161 flat angles C4'-P-C4' energy: -18.488 flat angles P-C4'-P energy: -13.719 tors. eta vs tors. theta energy: -2.881 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: 5 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -154.563693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.563693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.563693 (E_RNA) where: Base-Base interactions energy: -79.484 where: short stacking energy: -44.800 Base-Backbone interact. energy: -0.526 local terms energy: -74.553733 where: bonds (distance) C4'-P energy: -18.044 bonds (distance) P-C4' energy: -23.069 flat angles C4'-P-C4' energy: -18.342 flat angles P-C4'-P energy: -9.401 tors. eta vs tors. theta energy: -5.697 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: 9, replica: 10 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -144.434873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.434873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.512860 (E_RNA) where: Base-Base interactions energy: -81.230 where: short stacking energy: -43.522 Base-Backbone interact. energy: -0.507 local terms energy: -62.776450 where: bonds (distance) C4'-P energy: -16.041 bonds (distance) P-C4' energy: -16.199 flat angles C4'-P-C4' energy: -19.083 flat angles P-C4'-P energy: -4.398 tors. eta vs tors. theta energy: -7.055 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: 10, replica: 4 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -145.748702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.748702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.748702 (E_RNA) where: Base-Base interactions energy: -67.545 where: short stacking energy: -40.015 Base-Backbone interact. energy: -0.090 local terms energy: -78.114305 where: bonds (distance) C4'-P energy: -19.718 bonds (distance) P-C4' energy: -20.143 flat angles C4'-P-C4' energy: -18.086 flat angles P-C4'-P energy: -10.527 tors. eta vs tors. theta energy: -9.639 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: 1, replica: 3 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -234.895576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.895576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.018924 (E_RNA) where: Base-Base interactions energy: -134.709 where: short stacking energy: -78.650 Base-Backbone interact. energy: -0.038 local terms energy: -100.271205 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -22.812 flat angles C4'-P-C4' energy: -22.106 flat angles P-C4'-P energy: -15.903 tors. eta vs tors. theta energy: -16.877 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: 2, replica: 2 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -228.545564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.545564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.562606 (E_RNA) where: Base-Base interactions energy: -121.757 where: short stacking energy: -80.360 Base-Backbone interact. energy: -0.102 local terms energy: -106.702945 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -23.077 flat angles C4'-P-C4' energy: -21.440 flat angles P-C4'-P energy: -14.897 tors. eta vs tors. theta energy: -24.736 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: 1 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -216.540978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.540978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.540978 (E_RNA) where: Base-Base interactions energy: -114.329 where: short stacking energy: -74.562 Base-Backbone interact. energy: -0.001 local terms energy: -102.210835 where: bonds (distance) C4'-P energy: -20.451 bonds (distance) P-C4' energy: -20.857 flat angles C4'-P-C4' energy: -21.585 flat angles P-C4'-P energy: -16.806 tors. eta vs tors. theta energy: -22.512 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: 4, replica: 8 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -195.638296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.638296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.714939 (E_RNA) where: Base-Base interactions energy: -114.126 where: short stacking energy: -67.805 Base-Backbone interact. energy: 0.646 local terms energy: -82.235409 where: bonds (distance) C4'-P energy: -19.141 bonds (distance) P-C4' energy: -22.076 flat angles C4'-P-C4' energy: -19.507 flat angles P-C4'-P energy: -9.358 tors. eta vs tors. theta energy: -12.154 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: 7 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -170.434880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.434880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.434880 (E_RNA) where: Base-Base interactions energy: -90.088 where: short stacking energy: -58.547 Base-Backbone interact. energy: -0.011 local terms energy: -80.336125 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -11.662 flat angles C4'-P-C4' energy: -19.067 flat angles P-C4'-P energy: -13.912 tors. eta vs tors. theta energy: -13.713 Dist. restrs. and SS energy: 0.000 (S_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: 24 Temperature: 1.150000 Total energy: -180.420702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.420702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.493285 (E_RNA) where: Base-Base interactions energy: -103.953 where: short stacking energy: -70.591 Base-Backbone interact. energy: -0.240 local terms energy: -76.300283 where: bonds (distance) C4'-P energy: -14.935 bonds (distance) P-C4' energy: -19.411 flat angles C4'-P-C4' energy: -15.352 flat angles P-C4'-P energy: -8.931 tors. eta vs tors. theta energy: -17.672 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: 6 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -168.978769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.978769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.113367 (E_RNA) where: Base-Base interactions energy: -92.537 where: short stacking energy: -54.337 Base-Backbone interact. energy: -0.242 local terms energy: -76.334651 where: bonds (distance) C4'-P energy: -18.085 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -15.398 flat angles P-C4'-P energy: -11.444 tors. eta vs tors. theta energy: -8.653 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: 8, replica: 5 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -162.886145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.886145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.050708 (E_RNA) where: Base-Base interactions energy: -98.559 where: short stacking energy: -53.737 Base-Backbone interact. energy: -0.123 local terms energy: -64.369410 where: bonds (distance) C4'-P energy: -18.600 bonds (distance) P-C4' energy: -15.587 flat angles C4'-P-C4' energy: -11.944 flat angles P-C4'-P energy: -9.176 tors. eta vs tors. theta energy: -9.063 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: 9, replica: 4 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -130.693543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.693543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.827793 (E_RNA) where: Base-Base interactions energy: -70.485 where: short stacking energy: -41.511 Base-Backbone interact. energy: 3.163 local terms energy: -63.505268 where: bonds (distance) C4'-P energy: -17.050 bonds (distance) P-C4' energy: -19.465 flat angles C4'-P-C4' energy: -14.442 flat angles P-C4'-P energy: -10.279 tors. eta vs tors. theta energy: -2.270 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: 10 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -145.245900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.245900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.414191 (E_RNA) where: Base-Base interactions energy: -73.901 where: short stacking energy: -43.458 Base-Backbone interact. energy: -0.080 local terms energy: -71.432946 where: bonds (distance) C4'-P energy: -12.725 bonds (distance) P-C4' energy: -18.477 flat angles C4'-P-C4' energy: -22.296 flat angles P-C4'-P energy: -9.868 tors. eta vs tors. theta energy: -8.066 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: 1, replica: 3 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -231.681835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.681835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.728846 (E_RNA) where: Base-Base interactions energy: -132.639 where: short stacking energy: -84.803 Base-Backbone interact. energy: -0.073 local terms energy: -99.017070 where: bonds (distance) C4'-P energy: -21.132 bonds (distance) P-C4' energy: -22.441 flat angles C4'-P-C4' energy: -20.760 flat angles P-C4'-P energy: -12.118 tors. eta vs tors. theta energy: -22.565 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: 2, replica: 2 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -223.887255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.887255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.909561 (E_RNA) where: Base-Base interactions energy: -123.076 where: short stacking energy: -77.771 Base-Backbone interact. energy: -0.101 local terms energy: -100.733249 where: bonds (distance) C4'-P energy: -20.656 bonds (distance) P-C4' energy: -18.412 flat angles C4'-P-C4' energy: -24.354 flat angles P-C4'-P energy: -14.340 tors. eta vs tors. theta energy: -22.971 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: 3, replica: 1 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -190.193859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.193859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.452228 (E_RNA) where: Base-Base interactions energy: -105.671 where: short stacking energy: -68.346 Base-Backbone interact. energy: -0.212 local terms energy: -84.569793 where: bonds (distance) C4'-P energy: -20.189 bonds (distance) P-C4' energy: -23.614 flat angles C4'-P-C4' energy: -17.036 flat angles P-C4'-P energy: -14.064 tors. eta vs tors. theta energy: -9.668 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: 4, replica: 8 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -206.306244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.306244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.306244 (E_RNA) where: Base-Base interactions energy: -113.794 where: short stacking energy: -63.584 Base-Backbone interact. energy: -0.073 local terms energy: -92.439136 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -20.788 flat angles C4'-P-C4' energy: -23.762 flat angles P-C4'-P energy: -16.194 tors. eta vs tors. theta energy: -11.798 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: 5, replica: 7 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -158.485981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.485981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.485981 (E_RNA) where: Base-Base interactions energy: -80.313 where: short stacking energy: -53.902 Base-Backbone interact. energy: 0.305 local terms energy: -78.478503 where: bonds (distance) C4'-P energy: -18.252 bonds (distance) P-C4' energy: -20.328 flat angles C4'-P-C4' energy: -20.067 flat angles P-C4'-P energy: -12.320 tors. eta vs tors. theta energy: -7.512 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: 6, replica: 6 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -178.228253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.228253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.228253 (E_RNA) where: Base-Base interactions energy: -95.233 where: short stacking energy: -51.646 Base-Backbone interact. energy: -0.318 local terms energy: -82.677571 where: bonds (distance) C4'-P energy: -19.809 bonds (distance) P-C4' energy: -21.014 flat angles C4'-P-C4' energy: -21.554 flat angles P-C4'-P energy: -9.026 tors. eta vs tors. theta energy: -11.275 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: 7, replica: 9 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -164.255838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.255838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.365470 (E_RNA) where: Base-Base interactions energy: -89.973 where: short stacking energy: -59.330 Base-Backbone interact. energy: 0.862 local terms energy: -75.254998 where: bonds (distance) C4'-P energy: -12.450 bonds (distance) P-C4' energy: -11.862 flat angles C4'-P-C4' energy: -19.750 flat angles P-C4'-P energy: -15.241 tors. eta vs tors. theta energy: -15.952 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: 4 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -153.047408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.047408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.047408 (E_RNA) where: Base-Base interactions energy: -76.665 where: short stacking energy: -49.410 Base-Backbone interact. energy: -0.023 local terms energy: -76.358913 where: bonds (distance) C4'-P energy: -18.930 bonds (distance) P-C4' energy: -17.631 flat angles C4'-P-C4' energy: -15.697 flat angles P-C4'-P energy: -11.943 tors. eta vs tors. theta energy: -12.159 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: 9, replica: 5 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -151.781909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.781909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.804064 (E_RNA) where: Base-Base interactions energy: -77.923 where: short stacking energy: -44.375 Base-Backbone interact. energy: -0.229 local terms energy: -73.651863 where: bonds (distance) C4'-P energy: -17.958 bonds (distance) P-C4' energy: -20.308 flat angles C4'-P-C4' energy: -21.788 flat angles P-C4'-P energy: -7.353 tors. eta vs tors. theta energy: -6.244 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: 25 Temperature: 1.350000 Total energy: -140.951872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.951872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.952875 (E_RNA) where: Base-Base interactions energy: -68.185 where: short stacking energy: -34.064 Base-Backbone interact. energy: 1.920 local terms energy: -74.688374 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -22.002 flat angles C4'-P-C4' energy: -19.173 flat angles P-C4'-P energy: -5.693 tors. eta vs tors. theta energy: -5.506 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: 2 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -224.007345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.007345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.007345 (E_RNA) where: Base-Base interactions energy: -124.498 where: short stacking energy: -73.239 Base-Backbone interact. energy: -0.285 local terms energy: -99.224042 where: bonds (distance) C4'-P energy: -20.686 bonds (distance) P-C4' energy: -24.685 flat angles C4'-P-C4' energy: -19.086 flat angles P-C4'-P energy: -13.258 tors. eta vs tors. theta energy: -21.508 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: 2, replica: 3 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -219.698361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.698361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.109574 (E_RNA) where: Base-Base interactions energy: -125.556 where: short stacking energy: -82.610 Base-Backbone interact. energy: 0.919 local terms energy: -95.473027 where: bonds (distance) C4'-P energy: -17.579 bonds (distance) P-C4' energy: -21.660 flat angles C4'-P-C4' energy: -19.010 flat angles P-C4'-P energy: -15.192 tors. eta vs tors. theta energy: -22.032 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: 3, replica: 1 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -210.458402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.458402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.477488 (E_RNA) where: Base-Base interactions energy: -119.622 where: short stacking energy: -79.095 Base-Backbone interact. energy: 0.607 local terms energy: -91.461911 where: bonds (distance) C4'-P energy: -21.145 bonds (distance) P-C4' energy: -23.801 flat angles C4'-P-C4' energy: -21.132 flat angles P-C4'-P energy: -11.100 tors. eta vs tors. theta energy: -14.283 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: 8 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -218.509733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.509733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.610949 (E_RNA) where: Base-Base interactions energy: -114.043 where: short stacking energy: -77.288 Base-Backbone interact. energy: 1.117 local terms energy: -105.684916 where: bonds (distance) C4'-P energy: -20.207 bonds (distance) P-C4' energy: -19.971 flat angles C4'-P-C4' energy: -22.276 flat angles P-C4'-P energy: -16.954 tors. eta vs tors. theta energy: -26.276 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: 5, replica: 6 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -172.995903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.995903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.995903 (E_RNA) where: Base-Base interactions energy: -88.020 where: short stacking energy: -49.452 Base-Backbone interact. energy: -0.238 local terms energy: -84.737873 where: bonds (distance) C4'-P energy: -22.151 bonds (distance) P-C4' energy: -17.736 flat angles C4'-P-C4' energy: -18.507 flat angles P-C4'-P energy: -16.692 tors. eta vs tors. theta energy: -9.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -169.772958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.772958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.783564 (E_RNA) where: Base-Base interactions energy: -90.254 where: short stacking energy: -56.151 Base-Backbone interact. energy: -0.102 local terms energy: -79.428352 where: bonds (distance) C4'-P energy: -12.875 bonds (distance) P-C4' energy: -23.045 flat angles C4'-P-C4' energy: -19.141 flat angles P-C4'-P energy: -17.096 tors. eta vs tors. theta energy: -7.271 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: 4 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -153.148261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.148261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.148261 (E_RNA) where: Base-Base interactions energy: -74.532 where: short stacking energy: -42.151 Base-Backbone interact. energy: -0.570 local terms energy: -78.046976 where: bonds (distance) C4'-P energy: -19.888 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -20.504 flat angles P-C4'-P energy: -10.764 tors. eta vs tors. theta energy: -6.038 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: 8, replica: 9 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -149.777528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.777528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.782407 (E_RNA) where: Base-Base interactions energy: -72.251 where: short stacking energy: -43.239 Base-Backbone interact. energy: -0.024 local terms energy: -77.507972 where: bonds (distance) C4'-P energy: -20.878 bonds (distance) P-C4' energy: -23.350 flat angles C4'-P-C4' energy: -14.314 flat angles P-C4'-P energy: -10.985 tors. eta vs tors. theta energy: -7.981 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: 26 Temperature: 1.300000 Total energy: -145.067144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.067144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.067144 (E_RNA) where: Base-Base interactions energy: -85.427 where: short stacking energy: -57.873 Base-Backbone interact. energy: -0.570 local terms energy: -59.069888 where: bonds (distance) C4'-P energy: -12.189 bonds (distance) P-C4' energy: -14.335 flat angles C4'-P-C4' energy: -17.217 flat angles P-C4'-P energy: -8.257 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: 10, replica: 5 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -140.431240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.431240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.431240 (E_RNA) where: Base-Base interactions energy: -89.779 where: short stacking energy: -42.220 Base-Backbone interact. energy: 1.701 local terms energy: -52.353576 where: bonds (distance) C4'-P energy: -14.410 bonds (distance) P-C4' energy: -16.193 flat angles C4'-P-C4' energy: -11.737 flat angles P-C4'-P energy: -8.705 tors. eta vs tors. theta energy: -1.309 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: 1, replica: 2 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -209.938999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.938999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.938999 (E_RNA) where: Base-Base interactions energy: -114.082 where: short stacking energy: -67.858 Base-Backbone interact. energy: -0.457 local terms energy: -95.399542 where: bonds (distance) C4'-P energy: -20.036 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -20.727 flat angles P-C4'-P energy: -16.453 tors. eta vs tors. theta energy: -14.222 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: 2, replica: 1 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -223.349738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.349738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.355641 (E_RNA) where: Base-Base interactions energy: -119.580 where: short stacking energy: -79.373 Base-Backbone interact. energy: -0.114 local terms energy: -103.661994 where: bonds (distance) C4'-P energy: -24.238 bonds (distance) P-C4' energy: -22.081 flat angles C4'-P-C4' energy: -22.464 flat angles P-C4'-P energy: -16.264 tors. eta vs tors. theta energy: -18.615 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: 27 Temperature: 1.000000 Total energy: -212.351362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.351362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.428056 (E_RNA) where: Base-Base interactions energy: -116.449 where: short stacking energy: -79.015 Base-Backbone interact. energy: -0.740 local terms energy: -95.239349 where: bonds (distance) C4'-P energy: -20.831 bonds (distance) P-C4' energy: -16.777 flat angles C4'-P-C4' energy: -22.023 flat angles P-C4'-P energy: -16.534 tors. eta vs tors. theta energy: -19.075 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: 4, replica: 6 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -195.069995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.069995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.069995 (E_RNA) where: Base-Base interactions energy: -103.890 where: short stacking energy: -58.016 Base-Backbone interact. energy: -0.232 local terms energy: -90.947637 where: bonds (distance) C4'-P energy: -21.799 bonds (distance) P-C4' energy: -19.917 flat angles C4'-P-C4' energy: -21.194 flat angles P-C4'-P energy: -11.858 tors. eta vs tors. theta energy: -16.180 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: 5, replica: 8 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -187.963455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.963455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.980728 (E_RNA) where: Base-Base interactions energy: -105.740 where: short stacking energy: -63.263 Base-Backbone interact. energy: -0.126 local terms energy: -82.114652 where: bonds (distance) C4'-P energy: -16.046 bonds (distance) P-C4' energy: -20.914 flat angles C4'-P-C4' energy: -17.468 flat angles P-C4'-P energy: -13.944 tors. eta vs tors. theta energy: -13.743 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: 4 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -171.364688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.364688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.403757 (E_RNA) where: Base-Base interactions energy: -91.691 where: short stacking energy: -57.271 Base-Backbone interact. energy: -0.746 local terms energy: -78.967497 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -18.400 flat angles C4'-P-C4' energy: -15.923 flat angles P-C4'-P energy: -9.414 tors. eta vs tors. theta energy: -12.904 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: 7 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -169.101611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.101611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.101611 (E_RNA) where: Base-Base interactions energy: -81.846 where: short stacking energy: -58.510 Base-Backbone interact. energy: -0.078 local terms energy: -87.178103 where: bonds (distance) C4'-P energy: -14.947 bonds (distance) P-C4' energy: -20.642 flat angles C4'-P-C4' energy: -20.858 flat angles P-C4'-P energy: -16.972 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: 8, replica: 9 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -139.421551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.421551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.753995 (E_RNA) where: Base-Base interactions energy: -78.723 where: short stacking energy: -40.549 Base-Backbone interact. energy: 0.006 local terms energy: -61.036502 where: bonds (distance) C4'-P energy: -16.197 bonds (distance) P-C4' energy: -14.821 flat angles C4'-P-C4' energy: -18.752 flat angles P-C4'-P energy: -7.995 tors. eta vs tors. theta energy: -3.271 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: 9, replica: 10 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -167.732049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.732049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.802518 (E_RNA) where: Base-Base interactions energy: -85.171 where: short stacking energy: -48.995 Base-Backbone interact. energy: -0.365 local terms energy: -82.266452 where: bonds (distance) C4'-P energy: -18.513 bonds (distance) P-C4' energy: -22.652 flat angles C4'-P-C4' energy: -18.340 flat angles P-C4'-P energy: -12.387 tors. eta vs tors. theta energy: -10.374 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: 10, replica: 5 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -143.077372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.077372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.108781 (E_RNA) where: Base-Base interactions energy: -67.933 where: short stacking energy: -37.202 Base-Backbone interact. energy: 0.685 local terms energy: -75.861495 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -15.120 flat angles C4'-P-C4' energy: -20.588 flat angles P-C4'-P energy: -8.590 tors. eta vs tors. theta energy: -9.669 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: 1 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -211.016843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.016843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.016843 (E_RNA) where: Base-Base interactions energy: -114.115 where: short stacking energy: -82.954 Base-Backbone interact. energy: -0.052 local terms energy: -96.850094 where: bonds (distance) C4'-P energy: -21.617 bonds (distance) P-C4' energy: -20.268 flat angles C4'-P-C4' energy: -25.978 flat angles P-C4'-P energy: -8.875 tors. eta vs tors. theta energy: -20.112 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: 2, replica: 2 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -220.303698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.303698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.321970 (E_RNA) where: Base-Base interactions energy: -125.691 where: short stacking energy: -81.618 Base-Backbone interact. energy: -0.164 local terms energy: -94.466845 where: bonds (distance) C4'-P energy: -20.417 bonds (distance) P-C4' energy: -20.567 flat angles C4'-P-C4' energy: -20.996 flat angles P-C4'-P energy: -11.939 tors. eta vs tors. theta energy: -20.547 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: 6 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -203.881845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.881845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.916459 (E_RNA) where: Base-Base interactions energy: -111.478 where: short stacking energy: -69.119 Base-Backbone interact. energy: -0.142 local terms energy: -92.296756 where: bonds (distance) C4'-P energy: -19.558 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -18.451 flat angles P-C4'-P energy: -14.580 tors. eta vs tors. theta energy: -14.726 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: 4, replica: 3 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -195.034776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.034776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.280844 (E_RNA) where: Base-Base interactions energy: -108.208 where: short stacking energy: -70.782 Base-Backbone interact. energy: 0.961 local terms energy: -88.033958 where: bonds (distance) C4'-P energy: -17.300 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -16.123 flat angles P-C4'-P energy: -11.078 tors. eta vs tors. theta energy: -20.684 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: 5, replica: 8 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -182.084083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.084083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.084083 (E_RNA) where: Base-Base interactions energy: -102.775 where: short stacking energy: -63.532 Base-Backbone interact. energy: -0.198 local terms energy: -79.110875 where: bonds (distance) C4'-P energy: -21.067 bonds (distance) P-C4' energy: -17.837 flat angles C4'-P-C4' energy: -19.373 flat angles P-C4'-P energy: -11.802 tors. eta vs tors. theta energy: -9.031 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: 6, replica: 4 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -187.345514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.345514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.412295 (E_RNA) where: Base-Base interactions energy: -109.666 where: short stacking energy: -59.040 Base-Backbone interact. energy: -0.176 local terms energy: -77.569885 where: bonds (distance) C4'-P energy: -17.303 bonds (distance) P-C4' energy: -21.474 flat angles C4'-P-C4' energy: -17.846 flat angles P-C4'-P energy: -12.086 tors. eta vs tors. theta energy: -8.861 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: 9 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -165.010746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.010746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.023165 (E_RNA) where: Base-Base interactions energy: -88.391 where: short stacking energy: -46.927 Base-Backbone interact. energy: -0.219 local terms energy: -76.413067 where: bonds (distance) C4'-P energy: -17.299 bonds (distance) P-C4' energy: -23.003 flat angles C4'-P-C4' energy: -17.345 flat angles P-C4'-P energy: -13.048 tors. eta vs tors. theta energy: -5.718 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: 7 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -150.571476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.571476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.571476 (E_RNA) where: Base-Base interactions energy: -76.268 where: short stacking energy: -43.318 Base-Backbone interact. energy: -0.153 local terms energy: -74.150174 where: bonds (distance) C4'-P energy: -14.351 bonds (distance) P-C4' energy: -22.786 flat angles C4'-P-C4' energy: -18.887 flat angles P-C4'-P energy: -11.254 tors. eta vs tors. theta energy: -6.873 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: 9, replica: 5 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -149.853983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.853983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.854096 (E_RNA) where: Base-Base interactions energy: -82.604 where: short stacking energy: -43.927 Base-Backbone interact. energy: -0.532 local terms energy: -66.718875 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -13.940 flat angles C4'-P-C4' energy: -14.252 flat angles P-C4'-P energy: -12.982 tors. eta vs tors. theta energy: -3.629 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: 10 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -145.077926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.077926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.241923 (E_RNA) where: Base-Base interactions energy: -74.573 where: short stacking energy: -33.048 Base-Backbone interact. energy: -1.038 local terms energy: -69.630712 where: bonds (distance) C4'-P energy: -17.627 bonds (distance) P-C4' energy: -18.942 flat angles C4'-P-C4' energy: -14.164 flat angles P-C4'-P energy: -8.333 tors. eta vs tors. theta energy: -10.565 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: 1, replica: 1 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -229.534165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.534165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.543973 (E_RNA) where: Base-Base interactions energy: -124.931 where: short stacking energy: -79.677 Base-Backbone interact. energy: -0.165 local terms energy: -104.448072 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -16.041 flat angles C4'-P-C4' energy: -24.569 flat angles P-C4'-P energy: -18.210 tors. eta vs tors. theta energy: -23.199 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: 2 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -227.966749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.966749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.966749 (E_RNA) where: Base-Base interactions energy: -128.174 where: short stacking energy: -84.433 Base-Backbone interact. energy: -0.163 local terms energy: -99.629966 where: bonds (distance) C4'-P energy: -17.926 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -24.039 flat angles P-C4'-P energy: -10.660 tors. eta vs tors. theta energy: -23.687 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: 3, replica: 6 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -187.596998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.596998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.622541 (E_RNA) where: Base-Base interactions energy: -96.565 where: short stacking energy: -69.176 Base-Backbone interact. energy: -0.163 local terms energy: -90.894140 where: bonds (distance) C4'-P energy: -19.923 bonds (distance) P-C4' energy: -17.064 flat angles C4'-P-C4' energy: -23.193 flat angles P-C4'-P energy: -12.049 tors. eta vs tors. theta energy: -18.666 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: 8 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -213.683012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.683012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.691424 (E_RNA) where: Base-Base interactions energy: -123.752 where: short stacking energy: -76.313 Base-Backbone interact. energy: 0.296 local terms energy: -90.235279 where: bonds (distance) C4'-P energy: -15.370 bonds (distance) P-C4' energy: -19.929 flat angles C4'-P-C4' energy: -17.357 flat angles P-C4'-P energy: -15.700 tors. eta vs tors. theta energy: -21.878 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: 3 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -190.005522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.005522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.008728 (E_RNA) where: Base-Base interactions energy: -101.982 where: short stacking energy: -58.987 Base-Backbone interact. energy: -0.420 local terms energy: -87.606624 where: bonds (distance) C4'-P energy: -21.616 bonds (distance) P-C4' energy: -22.534 flat angles C4'-P-C4' energy: -14.201 flat angles P-C4'-P energy: -15.937 tors. eta vs tors. theta energy: -13.318 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: 29 Temperature: 1.150000 Total energy: -176.095824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.095824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.159502 (E_RNA) where: Base-Base interactions energy: -95.394 where: short stacking energy: -56.663 Base-Backbone interact. energy: -0.248 local terms energy: -80.517738 where: bonds (distance) C4'-P energy: -19.780 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -19.143 flat angles P-C4'-P energy: -10.274 tors. eta vs tors. theta energy: -7.857 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: 9 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -165.658442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.658442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.658442 (E_RNA) where: Base-Base interactions energy: -81.441 where: short stacking energy: -55.008 Base-Backbone interact. energy: 0.740 local terms energy: -84.957847 where: bonds (distance) C4'-P energy: -15.748 bonds (distance) P-C4' energy: -22.412 flat angles C4'-P-C4' energy: -18.913 flat angles P-C4'-P energy: -15.742 tors. eta vs tors. theta energy: -12.143 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: 8, replica: 7 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -163.031021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.031021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.033645 (E_RNA) where: Base-Base interactions energy: -84.878 where: short stacking energy: -50.575 Base-Backbone interact. energy: -0.171 local terms energy: -77.983952 where: bonds (distance) C4'-P energy: -20.775 bonds (distance) P-C4' energy: -19.538 flat angles C4'-P-C4' energy: -18.905 flat angles P-C4'-P energy: -7.604 tors. eta vs tors. theta energy: -11.162 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: 5 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -139.329019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.329019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.438322 (E_RNA) where: Base-Base interactions energy: -80.696 where: short stacking energy: -39.940 Base-Backbone interact. energy: -0.164 local terms energy: -58.578634 where: bonds (distance) C4'-P energy: -12.820 bonds (distance) P-C4' energy: -20.531 flat angles C4'-P-C4' energy: -10.489 flat angles P-C4'-P energy: -10.160 tors. eta vs tors. theta energy: -4.579 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: 10, replica: 10 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -135.531423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.531423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.558586 (E_RNA) where: Base-Base interactions energy: -65.590 where: short stacking energy: -41.049 Base-Backbone interact. energy: -0.257 local terms energy: -69.711034 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -20.362 flat angles C4'-P-C4' energy: -15.090 flat angles P-C4'-P energy: -6.085 tors. eta vs tors. theta energy: -4.072 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: 1 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -226.465868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.465868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.473677 (E_RNA) where: Base-Base interactions energy: -124.181 where: short stacking energy: -81.986 Base-Backbone interact. energy: -1.106 local terms energy: -101.186638 where: bonds (distance) C4'-P energy: -15.472 bonds (distance) P-C4' energy: -20.559 flat angles C4'-P-C4' energy: -24.946 flat angles P-C4'-P energy: -11.550 tors. eta vs tors. theta energy: -28.659 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: 2, replica: 2 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -229.363239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.363239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.363239 (E_RNA) where: Base-Base interactions energy: -124.589 where: short stacking energy: -82.646 Base-Backbone interact. energy: -0.838 local terms energy: -103.935895 where: bonds (distance) C4'-P energy: -20.824 bonds (distance) P-C4' energy: -23.186 flat angles C4'-P-C4' energy: -22.156 flat angles P-C4'-P energy: -13.548 tors. eta vs tors. theta energy: -24.222 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: 3, replica: 8 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -215.892188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.892188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.892188 (E_RNA) where: Base-Base interactions energy: -115.888 where: short stacking energy: -79.219 Base-Backbone interact. energy: -0.139 local terms energy: -99.865542 where: bonds (distance) C4'-P energy: -19.026 bonds (distance) P-C4' energy: -20.806 flat angles C4'-P-C4' energy: -21.287 flat angles P-C4'-P energy: -16.985 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: 4, replica: 6 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -176.002738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.002738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.002738 (E_RNA) where: Base-Base interactions energy: -89.505 where: short stacking energy: -52.713 Base-Backbone interact. energy: 0.123 local terms energy: -86.620787 where: bonds (distance) C4'-P energy: -19.675 bonds (distance) P-C4' energy: -23.427 flat angles C4'-P-C4' energy: -20.804 flat angles P-C4'-P energy: -14.248 tors. eta vs tors. theta energy: -8.467 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: 5, replica: 3 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -186.236644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.236644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.274360 (E_RNA) where: Base-Base interactions energy: -94.797 where: short stacking energy: -63.486 Base-Backbone interact. energy: -0.014 local terms energy: -91.463269 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -19.823 flat angles C4'-P-C4' energy: -19.227 flat angles P-C4'-P energy: -15.043 tors. eta vs tors. theta energy: -16.457 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: 4 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -170.781637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.781637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.784087 (E_RNA) where: Base-Base interactions energy: -90.793 where: short stacking energy: -49.595 Base-Backbone interact. energy: -0.151 local terms energy: -79.839312 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -20.406 flat angles C4'-P-C4' energy: -22.008 flat angles P-C4'-P energy: -6.392 tors. eta vs tors. theta energy: -8.928 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: 30 Temperature: 1.200000 Total energy: -153.960847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.960847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.960847 (E_RNA) where: Base-Base interactions energy: -81.822 where: short stacking energy: -50.483 Base-Backbone interact. energy: -0.287 local terms energy: -71.851856 where: bonds (distance) C4'-P energy: -23.203 bonds (distance) P-C4' energy: -16.410 flat angles C4'-P-C4' energy: -16.501 flat angles P-C4'-P energy: -9.739 tors. eta vs tors. theta energy: -5.998 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: 8, replica: 9 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -151.270573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.270573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.433349 (E_RNA) where: Base-Base interactions energy: -78.047 where: short stacking energy: -48.731 Base-Backbone interact. energy: -0.020 local terms energy: -73.366311 where: bonds (distance) C4'-P energy: -16.641 bonds (distance) P-C4' energy: -18.795 flat angles C4'-P-C4' energy: -19.089 flat angles P-C4'-P energy: -9.064 tors. eta vs tors. theta energy: -9.777 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: 9, replica: 10 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -138.978397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.978397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.020537 (E_RNA) where: Base-Base interactions energy: -69.273 where: short stacking energy: -39.007 Base-Backbone interact. energy: -0.331 local terms energy: -69.416629 where: bonds (distance) C4'-P energy: -16.882 bonds (distance) P-C4' energy: -20.516 flat angles C4'-P-C4' energy: -16.241 flat angles P-C4'-P energy: -13.838 tors. eta vs tors. theta energy: -1.939 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: 5 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -138.848933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.848933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.848933 (E_RNA) where: Base-Base interactions energy: -66.698 where: short stacking energy: -40.970 Base-Backbone interact. energy: -0.410 local terms energy: -71.740840 where: bonds (distance) C4'-P energy: -17.201 bonds (distance) P-C4' energy: -19.302 flat angles C4'-P-C4' energy: -18.240 flat angles P-C4'-P energy: -13.067 tors. eta vs tors. theta energy: -3.931 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: 1 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -227.828908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.828908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.912853 (E_RNA) where: Base-Base interactions energy: -128.878 where: short stacking energy: -80.214 Base-Backbone interact. energy: 1.271 local terms energy: -100.306444 where: bonds (distance) C4'-P energy: -21.415 bonds (distance) P-C4' energy: -24.963 flat angles C4'-P-C4' energy: -20.048 flat angles P-C4'-P energy: -14.717 tors. eta vs tors. theta energy: -19.163 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: 2, replica: 8 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -228.577158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.577158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.577310 (E_RNA) where: Base-Base interactions energy: -126.213 where: short stacking energy: -80.034 Base-Backbone interact. energy: 0.286 local terms energy: -102.650393 where: bonds (distance) C4'-P energy: -19.065 bonds (distance) P-C4' energy: -22.295 flat angles C4'-P-C4' energy: -22.169 flat angles P-C4'-P energy: -15.497 tors. eta vs tors. theta energy: -23.625 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: 3, replica: 2 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -225.514818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.514818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.562080 (E_RNA) where: Base-Base interactions energy: -131.389 where: short stacking energy: -80.171 Base-Backbone interact. energy: 1.117 local terms energy: -95.290357 where: bonds (distance) C4'-P energy: -21.613 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -22.760 flat angles P-C4'-P energy: -6.067 tors. eta vs tors. theta energy: -19.768 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: 3 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -179.917337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.917337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.917337 (E_RNA) where: Base-Base interactions energy: -97.549 where: short stacking energy: -65.173 Base-Backbone interact. energy: 0.082 local terms energy: -82.449842 where: bonds (distance) C4'-P energy: -17.426 bonds (distance) P-C4' energy: -20.574 flat angles C4'-P-C4' energy: -15.744 flat angles P-C4'-P energy: -16.649 tors. eta vs tors. theta energy: -12.057 Dist. restrs. and SS energy: 0.000 (S_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: 31 Temperature: 1.100000 Total energy: -178.128613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.128613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.128613 (E_RNA) where: Base-Base interactions energy: -96.171 where: short stacking energy: -65.559 Base-Backbone interact. energy: -0.076 local terms energy: -81.881458 where: bonds (distance) C4'-P energy: -19.774 bonds (distance) P-C4' energy: -14.606 flat angles C4'-P-C4' energy: -16.576 flat angles P-C4'-P energy: -11.858 tors. eta vs tors. theta energy: -19.068 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: 6, replica: 4 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -160.330224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.330224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.330224 (E_RNA) where: Base-Base interactions energy: -89.130 where: short stacking energy: -52.143 Base-Backbone interact. energy: -0.273 local terms energy: -70.926892 where: bonds (distance) C4'-P energy: -19.685 bonds (distance) P-C4' energy: -23.789 flat angles C4'-P-C4' energy: -16.932 flat angles P-C4'-P energy: -10.828 tors. eta vs tors. theta energy: 0.307 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: 7 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -140.889585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.889585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.905384 (E_RNA) where: Base-Base interactions energy: -72.716 where: short stacking energy: -45.312 Base-Backbone interact. energy: -0.278 local terms energy: -67.911518 where: bonds (distance) C4'-P energy: -18.769 bonds (distance) P-C4' energy: -18.944 flat angles C4'-P-C4' energy: -20.698 flat angles P-C4'-P energy: -5.020 tors. eta vs tors. theta energy: -4.481 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: 9 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -149.163670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.163670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.281421 (E_RNA) where: Base-Base interactions energy: -74.021 where: short stacking energy: -51.241 Base-Backbone interact. energy: -0.163 local terms energy: -75.097499 where: bonds (distance) C4'-P energy: -18.851 bonds (distance) P-C4' energy: -22.165 flat angles C4'-P-C4' energy: -20.507 flat angles P-C4'-P energy: -11.291 tors. eta vs tors. theta energy: -2.282 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: 9, replica: 10 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -133.696551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.696551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.162891 (E_RNA) where: Base-Base interactions energy: -62.477 where: short stacking energy: -34.626 Base-Backbone interact. energy: -0.350 local terms energy: -71.336132 where: bonds (distance) C4'-P energy: -15.988 bonds (distance) P-C4' energy: -19.372 flat angles C4'-P-C4' energy: -19.329 flat angles P-C4'-P energy: -10.705 tors. eta vs tors. theta energy: -5.943 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: 5 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -142.584589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.584589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.584589 (E_RNA) where: Base-Base interactions energy: -68.505 where: short stacking energy: -38.489 Base-Backbone interact. energy: 0.616 local terms energy: -74.695868 where: bonds (distance) C4'-P energy: -17.011 bonds (distance) P-C4' energy: -22.505 flat angles C4'-P-C4' energy: -16.514 flat angles P-C4'-P energy: -9.821 tors. eta vs tors. theta energy: -8.846 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -225.148156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.148156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.148156 (E_RNA) where: Base-Base interactions energy: -118.645 where: short stacking energy: -79.396 Base-Backbone interact. energy: -0.007 local terms energy: -106.496654 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -18.246 flat angles C4'-P-C4' energy: -23.254 flat angles P-C4'-P energy: -16.153 tors. eta vs tors. theta energy: -24.440 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: 2, replica: 8 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -218.533496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.533496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.912292 (E_RNA) where: Base-Base interactions energy: -115.877 where: short stacking energy: -75.192 Base-Backbone interact. energy: -0.205 local terms energy: -102.830277 where: bonds (distance) C4'-P energy: -17.126 bonds (distance) P-C4' energy: -22.124 flat angles C4'-P-C4' energy: -22.553 flat angles P-C4'-P energy: -17.190 tors. eta vs tors. theta energy: -23.837 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: 3, replica: 2 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -237.558110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.558110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.669351 (E_RNA) where: Base-Base interactions energy: -128.678 where: short stacking energy: -87.316 Base-Backbone interact. energy: 0.831 local terms energy: -109.821852 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -22.154 flat angles C4'-P-C4' energy: -24.910 flat angles P-C4'-P energy: -13.220 tors. eta vs tors. theta energy: -25.974 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: 3 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -178.695944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.695944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.751306 (E_RNA) where: Base-Base interactions energy: -97.272 where: short stacking energy: -54.741 Base-Backbone interact. energy: -0.117 local terms energy: -81.362756 where: bonds (distance) C4'-P energy: -20.189 bonds (distance) P-C4' energy: -21.619 flat angles C4'-P-C4' energy: -23.808 flat angles P-C4'-P energy: -7.071 tors. eta vs tors. theta energy: -8.676 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: 32 Temperature: 1.100000 Total energy: -175.850787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.850787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.878290 (E_RNA) where: Base-Base interactions energy: -93.537 where: short stacking energy: -65.615 Base-Backbone interact. energy: -0.030 local terms energy: -82.310981 where: bonds (distance) C4'-P energy: -15.125 bonds (distance) P-C4' energy: -22.808 flat angles C4'-P-C4' energy: -17.787 flat angles P-C4'-P energy: -10.390 tors. eta vs tors. theta energy: -16.201 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: 6 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -157.097185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.097185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.107173 (E_RNA) where: Base-Base interactions energy: -85.261 where: short stacking energy: -54.100 Base-Backbone interact. energy: -0.500 local terms energy: -71.346187 where: bonds (distance) C4'-P energy: -10.081 bonds (distance) P-C4' energy: -17.133 flat angles C4'-P-C4' energy: -14.417 flat angles P-C4'-P energy: -15.662 tors. eta vs tors. theta energy: -14.054 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: 9 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -164.988452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.988452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.354855 (E_RNA) where: Base-Base interactions energy: -96.842 where: short stacking energy: -54.411 Base-Backbone interact. energy: -0.290 local terms energy: -68.222410 where: bonds (distance) C4'-P energy: -18.455 bonds (distance) P-C4' energy: -13.526 flat angles C4'-P-C4' energy: -16.786 flat angles P-C4'-P energy: -7.815 tors. eta vs tors. theta energy: -11.641 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: 8, replica: 7 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -151.063286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.063286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.072620 (E_RNA) where: Base-Base interactions energy: -83.152 where: short stacking energy: -41.448 Base-Backbone interact. energy: -0.215 local terms energy: -67.705092 where: bonds (distance) C4'-P energy: -16.422 bonds (distance) P-C4' energy: -17.816 flat angles C4'-P-C4' energy: -15.604 flat angles P-C4'-P energy: -13.016 tors. eta vs tors. theta energy: -4.847 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: 32 Temperature: 1.300000 Total energy: -130.618270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.618270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.728561 (E_RNA) where: Base-Base interactions energy: -69.445 where: short stacking energy: -36.794 Base-Backbone interact. energy: 1.833 local terms energy: -63.116768 where: bonds (distance) C4'-P energy: -19.141 bonds (distance) P-C4' energy: -18.178 flat angles C4'-P-C4' energy: -16.866 flat angles P-C4'-P energy: -2.078 tors. eta vs tors. theta energy: -6.854 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: 10, replica: 10 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -136.787879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.787879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.856141 (E_RNA) where: Base-Base interactions energy: -68.572 where: short stacking energy: -38.904 Base-Backbone interact. energy: 0.234 local terms energy: -68.518035 where: bonds (distance) C4'-P energy: -18.181 bonds (distance) P-C4' energy: -15.482 flat angles C4'-P-C4' energy: -15.752 flat angles P-C4'-P energy: -16.553 tors. eta vs tors. theta energy: -2.550 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: 1 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -230.319707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.319707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.344088 (E_RNA) where: Base-Base interactions energy: -132.738 where: short stacking energy: -92.119 Base-Backbone interact. energy: -0.008 local terms energy: -97.598019 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -16.646 flat angles P-C4'-P energy: -14.111 tors. eta vs tors. theta energy: -24.758 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: 33 Temperature: 0.950000 Total energy: -233.680993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.680993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.680993 (E_RNA) where: Base-Base interactions energy: -127.926 where: short stacking energy: -86.710 Base-Backbone interact. energy: -0.065 local terms energy: -105.690007 where: bonds (distance) C4'-P energy: -22.502 bonds (distance) P-C4' energy: -22.722 flat angles C4'-P-C4' energy: -21.399 flat angles P-C4'-P energy: -15.625 tors. eta vs tors. theta energy: -23.442 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: 3, replica: 8 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -206.864043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.864043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.901793 (E_RNA) where: Base-Base interactions energy: -116.151 where: short stacking energy: -73.529 Base-Backbone interact. energy: -0.329 local terms energy: -90.421968 where: bonds (distance) C4'-P energy: -18.917 bonds (distance) P-C4' energy: -21.944 flat angles C4'-P-C4' energy: -17.042 flat angles P-C4'-P energy: -14.549 tors. eta vs tors. theta energy: -17.969 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: 4 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -196.648946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.648946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.648946 (E_RNA) where: Base-Base interactions energy: -104.910 where: short stacking energy: -63.505 Base-Backbone interact. energy: -0.267 local terms energy: -91.472202 where: bonds (distance) C4'-P energy: -17.320 bonds (distance) P-C4' energy: -15.753 flat angles C4'-P-C4' energy: -20.738 flat angles P-C4'-P energy: -18.432 tors. eta vs tors. theta energy: -19.229 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: 5, replica: 3 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -166.435073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.435073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.459254 (E_RNA) where: Base-Base interactions energy: -83.959 where: short stacking energy: -50.468 Base-Backbone interact. energy: 1.306 local terms energy: -83.806468 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -25.989 flat angles C4'-P-C4' energy: -18.831 flat angles P-C4'-P energy: -11.847 tors. eta vs tors. theta energy: -5.042 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: 9 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -170.002544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.002544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.057224 (E_RNA) where: Base-Base interactions energy: -96.729 where: short stacking energy: -53.112 Base-Backbone interact. energy: 0.519 local terms energy: -73.847030 where: bonds (distance) C4'-P energy: -17.995 bonds (distance) P-C4' energy: -22.244 flat angles C4'-P-C4' energy: -12.901 flat angles P-C4'-P energy: -11.339 tors. eta vs tors. theta energy: -9.369 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: 33 Temperature: 1.200000 Total energy: -145.464629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.464629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.464629 (E_RNA) where: Base-Base interactions energy: -80.308 where: short stacking energy: -44.975 Base-Backbone interact. energy: -0.568 local terms energy: -64.587893 where: bonds (distance) C4'-P energy: -13.341 bonds (distance) P-C4' energy: -14.658 flat angles C4'-P-C4' energy: -18.682 flat angles P-C4'-P energy: -12.546 tors. eta vs tors. theta energy: -5.360 Dist. restrs. and SS energy: 0.000 (S_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: 33 Temperature: 1.250000 Total energy: -142.398033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.398033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.414250 (E_RNA) where: Base-Base interactions energy: -75.365 where: short stacking energy: -47.415 Base-Backbone interact. energy: 3.045 local terms energy: -70.094275 where: bonds (distance) C4'-P energy: -15.502 bonds (distance) P-C4' energy: -18.767 flat angles C4'-P-C4' energy: -20.820 flat angles P-C4'-P energy: -10.399 tors. eta vs tors. theta energy: -4.606 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: 5 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -144.785002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.785002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.785002 (E_RNA) where: Base-Base interactions energy: -78.124 where: short stacking energy: -42.128 Base-Backbone interact. energy: -0.359 local terms energy: -66.301334 where: bonds (distance) C4'-P energy: -15.395 bonds (distance) P-C4' energy: -18.860 flat angles C4'-P-C4' energy: -13.243 flat angles P-C4'-P energy: -13.657 tors. eta vs tors. theta energy: -5.147 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: 10 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -128.424176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.424176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.424176 (E_RNA) where: Base-Base interactions energy: -62.029 where: short stacking energy: -38.000 Base-Backbone interact. energy: -0.432 local terms energy: -65.963527 where: bonds (distance) C4'-P energy: -15.800 bonds (distance) P-C4' energy: -17.940 flat angles C4'-P-C4' energy: -15.860 flat angles P-C4'-P energy: -13.598 tors. eta vs tors. theta energy: -2.765 Dist. restrs. and SS energy: 0.000 (S_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: -234.476865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.476865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.634315 (E_RNA) where: Base-Base interactions energy: -129.968 where: short stacking energy: -88.276 Base-Backbone interact. energy: -0.184 local terms energy: -104.481502 where: bonds (distance) C4'-P energy: -20.381 bonds (distance) P-C4' energy: -22.430 flat angles C4'-P-C4' energy: -23.345 flat angles P-C4'-P energy: -13.484 tors. eta vs tors. theta energy: -24.843 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: 2, replica: 1 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -219.136338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.136338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.157378 (E_RNA) where: Base-Base interactions energy: -121.871 where: short stacking energy: -68.658 Base-Backbone interact. energy: -0.121 local terms energy: -97.166185 where: bonds (distance) C4'-P energy: -16.591 bonds (distance) P-C4' energy: -23.013 flat angles C4'-P-C4' energy: -21.714 flat angles P-C4'-P energy: -17.660 tors. eta vs tors. theta energy: -18.188 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: 8 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -223.940827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.940827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.940827 (E_RNA) where: Base-Base interactions energy: -128.265 where: short stacking energy: -81.644 Base-Backbone interact. energy: -0.049 local terms energy: -95.626662 where: bonds (distance) C4'-P energy: -20.843 bonds (distance) P-C4' energy: -19.766 flat angles C4'-P-C4' energy: -19.942 flat angles P-C4'-P energy: -11.912 tors. eta vs tors. theta energy: -23.164 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: 4, replica: 4 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -177.302889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.302889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.339395 (E_RNA) where: Base-Base interactions energy: -103.488 where: short stacking energy: -61.901 Base-Backbone interact. energy: -0.313 local terms energy: -73.537981 where: bonds (distance) C4'-P energy: -17.208 bonds (distance) P-C4' energy: -15.933 flat angles C4'-P-C4' energy: -20.513 flat angles P-C4'-P energy: -9.382 tors. eta vs tors. theta energy: -10.502 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: 3 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -171.357428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.357428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.357428 (E_RNA) where: Base-Base interactions energy: -90.843 where: short stacking energy: -63.375 Base-Backbone interact. energy: -0.224 local terms energy: -80.291183 where: bonds (distance) C4'-P energy: -18.611 bonds (distance) P-C4' energy: -16.767 flat angles C4'-P-C4' energy: -18.776 flat angles P-C4'-P energy: -7.796 tors. eta vs tors. theta energy: -18.342 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: 6, replica: 9 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -160.699044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.699044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.715041 (E_RNA) where: Base-Base interactions energy: -97.782 where: short stacking energy: -54.730 Base-Backbone interact. energy: -0.138 local terms energy: -62.794570 where: bonds (distance) C4'-P energy: -16.728 bonds (distance) P-C4' energy: -14.231 flat angles C4'-P-C4' energy: -16.210 flat angles P-C4'-P energy: -8.921 tors. eta vs tors. theta energy: -6.705 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: 7 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -167.082730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.082730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.132333 (E_RNA) where: Base-Base interactions energy: -85.535 where: short stacking energy: -49.448 Base-Backbone interact. energy: -0.294 local terms energy: -81.303586 where: bonds (distance) C4'-P energy: -18.202 bonds (distance) P-C4' energy: -22.710 flat angles C4'-P-C4' energy: -20.688 flat angles P-C4'-P energy: -8.911 tors. eta vs tors. theta energy: -10.792 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: 6 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -157.871499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.871499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.871499 (E_RNA) where: Base-Base interactions energy: -89.856 where: short stacking energy: -54.471 Base-Backbone interact. energy: 0.314 local terms energy: -68.329421 where: bonds (distance) C4'-P energy: -18.253 bonds (distance) P-C4' energy: -15.800 flat angles C4'-P-C4' energy: -15.923 flat angles P-C4'-P energy: -10.224 tors. eta vs tors. theta energy: -8.130 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: 9, replica: 10 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -163.131075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.131075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.145664 (E_RNA) where: Base-Base interactions energy: -97.829 where: short stacking energy: -55.101 Base-Backbone interact. energy: -0.416 local terms energy: -64.900050 where: bonds (distance) C4'-P energy: -10.323 bonds (distance) P-C4' energy: -18.223 flat angles C4'-P-C4' energy: -21.103 flat angles P-C4'-P energy: -7.503 tors. eta vs tors. theta energy: -7.748 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: 5 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -135.058574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.058574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.071511 (E_RNA) where: Base-Base interactions energy: -67.855 where: short stacking energy: -39.747 Base-Backbone interact. energy: -0.344 local terms energy: -66.872754 where: bonds (distance) C4'-P energy: -13.843 bonds (distance) P-C4' energy: -21.719 flat angles C4'-P-C4' energy: -16.384 flat angles P-C4'-P energy: -9.126 tors. eta vs tors. theta energy: -5.801 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: 2 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -219.770486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.770486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.785795 (E_RNA) where: Base-Base interactions energy: -127.418 where: short stacking energy: -81.516 Base-Backbone interact. energy: 0.419 local terms energy: -92.786781 where: bonds (distance) C4'-P energy: -19.150 bonds (distance) P-C4' energy: -15.504 flat angles C4'-P-C4' energy: -20.750 flat angles P-C4'-P energy: -14.510 tors. eta vs tors. theta energy: -22.874 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: 35 Temperature: 0.950000 Total energy: -234.949103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.949103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.949103 (E_RNA) where: Base-Base interactions energy: -131.479 where: short stacking energy: -87.348 Base-Backbone interact. energy: -0.017 local terms energy: -103.453123 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -20.045 flat angles C4'-P-C4' energy: -22.748 flat angles P-C4'-P energy: -15.701 tors. eta vs tors. theta energy: -25.229 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: 3, replica: 8 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -203.175082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.175082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.175082 (E_RNA) where: Base-Base interactions energy: -113.878 where: short stacking energy: -79.378 Base-Backbone interact. energy: -0.197 local terms energy: -89.100406 where: bonds (distance) C4'-P energy: -18.603 bonds (distance) P-C4' energy: -21.151 flat angles C4'-P-C4' energy: -18.635 flat angles P-C4'-P energy: -11.134 tors. eta vs tors. theta energy: -19.578 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: 4, replica: 3 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -195.655352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.655352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.659233 (E_RNA) where: Base-Base interactions energy: -107.983 where: short stacking energy: -62.762 Base-Backbone interact. energy: -0.452 local terms energy: -87.224613 where: bonds (distance) C4'-P energy: -22.555 bonds (distance) P-C4' energy: -22.202 flat angles C4'-P-C4' energy: -17.279 flat angles P-C4'-P energy: -11.182 tors. eta vs tors. theta energy: -14.005 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: 4 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -181.281185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.281185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.361361 (E_RNA) where: Base-Base interactions energy: -103.830 where: short stacking energy: -67.163 Base-Backbone interact. energy: 0.695 local terms energy: -78.226281 where: bonds (distance) C4'-P energy: -17.403 bonds (distance) P-C4' energy: -21.241 flat angles C4'-P-C4' energy: -14.629 flat angles P-C4'-P energy: -13.510 tors. eta vs tors. theta energy: -11.444 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: 7 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -172.973735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.973735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.002253 (E_RNA) where: Base-Base interactions energy: -91.224 where: short stacking energy: -50.555 Base-Backbone interact. energy: -0.731 local terms energy: -81.047745 where: bonds (distance) C4'-P energy: -18.662 bonds (distance) P-C4' energy: -18.843 flat angles C4'-P-C4' energy: -18.611 flat angles P-C4'-P energy: -14.168 tors. eta vs tors. theta energy: -10.764 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: 9 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -168.377231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.377231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.634810 (E_RNA) where: Base-Base interactions energy: -87.077 where: short stacking energy: -56.288 Base-Backbone interact. energy: 0.537 local terms energy: -82.095369 where: bonds (distance) C4'-P energy: -17.483 bonds (distance) P-C4' energy: -19.506 flat angles C4'-P-C4' energy: -17.784 flat angles P-C4'-P energy: -12.293 tors. eta vs tors. theta energy: -15.029 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: 8, replica: 10 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -145.332182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.332182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.332182 (E_RNA) where: Base-Base interactions energy: -78.717 where: short stacking energy: -51.401 Base-Backbone interact. energy: -0.565 local terms energy: -66.050076 where: bonds (distance) C4'-P energy: -9.218 bonds (distance) P-C4' energy: -17.814 flat angles C4'-P-C4' energy: -11.143 flat angles P-C4'-P energy: -12.862 tors. eta vs tors. theta energy: -15.013 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: 9, replica: 6 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -155.398334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.398334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.645158 (E_RNA) where: Base-Base interactions energy: -78.346 where: short stacking energy: -53.174 Base-Backbone interact. energy: 2.523 local terms energy: -79.822582 where: bonds (distance) C4'-P energy: -10.852 bonds (distance) P-C4' energy: -18.376 flat angles C4'-P-C4' energy: -21.116 flat angles P-C4'-P energy: -16.360 tors. eta vs tors. theta energy: -13.119 Dist. restrs. and SS energy: 0.247 (S_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: 35 Temperature: 1.350000 Total energy: -141.701893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.701893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.701893 (E_RNA) where: Base-Base interactions energy: -68.280 where: short stacking energy: -39.378 Base-Backbone interact. energy: -0.104 local terms energy: -73.317901 where: bonds (distance) C4'-P energy: -19.630 bonds (distance) P-C4' energy: -20.785 flat angles C4'-P-C4' energy: -19.923 flat angles P-C4'-P energy: -5.745 tors. eta vs tors. theta energy: -7.235 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: 1, replica: 1 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -237.406737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.406737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.515866 (E_RNA) where: Base-Base interactions energy: -135.441 where: short stacking energy: -94.831 Base-Backbone interact. energy: -0.027 local terms energy: -102.047794 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -21.027 flat angles C4'-P-C4' energy: -21.487 flat angles P-C4'-P energy: -15.378 tors. eta vs tors. theta energy: -22.290 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: 2 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -219.259381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.259381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.259381 (E_RNA) where: Base-Base interactions energy: -115.628 where: short stacking energy: -65.170 Base-Backbone interact. energy: -0.099 local terms energy: -103.532461 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -21.873 flat angles C4'-P-C4' energy: -20.826 flat angles P-C4'-P energy: -17.035 tors. eta vs tors. theta energy: -20.239 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: 3, replica: 8 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -219.760807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.760807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.831658 (E_RNA) where: Base-Base interactions energy: -125.941 where: short stacking energy: -83.747 Base-Backbone interact. energy: -0.065 local terms energy: -93.824931 where: bonds (distance) C4'-P energy: -16.983 bonds (distance) P-C4' energy: -16.181 flat angles C4'-P-C4' energy: -22.147 flat angles P-C4'-P energy: -12.120 tors. eta vs tors. theta energy: -26.394 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: 3 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -196.999993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.999993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.021489 (E_RNA) where: Base-Base interactions energy: -114.165 where: short stacking energy: -67.988 Base-Backbone interact. energy: -0.207 local terms energy: -82.649068 where: bonds (distance) C4'-P energy: -16.534 bonds (distance) P-C4' energy: -13.365 flat angles C4'-P-C4' energy: -20.564 flat angles P-C4'-P energy: -15.878 tors. eta vs tors. theta energy: -16.308 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: 7 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -187.724875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.724875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.724875 (E_RNA) where: Base-Base interactions energy: -104.102 where: short stacking energy: -61.689 Base-Backbone interact. energy: -0.032 local terms energy: -83.590572 where: bonds (distance) C4'-P energy: -20.771 bonds (distance) P-C4' energy: -21.683 flat angles C4'-P-C4' energy: -20.121 flat angles P-C4'-P energy: -7.280 tors. eta vs tors. theta energy: -13.737 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: 6, replica: 4 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -170.064759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.064759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.110509 (E_RNA) where: Base-Base interactions energy: -85.923 where: short stacking energy: -50.109 Base-Backbone interact. energy: -0.240 local terms energy: -83.947102 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -17.105 flat angles C4'-P-C4' energy: -20.345 flat angles P-C4'-P energy: -14.542 tors. eta vs tors. theta energy: -9.616 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: 9 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -160.489536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.489536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.514345 (E_RNA) where: Base-Base interactions energy: -86.829 where: short stacking energy: -48.190 Base-Backbone interact. energy: -0.194 local terms energy: -73.491444 where: bonds (distance) C4'-P energy: -21.271 bonds (distance) P-C4' energy: -22.369 flat angles C4'-P-C4' energy: -13.328 flat angles P-C4'-P energy: -12.188 tors. eta vs tors. theta energy: -4.336 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: 36 Temperature: 1.250000 Total energy: -164.682078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.682078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.762353 (E_RNA) where: Base-Base interactions energy: -85.273 where: short stacking energy: -54.319 Base-Backbone interact. energy: -0.190 local terms energy: -79.299001 where: bonds (distance) C4'-P energy: -11.915 bonds (distance) P-C4' energy: -23.346 flat angles C4'-P-C4' energy: -16.996 flat angles P-C4'-P energy: -13.727 tors. eta vs tors. theta energy: -13.314 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: 5 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -146.879524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.879524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.879524 (E_RNA) where: Base-Base interactions energy: -76.844 where: short stacking energy: -45.435 Base-Backbone interact. energy: -0.444 local terms energy: -69.592090 where: bonds (distance) C4'-P energy: -17.067 bonds (distance) P-C4' energy: -21.133 flat angles C4'-P-C4' energy: -14.460 flat angles P-C4'-P energy: -12.934 tors. eta vs tors. theta energy: -3.997 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -140.027769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.027769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.037037 (E_RNA) where: Base-Base interactions energy: -72.454 where: short stacking energy: -38.077 Base-Backbone interact. energy: -0.770 local terms energy: -66.813158 where: bonds (distance) C4'-P energy: -15.880 bonds (distance) P-C4' energy: -21.539 flat angles C4'-P-C4' energy: -12.233 flat angles P-C4'-P energy: -13.509 tors. eta vs tors. theta energy: -3.653 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: 1 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -228.066693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.066693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.066693 (E_RNA) where: Base-Base interactions energy: -120.951 where: short stacking energy: -74.392 Base-Backbone interact. energy: 0.887 local terms energy: -108.002501 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -21.292 flat angles C4'-P-C4' energy: -24.496 flat angles P-C4'-P energy: -17.265 tors. eta vs tors. theta energy: -21.551 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: 2, replica: 8 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -202.932947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.932947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.943889 (E_RNA) where: Base-Base interactions energy: -119.939 where: short stacking energy: -73.360 Base-Backbone interact. energy: -0.073 local terms energy: -82.932075 where: bonds (distance) C4'-P energy: -13.350 bonds (distance) P-C4' energy: -19.644 flat angles C4'-P-C4' energy: -22.962 flat angles P-C4'-P energy: -9.685 tors. eta vs tors. theta energy: -17.291 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: 2 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -206.650800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.650800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.710736 (E_RNA) where: Base-Base interactions energy: -117.443 where: short stacking energy: -71.697 Base-Backbone interact. energy: -0.236 local terms energy: -89.032365 where: bonds (distance) C4'-P energy: -20.023 bonds (distance) P-C4' energy: -21.907 flat angles C4'-P-C4' energy: -19.415 flat angles P-C4'-P energy: -10.930 tors. eta vs tors. theta energy: -16.758 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: 37 Temperature: 1.050000 Total energy: -192.111761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.111761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.111761 (E_RNA) where: Base-Base interactions energy: -101.048 where: short stacking energy: -60.717 Base-Backbone interact. energy: 0.889 local terms energy: -91.952950 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -18.226 flat angles C4'-P-C4' energy: -20.041 flat angles P-C4'-P energy: -14.464 tors. eta vs tors. theta energy: -14.095 Dist. restrs. and SS energy: 0.000 (S_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: 37 Temperature: 1.100000 Total energy: -177.112792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.112792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.112792 (E_RNA) where: Base-Base interactions energy: -95.349 where: short stacking energy: -57.050 Base-Backbone interact. energy: -0.139 local terms energy: -81.624657 where: bonds (distance) C4'-P energy: -23.087 bonds (distance) P-C4' energy: -19.812 flat angles C4'-P-C4' energy: -12.323 flat angles P-C4'-P energy: -11.709 tors. eta vs tors. theta energy: -14.693 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: 6, replica: 9 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -177.482190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.482190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.482190 (E_RNA) where: Base-Base interactions energy: -98.992 where: short stacking energy: -52.596 Base-Backbone interact. energy: 0.938 local terms energy: -79.427800 where: bonds (distance) C4'-P energy: -14.832 bonds (distance) P-C4' energy: -20.489 flat angles C4'-P-C4' energy: -22.422 flat angles P-C4'-P energy: -13.776 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: 7, replica: 4 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -162.487089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.487089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.493194 (E_RNA) where: Base-Base interactions energy: -87.967 where: short stacking energy: -52.387 Base-Backbone interact. energy: -0.247 local terms energy: -74.279335 where: bonds (distance) C4'-P energy: -15.424 bonds (distance) P-C4' energy: -22.437 flat angles C4'-P-C4' energy: -19.058 flat angles P-C4'-P energy: -9.515 tors. eta vs tors. theta energy: -7.846 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: 10 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -151.443976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.443976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.455341 (E_RNA) where: Base-Base interactions energy: -75.944 where: short stacking energy: -48.450 Base-Backbone interact. energy: -0.850 local terms energy: -74.661488 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -18.980 flat angles C4'-P-C4' energy: -18.323 flat angles P-C4'-P energy: -13.293 tors. eta vs tors. theta energy: -2.663 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: 5 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -140.337964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.337964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.337964 (E_RNA) where: Base-Base interactions energy: -82.197 where: short stacking energy: -57.525 Base-Backbone interact. energy: -0.276 local terms energy: -57.864564 where: bonds (distance) C4'-P energy: -13.268 bonds (distance) P-C4' energy: -18.690 flat angles C4'-P-C4' energy: -7.181 flat angles P-C4'-P energy: -6.284 tors. eta vs tors. theta energy: -12.442 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: 10, replica: 6 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -137.506693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.506693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.506693 (E_RNA) where: Base-Base interactions energy: -69.481 where: short stacking energy: -32.031 Base-Backbone interact. energy: -0.274 local terms energy: -67.752427 where: bonds (distance) C4'-P energy: -14.656 bonds (distance) P-C4' energy: -14.794 flat angles C4'-P-C4' energy: -17.035 flat angles P-C4'-P energy: -13.645 tors. eta vs tors. theta energy: -7.622 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: 1, replica: 8 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -217.467254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.467254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.467254 (E_RNA) where: Base-Base interactions energy: -121.734 where: short stacking energy: -78.720 Base-Backbone interact. energy: -0.034 local terms energy: -95.699160 where: bonds (distance) C4'-P energy: -20.569 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -20.500 flat angles P-C4'-P energy: -11.737 tors. eta vs tors. theta energy: -18.980 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: 2, replica: 1 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -232.896979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.896979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.896979 (E_RNA) where: Base-Base interactions energy: -126.433 where: short stacking energy: -81.031 Base-Backbone interact. energy: 0.352 local terms energy: -106.815691 where: bonds (distance) C4'-P energy: -20.011 bonds (distance) P-C4' energy: -20.276 flat angles C4'-P-C4' energy: -26.021 flat angles P-C4'-P energy: -15.688 tors. eta vs tors. theta energy: -24.819 Dist. restrs. and SS energy: -0.000 (S_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: -199.411721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.411721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.430204 (E_RNA) where: Base-Base interactions energy: -106.270 where: short stacking energy: -68.911 Base-Backbone interact. energy: -0.205 local terms energy: -92.955349 where: bonds (distance) C4'-P energy: -21.712 bonds (distance) P-C4' energy: -16.752 flat angles C4'-P-C4' energy: -19.813 flat angles P-C4'-P energy: -16.448 tors. eta vs tors. theta energy: -18.230 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: 7 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -198.505719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.505719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.505719 (E_RNA) where: Base-Base interactions energy: -110.450 where: short stacking energy: -74.368 Base-Backbone interact. energy: 0.569 local terms energy: -88.625284 where: bonds (distance) C4'-P energy: -13.885 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -23.258 flat angles P-C4'-P energy: -14.948 tors. eta vs tors. theta energy: -15.735 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: 5, replica: 9 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -181.027741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.027741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.027741 (E_RNA) where: Base-Base interactions energy: -98.537 where: short stacking energy: -54.305 Base-Backbone interact. energy: -0.126 local terms energy: -82.364645 where: bonds (distance) C4'-P energy: -22.159 bonds (distance) P-C4' energy: -15.798 flat angles C4'-P-C4' energy: -24.606 flat angles P-C4'-P energy: -9.392 tors. eta vs tors. theta energy: -10.409 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: 6, replica: 3 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -154.789998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.789998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.789998 (E_RNA) where: Base-Base interactions energy: -73.549 where: short stacking energy: -42.367 Base-Backbone interact. energy: -0.268 local terms energy: -80.973464 where: bonds (distance) C4'-P energy: -18.852 bonds (distance) P-C4' energy: -20.346 flat angles C4'-P-C4' energy: -20.443 flat angles P-C4'-P energy: -15.427 tors. eta vs tors. theta energy: -5.905 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: 7, replica: 10 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -152.538898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.538898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.538898 (E_RNA) where: Base-Base interactions energy: -70.092 where: short stacking energy: -40.345 Base-Backbone interact. energy: -0.541 local terms energy: -81.905799 where: bonds (distance) C4'-P energy: -20.089 bonds (distance) P-C4' energy: -18.537 flat angles C4'-P-C4' energy: -20.422 flat angles P-C4'-P energy: -14.744 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: 8, replica: 4 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -163.969595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.969595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.033870 (E_RNA) where: Base-Base interactions energy: -87.631 where: short stacking energy: -55.640 Base-Backbone interact. energy: -0.236 local terms energy: -76.166627 where: bonds (distance) C4'-P energy: -17.259 bonds (distance) P-C4' energy: -16.871 flat angles C4'-P-C4' energy: -19.244 flat angles P-C4'-P energy: -11.423 tors. eta vs tors. theta energy: -11.369 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: 6 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -156.928875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.928875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.196386 (E_RNA) where: Base-Base interactions energy: -77.517 where: short stacking energy: -42.178 Base-Backbone interact. energy: -0.123 local terms energy: -79.555963 where: bonds (distance) C4'-P energy: -15.908 bonds (distance) P-C4' energy: -22.701 flat angles C4'-P-C4' energy: -17.247 flat angles P-C4'-P energy: -14.746 tors. eta vs tors. theta energy: -8.955 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: 10, replica: 5 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -138.681888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.681888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.951275 (E_RNA) where: Base-Base interactions energy: -69.100 where: short stacking energy: -45.121 Base-Backbone interact. energy: 0.145 local terms energy: -69.995520 where: bonds (distance) C4'-P energy: -13.270 bonds (distance) P-C4' energy: -21.195 flat angles C4'-P-C4' energy: -15.909 flat angles P-C4'-P energy: -11.143 tors. eta vs tors. theta energy: -8.479 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -228.640387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.640387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.640387 (E_RNA) where: Base-Base interactions energy: -128.207 where: short stacking energy: -87.049 Base-Backbone interact. energy: -0.220 local terms energy: -100.213196 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -20.220 flat angles C4'-P-C4' energy: -21.755 flat angles P-C4'-P energy: -15.311 tors. eta vs tors. theta energy: -20.175 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -214.913858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.913858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.925320 (E_RNA) where: Base-Base interactions energy: -118.336 where: short stacking energy: -77.763 Base-Backbone interact. energy: 0.622 local terms energy: -97.212144 where: bonds (distance) C4'-P energy: -16.546 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -22.703 flat angles P-C4'-P energy: -14.342 tors. eta vs tors. theta energy: -19.613 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: 1 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -208.643546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.643546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.643546 (E_RNA) where: Base-Base interactions energy: -119.303 where: short stacking energy: -74.025 Base-Backbone interact. energy: -0.539 local terms energy: -88.802004 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -19.493 flat angles C4'-P-C4' energy: -14.801 flat angles P-C4'-P energy: -13.924 tors. eta vs tors. theta energy: -19.990 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: 4, replica: 9 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -196.373306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.373306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.373306 (E_RNA) where: Base-Base interactions energy: -102.315 where: short stacking energy: -66.821 Base-Backbone interact. energy: -0.032 local terms energy: -94.026427 where: bonds (distance) C4'-P energy: -21.063 bonds (distance) P-C4' energy: -20.138 flat angles C4'-P-C4' energy: -18.783 flat angles P-C4'-P energy: -18.120 tors. eta vs tors. theta energy: -15.923 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: 5, replica: 7 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -187.184618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.184618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.233208 (E_RNA) where: Base-Base interactions energy: -100.211 where: short stacking energy: -60.097 Base-Backbone interact. energy: -0.296 local terms energy: -86.726959 where: bonds (distance) C4'-P energy: -20.910 bonds (distance) P-C4' energy: -23.789 flat angles C4'-P-C4' energy: -14.174 flat angles P-C4'-P energy: -13.938 tors. eta vs tors. theta energy: -13.916 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: 10 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -166.034414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.034414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.127921 (E_RNA) where: Base-Base interactions energy: -87.203 where: short stacking energy: -56.207 Base-Backbone interact. energy: -0.111 local terms energy: -78.814125 where: bonds (distance) C4'-P energy: -16.486 bonds (distance) P-C4' energy: -22.377 flat angles C4'-P-C4' energy: -19.211 flat angles P-C4'-P energy: -14.071 tors. eta vs tors. theta energy: -6.669 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: 3 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -147.564319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.564319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.564319 (E_RNA) where: Base-Base interactions energy: -71.721 where: short stacking energy: -44.720 Base-Backbone interact. energy: 0.582 local terms energy: -76.424798 where: bonds (distance) C4'-P energy: -19.032 bonds (distance) P-C4' energy: -23.305 flat angles C4'-P-C4' energy: -12.743 flat angles P-C4'-P energy: -14.972 tors. eta vs tors. theta energy: -6.372 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: 8, replica: 6 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -158.875124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.875124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.875124 (E_RNA) where: Base-Base interactions energy: -88.832 where: short stacking energy: -42.690 Base-Backbone interact. energy: 1.026 local terms energy: -71.068324 where: bonds (distance) C4'-P energy: -21.377 bonds (distance) P-C4' energy: -22.846 flat angles C4'-P-C4' energy: -16.793 flat angles P-C4'-P energy: -11.789 tors. eta vs tors. theta energy: 1.736 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: 9, replica: 4 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -144.327069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.327069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.541680 (E_RNA) where: Base-Base interactions energy: -69.869 where: short stacking energy: -42.072 Base-Backbone interact. energy: -0.210 local terms energy: -74.463052 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -20.198 flat angles C4'-P-C4' energy: -18.337 flat angles P-C4'-P energy: -11.404 tors. eta vs tors. theta energy: -2.062 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: 10, replica: 5 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -132.323241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.323241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.461473 (E_RNA) where: Base-Base interactions energy: -79.303 where: short stacking energy: -36.266 Base-Backbone interact. energy: -0.297 local terms energy: -52.861541 where: bonds (distance) C4'-P energy: -16.423 bonds (distance) P-C4' energy: -10.694 flat angles C4'-P-C4' energy: -10.577 flat angles P-C4'-P energy: -8.774 tors. eta vs tors. theta energy: -6.392 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: 1, replica: 8 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -222.755539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.755539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.766275 (E_RNA) where: Base-Base interactions energy: -123.566 where: short stacking energy: -80.578 Base-Backbone interact. energy: 0.349 local terms energy: -99.549165 where: bonds (distance) C4'-P energy: -18.985 bonds (distance) P-C4' energy: -19.657 flat angles C4'-P-C4' energy: -21.635 flat angles P-C4'-P energy: -15.622 tors. eta vs tors. theta energy: -23.650 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: 40 Temperature: 0.950000 Total energy: -221.877067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.877067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.877067 (E_RNA) where: Base-Base interactions energy: -125.634 where: short stacking energy: -79.911 Base-Backbone interact. energy: -0.323 local terms energy: -95.919919 where: bonds (distance) C4'-P energy: -20.764 bonds (distance) P-C4' energy: -21.725 flat angles C4'-P-C4' energy: -19.218 flat angles P-C4'-P energy: -14.085 tors. eta vs tors. theta energy: -20.128 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: 3, replica: 9 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -216.503750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.503750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.607584 (E_RNA) where: Base-Base interactions energy: -114.004 where: short stacking energy: -76.973 Base-Backbone interact. energy: -0.348 local terms energy: -102.255704 where: bonds (distance) C4'-P energy: -19.399 bonds (distance) P-C4' energy: -18.805 flat angles C4'-P-C4' energy: -24.411 flat angles P-C4'-P energy: -13.973 tors. eta vs tors. theta energy: -25.667 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: 4, replica: 1 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -212.804416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.804416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.804416 (E_RNA) where: Base-Base interactions energy: -123.875 where: short stacking energy: -87.173 Base-Backbone interact. energy: -0.012 local terms energy: -88.918013 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -22.952 flat angles C4'-P-C4' energy: -17.244 flat angles P-C4'-P energy: -4.838 tors. eta vs tors. theta energy: -22.414 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: 5, replica: 7 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -189.342381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.342381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.342381 (E_RNA) where: Base-Base interactions energy: -102.484 where: short stacking energy: -63.822 Base-Backbone interact. energy: 2.901 local terms energy: -89.760175 where: bonds (distance) C4'-P energy: -19.445 bonds (distance) P-C4' energy: -23.205 flat angles C4'-P-C4' energy: -14.792 flat angles P-C4'-P energy: -15.653 tors. eta vs tors. theta energy: -16.666 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: 10 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -172.969272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.969272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.028390 (E_RNA) where: Base-Base interactions energy: -84.789 where: short stacking energy: -51.194 Base-Backbone interact. energy: -0.179 local terms energy: -88.060886 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -22.599 flat angles C4'-P-C4' energy: -22.066 flat angles P-C4'-P energy: -8.275 tors. eta vs tors. theta energy: -11.996 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: 6 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -163.355980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.355980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.355980 (E_RNA) where: Base-Base interactions energy: -91.523 where: short stacking energy: -62.270 Base-Backbone interact. energy: -0.242 local terms energy: -71.591831 where: bonds (distance) C4'-P energy: -10.995 bonds (distance) P-C4' energy: -21.528 flat angles C4'-P-C4' energy: -18.706 flat angles P-C4'-P energy: -10.562 tors. eta vs tors. theta energy: -9.800 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: 8, replica: 3 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -155.481938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.481938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.481938 (E_RNA) where: Base-Base interactions energy: -81.643 where: short stacking energy: -46.917 Base-Backbone interact. energy: -0.401 local terms energy: -73.438120 where: bonds (distance) C4'-P energy: -17.423 bonds (distance) P-C4' energy: -19.677 flat angles C4'-P-C4' energy: -21.730 flat angles P-C4'-P energy: -8.301 tors. eta vs tors. theta energy: -6.307 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: 9, replica: 5 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -128.076681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.076681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.153246 (E_RNA) where: Base-Base interactions energy: -73.253 where: short stacking energy: -35.745 Base-Backbone interact. energy: -0.316 local terms energy: -54.584344 where: bonds (distance) C4'-P energy: -16.509 bonds (distance) P-C4' energy: -17.002 flat angles C4'-P-C4' energy: -12.477 flat angles P-C4'-P energy: -12.416 tors. eta vs tors. theta energy: 3.819 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: 4 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -133.996547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.996547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.998422 (E_RNA) where: Base-Base interactions energy: -75.680 where: short stacking energy: -46.787 Base-Backbone interact. energy: 1.287 local terms energy: -59.605530 where: bonds (distance) C4'-P energy: -13.691 bonds (distance) P-C4' energy: -18.627 flat angles C4'-P-C4' energy: -10.451 flat angles P-C4'-P energy: -11.544 tors. eta vs tors. theta energy: -5.294 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: 8 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -220.074299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.074299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.074299 (E_RNA) where: Base-Base interactions energy: -129.823 where: short stacking energy: -81.748 Base-Backbone interact. energy: -0.103 local terms energy: -90.148365 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -19.146 flat angles C4'-P-C4' energy: -17.487 flat angles P-C4'-P energy: -11.958 tors. eta vs tors. theta energy: -18.553 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: 2, replica: 9 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -234.916628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.916628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.000554 (E_RNA) where: Base-Base interactions energy: -133.174 where: short stacking energy: -95.301 Base-Backbone interact. energy: -0.079 local terms energy: -101.747740 where: bonds (distance) C4'-P energy: -18.997 bonds (distance) P-C4' energy: -22.576 flat angles C4'-P-C4' energy: -24.491 flat angles P-C4'-P energy: -8.416 tors. eta vs tors. theta energy: -27.268 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: 3, replica: 2 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -211.692560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.692560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.772169 (E_RNA) where: Base-Base interactions energy: -120.069 where: short stacking energy: -72.423 Base-Backbone interact. energy: -0.188 local terms energy: -91.515482 where: bonds (distance) C4'-P energy: -18.266 bonds (distance) P-C4' energy: -16.054 flat angles C4'-P-C4' energy: -22.105 flat angles P-C4'-P energy: -17.172 tors. eta vs tors. theta energy: -17.918 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: 7 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -201.057312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.057312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.167684 (E_RNA) where: Base-Base interactions energy: -109.114 where: short stacking energy: -65.910 Base-Backbone interact. energy: -0.406 local terms energy: -91.648002 where: bonds (distance) C4'-P energy: -19.714 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -17.837 flat angles P-C4'-P energy: -16.550 tors. eta vs tors. theta energy: -14.952 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: 5, replica: 1 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -181.267025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.267025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.484217 (E_RNA) where: Base-Base interactions energy: -105.218 where: short stacking energy: -61.581 Base-Backbone interact. energy: 0.910 local terms energy: -77.176618 where: bonds (distance) C4'-P energy: -17.404 bonds (distance) P-C4' energy: -19.588 flat angles C4'-P-C4' energy: -19.846 flat angles P-C4'-P energy: -10.214 tors. eta vs tors. theta energy: -10.125 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: 6, replica: 6 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -173.668557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.668557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.748118 (E_RNA) where: Base-Base interactions energy: -91.916 where: short stacking energy: -66.358 Base-Backbone interact. energy: -0.037 local terms energy: -81.794904 where: bonds (distance) C4'-P energy: -20.095 bonds (distance) P-C4' energy: -18.118 flat angles C4'-P-C4' energy: -21.004 flat angles P-C4'-P energy: -10.996 tors. eta vs tors. theta energy: -11.582 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: 7, replica: 10 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -166.451041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.451041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.568867 (E_RNA) where: Base-Base interactions energy: -90.024 where: short stacking energy: -51.434 Base-Backbone interact. energy: -0.290 local terms energy: -76.254248 where: bonds (distance) C4'-P energy: -18.992 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -14.493 flat angles P-C4'-P energy: -11.261 tors. eta vs tors. theta energy: -11.368 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: 8, replica: 3 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -160.248212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.248212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.253346 (E_RNA) where: Base-Base interactions energy: -83.829 where: short stacking energy: -45.612 Base-Backbone interact. energy: -0.630 local terms energy: -75.794883 where: bonds (distance) C4'-P energy: -19.510 bonds (distance) P-C4' energy: -20.296 flat angles C4'-P-C4' energy: -18.797 flat angles P-C4'-P energy: -11.640 tors. eta vs tors. theta energy: -5.551 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: 5 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -146.023073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.023073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.023073 (E_RNA) where: Base-Base interactions energy: -74.803 where: short stacking energy: -43.111 Base-Backbone interact. energy: -0.761 local terms energy: -70.458720 where: bonds (distance) C4'-P energy: -16.819 bonds (distance) P-C4' energy: -19.890 flat angles C4'-P-C4' energy: -15.059 flat angles P-C4'-P energy: -15.637 tors. eta vs tors. theta energy: -3.054 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: 10, replica: 4 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -144.987749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.987749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.081744 (E_RNA) where: Base-Base interactions energy: -80.512 where: short stacking energy: -49.249 Base-Backbone interact. energy: -0.155 local terms energy: -64.413911 where: bonds (distance) C4'-P energy: -13.943 bonds (distance) P-C4' energy: -21.833 flat angles C4'-P-C4' energy: -12.091 flat angles P-C4'-P energy: -9.701 tors. eta vs tors. theta energy: -6.846 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: 9 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -241.452859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.452859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.484094 (E_RNA) where: Base-Base interactions energy: -140.699 where: short stacking energy: -89.074 Base-Backbone interact. energy: -0.420 local terms energy: -100.365037 where: bonds (distance) C4'-P energy: -18.653 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -21.904 flat angles P-C4'-P energy: -15.876 tors. eta vs tors. theta energy: -23.556 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: 8 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -217.022410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.022410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.159635 (E_RNA) where: Base-Base interactions energy: -123.758 where: short stacking energy: -77.260 Base-Backbone interact. energy: 0.327 local terms energy: -93.729476 where: bonds (distance) C4'-P energy: -17.154 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -19.414 flat angles P-C4'-P energy: -13.765 tors. eta vs tors. theta energy: -20.115 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: 3, replica: 7 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -212.732251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.732251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.827761 (E_RNA) where: Base-Base interactions energy: -116.516 where: short stacking energy: -71.871 Base-Backbone interact. energy: -0.041 local terms energy: -96.270968 where: bonds (distance) C4'-P energy: -16.397 bonds (distance) P-C4' energy: -23.324 flat angles C4'-P-C4' energy: -23.732 flat angles P-C4'-P energy: -14.418 tors. eta vs tors. theta energy: -18.400 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: 4, replica: 2 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -200.734606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.734606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.770746 (E_RNA) where: Base-Base interactions energy: -116.596 where: short stacking energy: -75.634 Base-Backbone interact. energy: 0.131 local terms energy: -84.306151 where: bonds (distance) C4'-P energy: -16.936 bonds (distance) P-C4' energy: -16.407 flat angles C4'-P-C4' energy: -22.140 flat angles P-C4'-P energy: -12.634 tors. eta vs tors. theta energy: -16.190 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: 42 Temperature: 1.100000 Total energy: -168.608977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.608977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.647369 (E_RNA) where: Base-Base interactions energy: -81.907 where: short stacking energy: -54.864 Base-Backbone interact. energy: 0.344 local terms energy: -87.084538 where: bonds (distance) C4'-P energy: -19.462 bonds (distance) P-C4' energy: -18.685 flat angles C4'-P-C4' energy: -21.568 flat angles P-C4'-P energy: -17.643 tors. eta vs tors. theta energy: -9.726 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: 1 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -174.969051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.969051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.969051 (E_RNA) where: Base-Base interactions energy: -92.940 where: short stacking energy: -57.107 Base-Backbone interact. energy: -0.192 local terms energy: -81.836547 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -22.348 flat angles C4'-P-C4' energy: -20.526 flat angles P-C4'-P energy: -9.730 tors. eta vs tors. theta energy: -7.143 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: 7, replica: 3 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -167.994483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.994483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.012811 (E_RNA) where: Base-Base interactions energy: -91.945 where: short stacking energy: -61.501 Base-Backbone interact. energy: 0.062 local terms energy: -76.129877 where: bonds (distance) C4'-P energy: -15.135 bonds (distance) P-C4' energy: -18.216 flat angles C4'-P-C4' energy: -20.520 flat angles P-C4'-P energy: -9.691 tors. eta vs tors. theta energy: -12.568 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: 10 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -164.402140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.402140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.408838 (E_RNA) where: Base-Base interactions energy: -81.304 where: short stacking energy: -51.127 Base-Backbone interact. energy: -0.048 local terms energy: -83.056605 where: bonds (distance) C4'-P energy: -18.032 bonds (distance) P-C4' energy: -23.278 flat angles C4'-P-C4' energy: -21.565 flat angles P-C4'-P energy: -7.319 tors. eta vs tors. theta energy: -12.862 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: 4 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -149.018528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.018528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.021268 (E_RNA) where: Base-Base interactions energy: -76.877 where: short stacking energy: -42.965 Base-Backbone interact. energy: 1.186 local terms energy: -73.329773 where: bonds (distance) C4'-P energy: -18.511 bonds (distance) P-C4' energy: -18.102 flat angles C4'-P-C4' energy: -18.006 flat angles P-C4'-P energy: -12.917 tors. eta vs tors. theta energy: -5.794 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: 5 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -137.912156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.912156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.912156 (E_RNA) where: Base-Base interactions energy: -65.587 where: short stacking energy: -36.125 Base-Backbone interact. energy: -0.542 local terms energy: -71.783423 where: bonds (distance) C4'-P energy: -20.034 bonds (distance) P-C4' energy: -22.585 flat angles C4'-P-C4' energy: -17.083 flat angles P-C4'-P energy: -11.831 tors. eta vs tors. theta energy: -0.251 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: 1, replica: 9 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -235.687328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.687328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.687328 (E_RNA) where: Base-Base interactions energy: -139.303 where: short stacking energy: -79.730 Base-Backbone interact. energy: -0.211 local terms energy: -96.173773 where: bonds (distance) C4'-P energy: -18.301 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -20.532 flat angles P-C4'-P energy: -13.386 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: 2, replica: 8 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -228.261832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.261832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.300159 (E_RNA) where: Base-Base interactions energy: -135.774 where: short stacking energy: -84.563 Base-Backbone interact. energy: 0.381 local terms energy: -92.907669 where: bonds (distance) C4'-P energy: -18.319 bonds (distance) P-C4' energy: -21.591 flat angles C4'-P-C4' energy: -22.280 flat angles P-C4'-P energy: -11.521 tors. eta vs tors. theta energy: -19.196 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: 43 Temperature: 1.000000 Total energy: -223.865454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.865454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.954681 (E_RNA) where: Base-Base interactions energy: -123.019 where: short stacking energy: -79.473 Base-Backbone interact. energy: -0.088 local terms energy: -100.847271 where: bonds (distance) C4'-P energy: -13.659 bonds (distance) P-C4' energy: -20.874 flat angles C4'-P-C4' energy: -20.404 flat angles P-C4'-P energy: -20.374 tors. eta vs tors. theta energy: -25.537 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: 4, replica: 6 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -180.895193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.895193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.899265 (E_RNA) where: Base-Base interactions energy: -91.173 where: short stacking energy: -62.373 Base-Backbone interact. energy: 0.036 local terms energy: -89.761766 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -18.384 flat angles P-C4'-P energy: -13.736 tors. eta vs tors. theta energy: -10.512 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: 2 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -185.659852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.659852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.659852 (E_RNA) where: Base-Base interactions energy: -99.255 where: short stacking energy: -54.843 Base-Backbone interact. energy: -0.165 local terms energy: -86.240582 where: bonds (distance) C4'-P energy: -19.230 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -19.414 flat angles P-C4'-P energy: -9.236 tors. eta vs tors. theta energy: -16.459 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: 6, replica: 3 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -162.811884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.811884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.816604 (E_RNA) where: Base-Base interactions energy: -80.943 where: short stacking energy: -55.769 Base-Backbone interact. energy: 1.145 local terms energy: -83.017955 where: bonds (distance) C4'-P energy: -16.695 bonds (distance) P-C4' energy: -24.308 flat angles C4'-P-C4' energy: -20.602 flat angles P-C4'-P energy: -7.097 tors. eta vs tors. theta energy: -14.317 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: 43 Temperature: 1.200000 Total energy: -166.407460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.407460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.470133 (E_RNA) where: Base-Base interactions energy: -86.504 where: short stacking energy: -53.531 Base-Backbone interact. energy: -0.552 local terms energy: -79.414048 where: bonds (distance) C4'-P energy: -19.945 bonds (distance) P-C4' energy: -22.155 flat angles C4'-P-C4' energy: -12.924 flat angles P-C4'-P energy: -15.004 tors. eta vs tors. theta energy: -9.385 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: 4 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -168.123966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.123966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.193592 (E_RNA) where: Base-Base interactions energy: -84.315 where: short stacking energy: -51.665 Base-Backbone interact. energy: -0.140 local terms energy: -83.738569 where: bonds (distance) C4'-P energy: -24.196 bonds (distance) P-C4' energy: -19.884 flat angles C4'-P-C4' energy: -21.964 flat angles P-C4'-P energy: -6.891 tors. eta vs tors. theta energy: -10.804 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: 10 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -148.552952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.552952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.263573 (E_RNA) where: Base-Base interactions energy: -78.600 where: short stacking energy: -39.315 Base-Backbone interact. energy: -1.185 local terms energy: -69.478414 where: bonds (distance) C4'-P energy: -17.969 bonds (distance) P-C4' energy: -18.141 flat angles C4'-P-C4' energy: -15.930 flat angles P-C4'-P energy: -7.286 tors. eta vs tors. theta energy: -10.153 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -130.880726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.880726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.880726 (E_RNA) where: Base-Base interactions energy: -60.643 where: short stacking energy: -37.417 Base-Backbone interact. energy: -0.879 local terms energy: -69.359106 where: bonds (distance) C4'-P energy: -20.623 bonds (distance) P-C4' energy: -21.839 flat angles C4'-P-C4' energy: -12.361 flat angles P-C4'-P energy: -8.229 tors. eta vs tors. theta energy: -6.308 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -230.242085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.242085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.254111 (E_RNA) where: Base-Base interactions energy: -127.725 where: short stacking energy: -84.373 Base-Backbone interact. energy: -0.020 local terms energy: -102.509042 where: bonds (distance) C4'-P energy: -19.126 bonds (distance) P-C4' energy: -24.943 flat angles C4'-P-C4' energy: -25.426 flat angles P-C4'-P energy: -9.611 tors. eta vs tors. theta energy: -23.403 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: 44 Temperature: 0.950000 Total energy: -214.811277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.811277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.811277 (E_RNA) where: Base-Base interactions energy: -115.390 where: short stacking energy: -74.136 Base-Backbone interact. energy: -0.466 local terms energy: -98.954870 where: bonds (distance) C4'-P energy: -21.964 bonds (distance) P-C4' energy: -22.634 flat angles C4'-P-C4' energy: -21.638 flat angles P-C4'-P energy: -15.337 tors. eta vs tors. theta energy: -17.382 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -194.384173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.384173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.409811 (E_RNA) where: Base-Base interactions energy: -109.753 where: short stacking energy: -66.926 Base-Backbone interact. energy: -0.078 local terms energy: -84.578419 where: bonds (distance) C4'-P energy: -21.103 bonds (distance) P-C4' energy: -22.517 flat angles C4'-P-C4' energy: -19.726 flat angles P-C4'-P energy: -10.423 tors. eta vs tors. theta energy: -10.809 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: 44 Temperature: 1.050000 Total energy: -196.691101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.691101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.742974 (E_RNA) where: Base-Base interactions energy: -107.047 where: short stacking energy: -65.052 Base-Backbone interact. energy: 0.677 local terms energy: -90.372999 where: bonds (distance) C4'-P energy: -19.125 bonds (distance) P-C4' energy: -21.273 flat angles C4'-P-C4' energy: -17.493 flat angles P-C4'-P energy: -17.357 tors. eta vs tors. theta energy: -15.126 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: 44 Temperature: 1.100000 Total energy: -174.282520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.282520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.329321 (E_RNA) where: Base-Base interactions energy: -85.636 where: short stacking energy: -51.100 Base-Backbone interact. energy: -0.245 local terms energy: -88.448298 where: bonds (distance) C4'-P energy: -21.369 bonds (distance) P-C4' energy: -20.808 flat angles C4'-P-C4' energy: -19.256 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: -8.817 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: 3 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -166.915253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.915253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.932574 (E_RNA) where: Base-Base interactions energy: -85.997 where: short stacking energy: -52.678 Base-Backbone interact. energy: -0.040 local terms energy: -80.895797 where: bonds (distance) C4'-P energy: -12.008 bonds (distance) P-C4' energy: -23.708 flat angles C4'-P-C4' energy: -20.824 flat angles P-C4'-P energy: -13.252 tors. eta vs tors. theta energy: -11.103 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: 44 Temperature: 1.200000 Total energy: -176.398027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.398027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.489928 (E_RNA) where: Base-Base interactions energy: -85.224 where: short stacking energy: -61.410 Base-Backbone interact. energy: 1.143 local terms energy: -92.408731 where: bonds (distance) C4'-P energy: -15.085 bonds (distance) P-C4' energy: -21.464 flat angles C4'-P-C4' energy: -20.522 flat angles P-C4'-P energy: -14.381 tors. eta vs tors. theta energy: -20.958 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: 4 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -161.162534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.162534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.175034 (E_RNA) where: Base-Base interactions energy: -90.583 where: short stacking energy: -56.360 Base-Backbone interact. energy: -0.186 local terms energy: -70.405887 where: bonds (distance) C4'-P energy: -14.113 bonds (distance) P-C4' energy: -20.495 flat angles C4'-P-C4' energy: -16.601 flat angles P-C4'-P energy: -6.421 tors. eta vs tors. theta energy: -12.777 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: 5 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -136.120584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.120584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.120584 (E_RNA) where: Base-Base interactions energy: -65.428 where: short stacking energy: -33.251 Base-Backbone interact. energy: -0.191 local terms energy: -70.501147 where: bonds (distance) C4'-P energy: -16.710 bonds (distance) P-C4' energy: -19.149 flat angles C4'-P-C4' energy: -19.097 flat angles P-C4'-P energy: -12.918 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: 10, replica: 10 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -133.798400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.798400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.018506 (E_RNA) where: Base-Base interactions energy: -66.630 where: short stacking energy: -33.929 Base-Backbone interact. energy: -0.962 local terms energy: -66.426062 where: bonds (distance) C4'-P energy: -14.760 bonds (distance) P-C4' energy: -18.091 flat angles C4'-P-C4' energy: -11.500 flat angles P-C4'-P energy: -13.695 tors. eta vs tors. theta energy: -8.380 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: 9 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -232.281017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.281017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.281017 (E_RNA) where: Base-Base interactions energy: -136.717 where: short stacking energy: -93.225 Base-Backbone interact. energy: -0.160 local terms energy: -95.404538 where: bonds (distance) C4'-P energy: -21.335 bonds (distance) P-C4' energy: -13.950 flat angles C4'-P-C4' energy: -23.001 flat angles P-C4'-P energy: -15.229 tors. eta vs tors. theta energy: -21.890 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: 8 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -208.937620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.937620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.945440 (E_RNA) where: Base-Base interactions energy: -106.902 where: short stacking energy: -72.961 Base-Backbone interact. energy: -0.151 local terms energy: -101.892284 where: bonds (distance) C4'-P energy: -24.204 bonds (distance) P-C4' energy: -22.412 flat angles C4'-P-C4' energy: -20.261 flat angles P-C4'-P energy: -15.031 tors. eta vs tors. theta energy: -19.984 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: 6 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -200.303746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.303746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.363882 (E_RNA) where: Base-Base interactions energy: -110.587 where: short stacking energy: -68.989 Base-Backbone interact. energy: -0.245 local terms energy: -89.531751 where: bonds (distance) C4'-P energy: -20.366 bonds (distance) P-C4' energy: -22.933 flat angles C4'-P-C4' energy: -16.165 flat angles P-C4'-P energy: -10.932 tors. eta vs tors. theta energy: -19.137 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: 45 Temperature: 1.050000 Total energy: -199.363381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.363381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.363381 (E_RNA) where: Base-Base interactions energy: -109.239 where: short stacking energy: -71.579 Base-Backbone interact. energy: -0.270 local terms energy: -89.853458 where: bonds (distance) C4'-P energy: -18.036 bonds (distance) P-C4' energy: -20.747 flat angles C4'-P-C4' energy: -20.549 flat angles P-C4'-P energy: -11.544 tors. eta vs tors. theta energy: -18.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -187.253325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.253325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.253325 (E_RNA) where: Base-Base interactions energy: -104.756 where: short stacking energy: -72.374 Base-Backbone interact. energy: -0.074 local terms energy: -82.422900 where: bonds (distance) C4'-P energy: -13.405 bonds (distance) P-C4' energy: -19.527 flat angles C4'-P-C4' energy: -16.591 flat angles P-C4'-P energy: -14.487 tors. eta vs tors. theta energy: -18.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -169.535187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.535187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.543481 (E_RNA) where: Base-Base interactions energy: -85.064 where: short stacking energy: -51.501 Base-Backbone interact. energy: -0.047 local terms energy: -84.432911 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -19.546 flat angles C4'-P-C4' energy: -20.409 flat angles P-C4'-P energy: -7.560 tors. eta vs tors. theta energy: -14.812 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: 3 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -159.310414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.310414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.310414 (E_RNA) where: Base-Base interactions energy: -82.910 where: short stacking energy: -47.163 Base-Backbone interact. energy: -0.524 local terms energy: -75.876228 where: bonds (distance) C4'-P energy: -19.263 bonds (distance) P-C4' energy: -22.953 flat angles C4'-P-C4' energy: -16.287 flat angles P-C4'-P energy: -13.341 tors. eta vs tors. theta energy: -4.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -158.078480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.078480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.078480 (E_RNA) where: Base-Base interactions energy: -82.504 where: short stacking energy: -44.889 Base-Backbone interact. energy: -0.248 local terms energy: -75.326557 where: bonds (distance) C4'-P energy: -16.608 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -12.619 flat angles P-C4'-P energy: -12.543 tors. eta vs tors. theta energy: -10.686 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: 9, replica: 4 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -143.146582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.146582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.146582 (E_RNA) where: Base-Base interactions energy: -82.649 where: short stacking energy: -47.048 Base-Backbone interact. energy: -0.139 local terms energy: -60.358311 where: bonds (distance) C4'-P energy: -11.621 bonds (distance) P-C4' energy: -19.444 flat angles C4'-P-C4' energy: -16.761 flat angles P-C4'-P energy: -5.949 tors. eta vs tors. theta energy: -6.583 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: 10, replica: 10 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -137.261750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.261750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.261750 (E_RNA) where: Base-Base interactions energy: -63.005 where: short stacking energy: -36.491 Base-Backbone interact. energy: 0.101 local terms energy: -74.357212 where: bonds (distance) C4'-P energy: -20.251 bonds (distance) P-C4' energy: -19.467 flat angles C4'-P-C4' energy: -19.536 flat angles P-C4'-P energy: -12.226 tors. eta vs tors. theta energy: -2.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -229.086728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.086728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.162395 (E_RNA) where: Base-Base interactions energy: -128.232 where: short stacking energy: -84.368 Base-Backbone interact. energy: -0.095 local terms energy: -100.834661 where: bonds (distance) C4'-P energy: -19.406 bonds (distance) P-C4' energy: -19.977 flat angles C4'-P-C4' energy: -21.984 flat angles P-C4'-P energy: -15.214 tors. eta vs tors. theta energy: -24.253 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: 2, replica: 8 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -226.592676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.592676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.592676 (E_RNA) where: Base-Base interactions energy: -126.517 where: short stacking energy: -86.931 Base-Backbone interact. energy: -0.087 local terms energy: -99.989175 where: bonds (distance) C4'-P energy: -20.413 bonds (distance) P-C4' energy: -22.953 flat angles C4'-P-C4' energy: -20.423 flat angles P-C4'-P energy: -14.226 tors. eta vs tors. theta energy: -21.974 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: 3, replica: 6 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -210.073162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.073162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.100306 (E_RNA) where: Base-Base interactions energy: -114.444 where: short stacking energy: -80.202 Base-Backbone interact. energy: -0.009 local terms energy: -95.647219 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -21.981 flat angles C4'-P-C4' energy: -23.138 flat angles P-C4'-P energy: -8.788 tors. eta vs tors. theta energy: -19.482 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: 46 Temperature: 1.050000 Total energy: -212.042469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.042469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.459767 (E_RNA) where: Base-Base interactions energy: -118.974 where: short stacking energy: -68.023 Base-Backbone interact. energy: -0.160 local terms energy: -93.325753 where: bonds (distance) C4'-P energy: -17.677 bonds (distance) P-C4' energy: -20.113 flat angles C4'-P-C4' energy: -21.501 flat angles P-C4'-P energy: -20.013 tors. eta vs tors. theta energy: -14.022 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: 5, replica: 2 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -191.700076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.700076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.758703 (E_RNA) where: Base-Base interactions energy: -99.851 where: short stacking energy: -59.585 Base-Backbone interact. energy: -0.015 local terms energy: -91.893264 where: bonds (distance) C4'-P energy: -18.712 bonds (distance) P-C4' energy: -20.475 flat angles C4'-P-C4' energy: -23.070 flat angles P-C4'-P energy: -15.128 tors. eta vs tors. theta energy: -14.508 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: 1 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -198.980897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.980897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.051744 (E_RNA) where: Base-Base interactions energy: -111.940 where: short stacking energy: -65.517 Base-Backbone interact. energy: -0.064 local terms energy: -87.047043 where: bonds (distance) C4'-P energy: -14.314 bonds (distance) P-C4' energy: -17.418 flat angles C4'-P-C4' energy: -21.902 flat angles P-C4'-P energy: -15.016 tors. eta vs tors. theta energy: -18.396 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: 5 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -171.827115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.827115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.837688 (E_RNA) where: Base-Base interactions energy: -89.126 where: short stacking energy: -53.915 Base-Backbone interact. energy: -0.084 local terms energy: -82.627513 where: bonds (distance) C4'-P energy: -21.178 bonds (distance) P-C4' energy: -20.347 flat angles C4'-P-C4' energy: -16.371 flat angles P-C4'-P energy: -11.620 tors. eta vs tors. theta energy: -13.111 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: 46 Temperature: 1.250000 Total energy: -162.343341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.343341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.591058 (E_RNA) where: Base-Base interactions energy: -71.988 where: short stacking energy: -46.527 Base-Backbone interact. energy: -0.409 local terms energy: -90.193779 where: bonds (distance) C4'-P energy: -24.423 bonds (distance) P-C4' energy: -24.466 flat angles C4'-P-C4' energy: -21.332 flat angles P-C4'-P energy: -7.808 tors. eta vs tors. theta energy: -12.165 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: 9, replica: 10 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -152.779639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.779639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.968227 (E_RNA) where: Base-Base interactions energy: -77.917 where: short stacking energy: -43.469 Base-Backbone interact. energy: -0.727 local terms energy: -74.324643 where: bonds (distance) C4'-P energy: -20.835 bonds (distance) P-C4' energy: -15.754 flat angles C4'-P-C4' energy: -20.107 flat angles P-C4'-P energy: -8.569 tors. eta vs tors. theta energy: -9.060 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: 10, replica: 4 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -144.300719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.300719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.300719 (E_RNA) where: Base-Base interactions energy: -78.832 where: short stacking energy: -40.837 Base-Backbone interact. energy: -0.169 local terms energy: -65.299562 where: bonds (distance) C4'-P energy: -19.390 bonds (distance) P-C4' energy: -5.374 flat angles C4'-P-C4' energy: -19.758 flat angles P-C4'-P energy: -12.499 tors. eta vs tors. theta energy: -8.279 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: 1, replica: 9 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -229.244596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.244596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.281306 (E_RNA) where: Base-Base interactions energy: -131.029 where: short stacking energy: -85.169 Base-Backbone interact. energy: -0.033 local terms energy: -98.218910 where: bonds (distance) C4'-P energy: -18.526 bonds (distance) P-C4' energy: -17.491 flat angles C4'-P-C4' energy: -22.502 flat angles P-C4'-P energy: -15.566 tors. eta vs tors. theta energy: -24.134 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: 8 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -208.594660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.594660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.594660 (E_RNA) where: Base-Base interactions energy: -118.148 where: short stacking energy: -75.681 Base-Backbone interact. energy: -0.248 local terms energy: -90.198528 where: bonds (distance) C4'-P energy: -19.055 bonds (distance) P-C4' energy: -18.611 flat angles C4'-P-C4' energy: -17.700 flat angles P-C4'-P energy: -16.226 tors. eta vs tors. theta energy: -18.607 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -200.652143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.652143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.236444 (E_RNA) where: Base-Base interactions energy: -118.882 where: short stacking energy: -70.460 Base-Backbone interact. energy: -0.006 local terms energy: -82.348325 where: bonds (distance) C4'-P energy: -18.555 bonds (distance) P-C4' energy: -19.884 flat angles C4'-P-C4' energy: -17.341 flat angles P-C4'-P energy: -4.634 tors. eta vs tors. theta energy: -21.936 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -209.908371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.908371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.010903 (E_RNA) where: Base-Base interactions energy: -120.198 where: short stacking energy: -75.791 Base-Backbone interact. energy: -0.082 local terms energy: -89.731359 where: bonds (distance) C4'-P energy: -21.923 bonds (distance) P-C4' energy: -20.937 flat angles C4'-P-C4' energy: -18.648 flat angles P-C4'-P energy: -12.142 tors. eta vs tors. theta energy: -16.081 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: 7 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -179.619080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.619080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.775329 (E_RNA) where: Base-Base interactions energy: -92.300 where: short stacking energy: -55.512 Base-Backbone interact. energy: -0.126 local terms energy: -87.349419 where: bonds (distance) C4'-P energy: -17.684 bonds (distance) P-C4' energy: -21.384 flat angles C4'-P-C4' energy: -23.127 flat angles P-C4'-P energy: -8.639 tors. eta vs tors. theta energy: -16.515 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: 6, replica: 5 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -160.555582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.555582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.559510 (E_RNA) where: Base-Base interactions energy: -77.080 where: short stacking energy: -41.247 Base-Backbone interact. energy: -0.158 local terms energy: -83.321694 where: bonds (distance) C4'-P energy: -22.204 bonds (distance) P-C4' energy: -19.558 flat angles C4'-P-C4' energy: -21.681 flat angles P-C4'-P energy: -12.678 tors. eta vs tors. theta energy: -7.201 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: 1 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -180.455374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.455374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.724558 (E_RNA) where: Base-Base interactions energy: -95.072 where: short stacking energy: -57.984 Base-Backbone interact. energy: -0.276 local terms energy: -85.376272 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -16.867 flat angles C4'-P-C4' energy: -25.717 flat angles P-C4'-P energy: -10.415 tors. eta vs tors. theta energy: -10.760 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -154.064734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.064734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.068573 (E_RNA) where: Base-Base interactions energy: -68.488 where: short stacking energy: -43.579 Base-Backbone interact. energy: 0.513 local terms energy: -86.094442 where: bonds (distance) C4'-P energy: -18.140 bonds (distance) P-C4' energy: -22.397 flat angles C4'-P-C4' energy: -19.985 flat angles P-C4'-P energy: -15.976 tors. eta vs tors. theta energy: -9.597 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: 47 Temperature: 1.300000 Total energy: -144.721281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.721281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.969865 (E_RNA) where: Base-Base interactions energy: -72.308 where: short stacking energy: -37.633 Base-Backbone interact. energy: -0.217 local terms energy: -72.444720 where: bonds (distance) C4'-P energy: -20.398 bonds (distance) P-C4' energy: -20.781 flat angles C4'-P-C4' energy: -13.783 flat angles P-C4'-P energy: -13.340 tors. eta vs tors. theta energy: -4.143 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: 10, replica: 4 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -139.477049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.477049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.477049 (E_RNA) where: Base-Base interactions energy: -70.695 where: short stacking energy: -31.109 Base-Backbone interact. energy: -0.107 local terms energy: -68.675264 where: bonds (distance) C4'-P energy: -16.749 bonds (distance) P-C4' energy: -18.822 flat angles C4'-P-C4' energy: -20.420 flat angles P-C4'-P energy: -12.839 tors. eta vs tors. theta energy: 0.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -219.485228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.485228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.488607 (E_RNA) where: Base-Base interactions energy: -126.873 where: short stacking energy: -83.012 Base-Backbone interact. energy: -0.038 local terms energy: -92.577531 where: bonds (distance) C4'-P energy: -12.288 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -20.248 flat angles P-C4'-P energy: -17.776 tors. eta vs tors. theta energy: -19.003 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: 8 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -198.509286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.509286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.557191 (E_RNA) where: Base-Base interactions energy: -117.818 where: short stacking energy: -71.874 Base-Backbone interact. energy: -0.321 local terms energy: -80.417742 where: bonds (distance) C4'-P energy: -19.832 bonds (distance) P-C4' energy: -21.545 flat angles C4'-P-C4' energy: -18.587 flat angles P-C4'-P energy: -8.512 tors. eta vs tors. theta energy: -11.942 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: 2 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -209.735762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.735762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.744286 (E_RNA) where: Base-Base interactions energy: -112.416 where: short stacking energy: -72.061 Base-Backbone interact. energy: -0.074 local terms energy: -97.254775 where: bonds (distance) C4'-P energy: -21.955 bonds (distance) P-C4' energy: -22.005 flat angles C4'-P-C4' energy: -19.849 flat angles P-C4'-P energy: -14.191 tors. eta vs tors. theta energy: -19.255 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: 48 Temperature: 1.050000 Total energy: -190.102408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.102408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.102408 (E_RNA) where: Base-Base interactions energy: -99.696 where: short stacking energy: -63.488 Base-Backbone interact. energy: -0.104 local terms energy: -90.302337 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -16.849 flat angles C4'-P-C4' energy: -20.251 flat angles P-C4'-P energy: -18.063 tors. eta vs tors. theta energy: -14.895 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: 5, replica: 5 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -184.909145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.909145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.909145 (E_RNA) where: Base-Base interactions energy: -96.825 where: short stacking energy: -61.308 Base-Backbone interact. energy: -0.193 local terms energy: -87.891286 where: bonds (distance) C4'-P energy: -17.286 bonds (distance) P-C4' energy: -18.549 flat angles C4'-P-C4' energy: -20.978 flat angles P-C4'-P energy: -15.782 tors. eta vs tors. theta energy: -15.295 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: 6, replica: 7 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -176.363846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.363846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.363846 (E_RNA) where: Base-Base interactions energy: -97.226 where: short stacking energy: -59.023 Base-Backbone interact. energy: -0.303 local terms energy: -78.835470 where: bonds (distance) C4'-P energy: -17.601 bonds (distance) P-C4' energy: -18.590 flat angles C4'-P-C4' energy: -22.031 flat angles P-C4'-P energy: -10.545 tors. eta vs tors. theta energy: -10.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -166.860817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.860817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.877504 (E_RNA) where: Base-Base interactions energy: -94.737 where: short stacking energy: -52.100 Base-Backbone interact. energy: 2.044 local terms energy: -74.184109 where: bonds (distance) C4'-P energy: -16.695 bonds (distance) P-C4' energy: -17.095 flat angles C4'-P-C4' energy: -20.509 flat angles P-C4'-P energy: -10.513 tors. eta vs tors. theta energy: -9.372 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: 1 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -143.530827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.530827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.557565 (E_RNA) where: Base-Base interactions energy: -74.847 where: short stacking energy: -48.348 Base-Backbone interact. energy: -0.337 local terms energy: -68.372916 where: bonds (distance) C4'-P energy: -9.097 bonds (distance) P-C4' energy: -19.496 flat angles C4'-P-C4' energy: -23.643 flat angles P-C4'-P energy: -11.481 tors. eta vs tors. theta energy: -4.655 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: 4 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -141.500178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.500178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.500178 (E_RNA) where: Base-Base interactions energy: -65.075 where: short stacking energy: -37.505 Base-Backbone interact. energy: -0.180 local terms energy: -76.245525 where: bonds (distance) C4'-P energy: -18.084 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -15.843 flat angles P-C4'-P energy: -14.391 tors. eta vs tors. theta energy: -3.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -143.629653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.629653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.734492 (E_RNA) where: Base-Base interactions energy: -79.810 where: short stacking energy: -43.903 Base-Backbone interact. energy: 2.199 local terms energy: -66.123025 where: bonds (distance) C4'-P energy: -14.452 bonds (distance) P-C4' energy: -9.107 flat angles C4'-P-C4' energy: -21.277 flat angles P-C4'-P energy: -18.532 tors. eta vs tors. theta energy: -2.755 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: 1, replica: 9 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -231.054480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.054480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.240602 (E_RNA) where: Base-Base interactions energy: -124.555 where: short stacking energy: -84.809 Base-Backbone interact. energy: -0.062 local terms energy: -106.623310 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -19.436 flat angles P-C4'-P energy: -16.930 tors. eta vs tors. theta energy: -21.069 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: 2, replica: 8 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -203.289580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.289580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.335308 (E_RNA) where: Base-Base interactions energy: -111.385 where: short stacking energy: -77.400 Base-Backbone interact. energy: -0.197 local terms energy: -91.753602 where: bonds (distance) C4'-P energy: -18.823 bonds (distance) P-C4' energy: -21.086 flat angles C4'-P-C4' energy: -18.077 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -15.162 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: 3, replica: 2 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -214.611358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.611358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.611358 (E_RNA) where: Base-Base interactions energy: -120.935 where: short stacking energy: -75.079 Base-Backbone interact. energy: -0.025 local terms energy: -93.652036 where: bonds (distance) C4'-P energy: -21.210 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -13.098 flat angles P-C4'-P energy: -14.985 tors. eta vs tors. theta energy: -22.605 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: 4, replica: 5 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -197.020832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.020832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.073743 (E_RNA) where: Base-Base interactions energy: -109.685 where: short stacking energy: -66.061 Base-Backbone interact. energy: -0.028 local terms energy: -87.360074 where: bonds (distance) C4'-P energy: -18.942 bonds (distance) P-C4' energy: -19.744 flat angles C4'-P-C4' energy: -21.502 flat angles P-C4'-P energy: -13.244 tors. eta vs tors. theta energy: -13.927 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: 6 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -186.758979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.758979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.868849 (E_RNA) where: Base-Base interactions energy: -103.353 where: short stacking energy: -64.656 Base-Backbone interact. energy: -0.361 local terms energy: -83.155688 where: bonds (distance) C4'-P energy: -17.138 bonds (distance) P-C4' energy: -17.350 flat angles C4'-P-C4' energy: -22.268 flat angles P-C4'-P energy: -9.785 tors. eta vs tors. theta energy: -16.616 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: 6, replica: 3 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -167.959538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.959538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.959538 (E_RNA) where: Base-Base interactions energy: -90.696 where: short stacking energy: -52.542 Base-Backbone interact. energy: -0.121 local terms energy: -77.142554 where: bonds (distance) C4'-P energy: -20.454 bonds (distance) P-C4' energy: -19.718 flat angles C4'-P-C4' energy: -17.666 flat angles P-C4'-P energy: -10.642 tors. eta vs tors. theta energy: -8.664 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: 7, replica: 7 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -172.252248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.252248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.252248 (E_RNA) where: Base-Base interactions energy: -98.929 where: short stacking energy: -54.684 Base-Backbone interact. energy: -0.087 local terms energy: -73.236202 where: bonds (distance) C4'-P energy: -18.398 bonds (distance) P-C4' energy: -19.187 flat angles C4'-P-C4' energy: -17.769 flat angles P-C4'-P energy: -7.631 tors. eta vs tors. theta energy: -10.252 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: 8, replica: 4 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -158.259764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.259764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.303623 (E_RNA) where: Base-Base interactions energy: -90.768 where: short stacking energy: -50.402 Base-Backbone interact. energy: -0.551 local terms energy: -66.984999 where: bonds (distance) C4'-P energy: -21.865 bonds (distance) P-C4' energy: -17.298 flat angles C4'-P-C4' energy: -11.989 flat angles P-C4'-P energy: -2.761 tors. eta vs tors. theta energy: -13.073 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: 1 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -147.332799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.332799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.719992 (E_RNA) where: Base-Base interactions energy: -71.984 where: short stacking energy: -43.791 Base-Backbone interact. energy: -0.280 local terms energy: -75.455726 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -15.034 flat angles C4'-P-C4' energy: -21.005 flat angles P-C4'-P energy: -11.832 tors. eta vs tors. theta energy: -7.822 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: 10, replica: 10 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -143.732959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.732959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.732959 (E_RNA) where: Base-Base interactions energy: -76.391 where: short stacking energy: -45.659 Base-Backbone interact. energy: -0.192 local terms energy: -67.150031 where: bonds (distance) C4'-P energy: -9.847 bonds (distance) P-C4' energy: -21.450 flat angles C4'-P-C4' energy: -17.093 flat angles P-C4'-P energy: -10.685 tors. eta vs tors. theta energy: -8.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -228.757472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.757472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.757472 (E_RNA) where: Base-Base interactions energy: -129.435 where: short stacking energy: -78.048 Base-Backbone interact. energy: -0.234 local terms energy: -99.088509 where: bonds (distance) C4'-P energy: -17.307 bonds (distance) P-C4' energy: -20.908 flat angles C4'-P-C4' energy: -23.375 flat angles P-C4'-P energy: -15.783 tors. eta vs tors. theta energy: -21.716 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: 2, replica: 8 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -204.135304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.135304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.138099 (E_RNA) where: Base-Base interactions energy: -106.004 where: short stacking energy: -72.713 Base-Backbone interact. energy: -0.063 local terms energy: -98.071662 where: bonds (distance) C4'-P energy: -21.704 bonds (distance) P-C4' energy: -20.398 flat angles C4'-P-C4' energy: -21.606 flat angles P-C4'-P energy: -14.880 tors. eta vs tors. theta energy: -19.484 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: 2 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -205.570521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.570521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.570521 (E_RNA) where: Base-Base interactions energy: -116.672 where: short stacking energy: -75.810 Base-Backbone interact. energy: -0.274 local terms energy: -88.625116 where: bonds (distance) C4'-P energy: -18.388 bonds (distance) P-C4' energy: -22.061 flat angles C4'-P-C4' energy: -15.922 flat angles P-C4'-P energy: -11.843 tors. eta vs tors. theta energy: -20.411 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: 4, replica: 5 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -191.879518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.879518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.889734 (E_RNA) where: Base-Base interactions energy: -112.739 where: short stacking energy: -65.014 Base-Backbone interact. energy: 1.805 local terms energy: -80.955019 where: bonds (distance) C4'-P energy: -13.014 bonds (distance) P-C4' energy: -19.884 flat angles C4'-P-C4' energy: -21.040 flat angles P-C4'-P energy: -12.164 tors. eta vs tors. theta energy: -14.854 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: 6 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -174.972008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.972008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.110414 (E_RNA) where: Base-Base interactions energy: -85.789 where: short stacking energy: -57.830 Base-Backbone interact. energy: -0.052 local terms energy: -89.269511 where: bonds (distance) C4'-P energy: -20.758 bonds (distance) P-C4' energy: -13.202 flat angles C4'-P-C4' energy: -23.804 flat angles P-C4'-P energy: -13.596 tors. eta vs tors. theta energy: -17.910 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: 6, replica: 3 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -174.737008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.737008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.295962 (E_RNA) where: Base-Base interactions energy: -86.796 where: short stacking energy: -53.590 Base-Backbone interact. energy: -0.133 local terms energy: -88.367278 where: bonds (distance) C4'-P energy: -14.709 bonds (distance) P-C4' energy: -23.549 flat angles C4'-P-C4' energy: -22.045 flat angles P-C4'-P energy: -11.831 tors. eta vs tors. theta energy: -16.233 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -162.064601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.064601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.064939 (E_RNA) where: Base-Base interactions energy: -89.356 where: short stacking energy: -57.178 Base-Backbone interact. energy: -0.199 local terms energy: -72.510646 where: bonds (distance) C4'-P energy: -19.428 bonds (distance) P-C4' energy: -17.633 flat angles C4'-P-C4' energy: -14.915 flat angles P-C4'-P energy: -8.954 tors. eta vs tors. theta energy: -11.581 Dist. restrs. and SS energy: 0.000 (S_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: 50 Temperature: 1.250000 Total energy: -150.958322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.958322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.977046 (E_RNA) where: Base-Base interactions energy: -71.302 where: short stacking energy: -45.844 Base-Backbone interact. energy: -0.629 local terms energy: -79.045896 where: bonds (distance) C4'-P energy: -19.564 bonds (distance) P-C4' energy: -22.202 flat angles C4'-P-C4' energy: -15.162 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -4.500 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: 9, replica: 10 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -136.745445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.745445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.809807 (E_RNA) where: Base-Base interactions energy: -61.804 where: short stacking energy: -41.644 Base-Backbone interact. energy: 0.175 local terms energy: -75.180880 where: bonds (distance) C4'-P energy: -20.575 bonds (distance) P-C4' energy: -22.900 flat angles C4'-P-C4' energy: -17.509 flat angles P-C4'-P energy: -7.301 tors. eta vs tors. theta energy: -6.896 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: 10, replica: 1 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -129.884919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.884919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.030972 (E_RNA) where: Base-Base interactions energy: -71.280 where: short stacking energy: -47.010 Base-Backbone interact. energy: 0.508 local terms energy: -59.258689 where: bonds (distance) C4'-P energy: -15.313 bonds (distance) P-C4' energy: -17.469 flat angles C4'-P-C4' energy: -18.438 flat angles P-C4'-P energy: -7.687 tors. eta vs tors. theta energy: -0.352 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: 1, replica: 9 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -222.916975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.916975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.927685 (E_RNA) where: Base-Base interactions energy: -118.158 where: short stacking energy: -79.935 Base-Backbone interact. energy: -0.039 local terms energy: -104.730791 where: bonds (distance) C4'-P energy: -18.766 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -22.218 flat angles P-C4'-P energy: -16.841 tors. eta vs tors. theta energy: -22.038 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: 51 Temperature: 0.950000 Total energy: -215.465366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.465366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.641355 (E_RNA) where: Base-Base interactions energy: -119.039 where: short stacking energy: -71.247 Base-Backbone interact. energy: -0.086 local terms energy: -96.516720 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -21.673 flat angles C4'-P-C4' energy: -22.472 flat angles P-C4'-P energy: -11.881 tors. eta vs tors. theta energy: -18.607 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: 3, replica: 8 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -192.356110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.356110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.356110 (E_RNA) where: Base-Base interactions energy: -108.059 where: short stacking energy: -68.728 Base-Backbone interact. energy: 0.081 local terms energy: -84.377894 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -14.584 flat angles P-C4'-P energy: -13.129 tors. eta vs tors. theta energy: -10.822 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: 4, replica: 6 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -195.037957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.037957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.039595 (E_RNA) where: Base-Base interactions energy: -106.284 where: short stacking energy: -58.832 Base-Backbone interact. energy: 0.026 local terms energy: -88.781860 where: bonds (distance) C4'-P energy: -19.901 bonds (distance) P-C4' energy: -20.538 flat angles C4'-P-C4' energy: -22.409 flat angles P-C4'-P energy: -10.994 tors. eta vs tors. theta energy: -14.940 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: 51 Temperature: 1.100000 Total energy: -186.901367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.901367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.901367 (E_RNA) where: Base-Base interactions energy: -105.410 where: short stacking energy: -56.682 Base-Backbone interact. energy: -0.046 local terms energy: -81.445347 where: bonds (distance) C4'-P energy: -20.829 bonds (distance) P-C4' energy: -17.597 flat angles C4'-P-C4' energy: -20.300 flat angles P-C4'-P energy: -12.083 tors. eta vs tors. theta energy: -10.635 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: 6, replica: 3 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -177.075944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.075944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.084638 (E_RNA) where: Base-Base interactions energy: -93.165 where: short stacking energy: -49.403 Base-Backbone interact. energy: 0.629 local terms energy: -84.549127 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -19.981 flat angles C4'-P-C4' energy: -15.641 flat angles P-C4'-P energy: -14.569 tors. eta vs tors. theta energy: -10.767 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: 4 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -159.941357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.941357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.941357 (E_RNA) where: Base-Base interactions energy: -79.411 where: short stacking energy: -49.036 Base-Backbone interact. energy: -0.749 local terms energy: -79.780499 where: bonds (distance) C4'-P energy: -20.180 bonds (distance) P-C4' energy: -19.884 flat angles C4'-P-C4' energy: -16.200 flat angles P-C4'-P energy: -11.793 tors. eta vs tors. theta energy: -11.724 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: 8, replica: 10 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -147.982795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.982795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.373394 (E_RNA) where: Base-Base interactions energy: -78.913 where: short stacking energy: -49.540 Base-Backbone interact. energy: -0.364 local terms energy: -69.097253 where: bonds (distance) C4'-P energy: -16.857 bonds (distance) P-C4' energy: -18.588 flat angles C4'-P-C4' energy: -13.625 flat angles P-C4'-P energy: -10.882 tors. eta vs tors. theta energy: -9.145 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: 9, replica: 7 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -143.846077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.846077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.846077 (E_RNA) where: Base-Base interactions energy: -75.300 where: short stacking energy: -48.942 Base-Backbone interact. energy: 1.190 local terms energy: -69.736112 where: bonds (distance) C4'-P energy: -19.804 bonds (distance) P-C4' energy: -17.198 flat angles C4'-P-C4' energy: -11.705 flat angles P-C4'-P energy: -14.081 tors. eta vs tors. theta energy: -6.948 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: 10, replica: 1 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -136.886946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.886946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.972001 (E_RNA) where: Base-Base interactions energy: -74.382 where: short stacking energy: -45.546 Base-Backbone interact. energy: 1.269 local terms energy: -63.858285 where: bonds (distance) C4'-P energy: -15.610 bonds (distance) P-C4' energy: -18.264 flat angles C4'-P-C4' energy: -21.655 flat angles P-C4'-P energy: -9.662 tors. eta vs tors. theta energy: 1.332 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: 1, replica: 2 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -235.139473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.139473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.139473 (E_RNA) where: Base-Base interactions energy: -130.220 where: short stacking energy: -92.407 Base-Backbone interact. energy: -0.014 local terms energy: -104.904636 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -21.740 flat angles C4'-P-C4' energy: -22.545 flat angles P-C4'-P energy: -14.149 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: 2, replica: 9 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -219.010450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.010450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.218004 (E_RNA) where: Base-Base interactions energy: -120.891 where: short stacking energy: -66.489 Base-Backbone interact. energy: -0.030 local terms energy: -98.296263 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -18.354 flat angles C4'-P-C4' energy: -23.268 flat angles P-C4'-P energy: -15.540 tors. eta vs tors. theta energy: -20.501 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: 3, replica: 8 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -199.354200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.354200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.456436 (E_RNA) where: Base-Base interactions energy: -121.050 where: short stacking energy: -66.870 Base-Backbone interact. energy: -0.158 local terms energy: -78.248489 where: bonds (distance) C4'-P energy: -18.729 bonds (distance) P-C4' energy: -16.420 flat angles C4'-P-C4' energy: -19.708 flat angles P-C4'-P energy: -7.207 tors. eta vs tors. theta energy: -16.185 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: 4, replica: 6 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -184.049555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.049555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.092738 (E_RNA) where: Base-Base interactions energy: -99.900 where: short stacking energy: -69.084 Base-Backbone interact. energy: -0.252 local terms energy: -83.941512 where: bonds (distance) C4'-P energy: -16.241 bonds (distance) P-C4' energy: -16.132 flat angles C4'-P-C4' energy: -21.461 flat angles P-C4'-P energy: -14.583 tors. eta vs tors. theta energy: -15.524 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: 52 Temperature: 1.100000 Total energy: -186.143226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.143226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.243136 (E_RNA) where: Base-Base interactions energy: -97.026 where: short stacking energy: -45.955 Base-Backbone interact. energy: -0.176 local terms energy: -89.040860 where: bonds (distance) C4'-P energy: -19.058 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -18.218 flat angles P-C4'-P energy: -14.923 tors. eta vs tors. theta energy: -11.726 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: 6, replica: 3 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -169.265340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.265340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.289717 (E_RNA) where: Base-Base interactions energy: -90.549 where: short stacking energy: -56.922 Base-Backbone interact. energy: -0.212 local terms energy: -78.528622 where: bonds (distance) C4'-P energy: -19.121 bonds (distance) P-C4' energy: -18.028 flat angles C4'-P-C4' energy: -19.723 flat angles P-C4'-P energy: -11.554 tors. eta vs tors. theta energy: -10.103 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: 4 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -147.900459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.900459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.920883 (E_RNA) where: Base-Base interactions energy: -68.311 where: short stacking energy: -42.072 Base-Backbone interact. energy: -0.346 local terms energy: -79.263853 where: bonds (distance) C4'-P energy: -20.172 bonds (distance) P-C4' energy: -21.760 flat angles C4'-P-C4' energy: -13.350 flat angles P-C4'-P energy: -13.877 tors. eta vs tors. theta energy: -10.104 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: 8, replica: 10 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -148.495768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.495768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.495768 (E_RNA) where: Base-Base interactions energy: -76.160 where: short stacking energy: -44.855 Base-Backbone interact. energy: -0.465 local terms energy: -71.870564 where: bonds (distance) C4'-P energy: -14.682 bonds (distance) P-C4' energy: -21.872 flat angles C4'-P-C4' energy: -20.308 flat angles P-C4'-P energy: -12.135 tors. eta vs tors. theta energy: -2.874 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: 9, replica: 7 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -133.512651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.512651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.596363 (E_RNA) where: Base-Base interactions energy: -74.554 where: short stacking energy: -51.045 Base-Backbone interact. energy: -0.371 local terms energy: -58.670879 where: bonds (distance) C4'-P energy: -14.058 bonds (distance) P-C4' energy: -19.594 flat angles C4'-P-C4' energy: -19.436 flat angles P-C4'-P energy: -2.369 tors. eta vs tors. theta energy: -3.214 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: 1 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -137.828965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.828965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.045973 (E_RNA) where: Base-Base interactions energy: -76.210 where: short stacking energy: -39.742 Base-Backbone interact. energy: -0.339 local terms energy: -61.496899 where: bonds (distance) C4'-P energy: -19.035 bonds (distance) P-C4' energy: -10.910 flat angles C4'-P-C4' energy: -20.247 flat angles P-C4'-P energy: -4.292 tors. eta vs tors. theta energy: -7.014 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: 1, replica: 2 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -223.133404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.133404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.133404 (E_RNA) where: Base-Base interactions energy: -125.517 where: short stacking energy: -89.961 Base-Backbone interact. energy: -0.006 local terms energy: -97.610567 where: bonds (distance) C4'-P energy: -15.330 bonds (distance) P-C4' energy: -23.024 flat angles C4'-P-C4' energy: -22.716 flat angles P-C4'-P energy: -12.789 tors. eta vs tors. theta energy: -23.752 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: 2, replica: 9 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -212.811556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.811556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.846881 (E_RNA) where: Base-Base interactions energy: -118.261 where: short stacking energy: -74.521 Base-Backbone interact. energy: -0.188 local terms energy: -94.397989 where: bonds (distance) C4'-P energy: -21.004 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -22.221 flat angles P-C4'-P energy: -12.417 tors. eta vs tors. theta energy: -17.503 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: 8 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -205.578708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.578708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.642979 (E_RNA) where: Base-Base interactions energy: -108.806 where: short stacking energy: -67.959 Base-Backbone interact. energy: -0.116 local terms energy: -96.720378 where: bonds (distance) C4'-P energy: -22.523 bonds (distance) P-C4' energy: -23.861 flat angles C4'-P-C4' energy: -20.172 flat angles P-C4'-P energy: -15.630 tors. eta vs tors. theta energy: -14.535 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: 6 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -183.425252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.425252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.425252 (E_RNA) where: Base-Base interactions energy: -98.693 where: short stacking energy: -65.698 Base-Backbone interact. energy: -0.349 local terms energy: -84.382977 where: bonds (distance) C4'-P energy: -17.808 bonds (distance) P-C4' energy: -18.472 flat angles C4'-P-C4' energy: -21.532 flat angles P-C4'-P energy: -11.844 tors. eta vs tors. theta energy: -14.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -181.859433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.859433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.022678 (E_RNA) where: Base-Base interactions energy: -99.818 where: short stacking energy: -63.289 Base-Backbone interact. energy: -0.130 local terms energy: -82.075369 where: bonds (distance) C4'-P energy: -18.907 bonds (distance) P-C4' energy: -18.478 flat angles C4'-P-C4' energy: -20.537 flat angles P-C4'-P energy: -13.526 tors. eta vs tors. theta energy: -10.628 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: 6, replica: 3 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -159.011906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.011906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.011906 (E_RNA) where: Base-Base interactions energy: -71.916 where: short stacking energy: -37.888 Base-Backbone interact. energy: 0.001 local terms energy: -87.097515 where: bonds (distance) C4'-P energy: -18.463 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -23.978 flat angles P-C4'-P energy: -15.299 tors. eta vs tors. theta energy: -4.917 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: 7, replica: 4 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -152.393299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.393299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.414710 (E_RNA) where: Base-Base interactions energy: -76.172 where: short stacking energy: -47.504 Base-Backbone interact. energy: -0.890 local terms energy: -75.353073 where: bonds (distance) C4'-P energy: -15.614 bonds (distance) P-C4' energy: -22.215 flat angles C4'-P-C4' energy: -23.662 flat angles P-C4'-P energy: -5.896 tors. eta vs tors. theta energy: -7.965 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: 7 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -156.900641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.900641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.931069 (E_RNA) where: Base-Base interactions energy: -78.902 where: short stacking energy: -51.282 Base-Backbone interact. energy: -0.267 local terms energy: -77.762023 where: bonds (distance) C4'-P energy: -21.732 bonds (distance) P-C4' energy: -19.442 flat angles C4'-P-C4' energy: -15.780 flat angles P-C4'-P energy: -10.570 tors. eta vs tors. theta energy: -10.239 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: 10 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -148.293875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.293875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.304956 (E_RNA) where: Base-Base interactions energy: -73.802 where: short stacking energy: -33.660 Base-Backbone interact. energy: -0.323 local terms energy: -74.179537 where: bonds (distance) C4'-P energy: -17.870 bonds (distance) P-C4' energy: -19.900 flat angles C4'-P-C4' energy: -17.478 flat angles P-C4'-P energy: -14.522 tors. eta vs tors. theta energy: -4.410 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: 53 Temperature: 1.350000 Total energy: -121.987697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.987697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.989638 (E_RNA) where: Base-Base interactions energy: -62.295 where: short stacking energy: -37.703 Base-Backbone interact. energy: -0.915 local terms energy: -58.779773 where: bonds (distance) C4'-P energy: -11.625 bonds (distance) P-C4' energy: -20.589 flat angles C4'-P-C4' energy: -13.618 flat angles P-C4'-P energy: -11.941 tors. eta vs tors. theta energy: -1.007 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: 9 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -234.828664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.828664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.828664 (E_RNA) where: Base-Base interactions energy: -133.829 where: short stacking energy: -82.777 Base-Backbone interact. energy: -0.103 local terms energy: -100.897371 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -22.312 flat angles P-C4'-P energy: -14.624 tors. eta vs tors. theta energy: -16.824 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: 2, replica: 2 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -217.966484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.966484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.966484 (E_RNA) where: Base-Base interactions energy: -123.618 where: short stacking energy: -78.373 Base-Backbone interact. energy: 0.821 local terms energy: -95.169040 where: bonds (distance) C4'-P energy: -19.170 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -18.190 flat angles P-C4'-P energy: -15.989 tors. eta vs tors. theta energy: -19.683 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: 8 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -214.376970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.376970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.416260 (E_RNA) where: Base-Base interactions energy: -124.178 where: short stacking energy: -76.900 Base-Backbone interact. energy: 0.542 local terms energy: -90.780056 where: bonds (distance) C4'-P energy: -17.335 bonds (distance) P-C4' energy: -18.772 flat angles C4'-P-C4' energy: -18.778 flat angles P-C4'-P energy: -12.801 tors. eta vs tors. theta energy: -23.094 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: 6 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -186.366831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.366831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.366831 (E_RNA) where: Base-Base interactions energy: -99.542 where: short stacking energy: -64.735 Base-Backbone interact. energy: -0.070 local terms energy: -86.754845 where: bonds (distance) C4'-P energy: -16.335 bonds (distance) P-C4' energy: -21.063 flat angles C4'-P-C4' energy: -21.657 flat angles P-C4'-P energy: -14.058 tors. eta vs tors. theta energy: -13.641 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: 5, replica: 5 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -199.792823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.792823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.866739 (E_RNA) where: Base-Base interactions energy: -103.644 where: short stacking energy: -64.967 Base-Backbone interact. energy: 0.686 local terms energy: -96.908477 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -21.326 flat angles C4'-P-C4' energy: -21.733 flat angles P-C4'-P energy: -14.283 tors. eta vs tors. theta energy: -16.168 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: 54 Temperature: 1.150000 Total energy: -165.459401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.459401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.459401 (E_RNA) where: Base-Base interactions energy: -91.801 where: short stacking energy: -64.032 Base-Backbone interact. energy: -0.054 local terms energy: -73.604568 where: bonds (distance) C4'-P energy: -17.786 bonds (distance) P-C4' energy: -15.546 flat angles C4'-P-C4' energy: -18.562 flat angles P-C4'-P energy: -9.480 tors. eta vs tors. theta energy: -12.230 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: 7, replica: 7 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -171.329099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.329099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.917386 (E_RNA) where: Base-Base interactions energy: -94.951 where: short stacking energy: -48.759 Base-Backbone interact. energy: 0.079 local terms energy: -77.045504 where: bonds (distance) C4'-P energy: -16.761 bonds (distance) P-C4' energy: -18.581 flat angles C4'-P-C4' energy: -14.809 flat angles P-C4'-P energy: -15.507 tors. eta vs tors. theta energy: -11.388 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -153.268795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.268795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.290110 (E_RNA) where: Base-Base interactions energy: -72.971 where: short stacking energy: -42.901 Base-Backbone interact. energy: -0.370 local terms energy: -79.948689 where: bonds (distance) C4'-P energy: -24.991 bonds (distance) P-C4' energy: -21.859 flat angles C4'-P-C4' energy: -15.741 flat angles P-C4'-P energy: -13.508 tors. eta vs tors. theta energy: -3.849 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: 9, replica: 1 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -147.506523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.506523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.548014 (E_RNA) where: Base-Base interactions energy: -81.134 where: short stacking energy: -47.212 Base-Backbone interact. energy: -0.337 local terms energy: -66.076829 where: bonds (distance) C4'-P energy: -20.483 bonds (distance) P-C4' energy: -18.578 flat angles C4'-P-C4' energy: -10.727 flat angles P-C4'-P energy: -11.058 tors. eta vs tors. theta energy: -5.230 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: 10 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -138.779913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.779913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.890028 (E_RNA) where: Base-Base interactions energy: -65.899 where: short stacking energy: -38.833 Base-Backbone interact. energy: -0.247 local terms energy: -72.743598 where: bonds (distance) C4'-P energy: -16.832 bonds (distance) P-C4' energy: -18.569 flat angles C4'-P-C4' energy: -18.143 flat angles P-C4'-P energy: -14.014 tors. eta vs tors. theta energy: -5.185 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: 1, replica: 9 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -234.531198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.531198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.531198 (E_RNA) where: Base-Base interactions energy: -137.449 where: short stacking energy: -86.773 Base-Backbone interact. energy: 1.286 local terms energy: -98.368753 where: bonds (distance) C4'-P energy: -19.770 bonds (distance) P-C4' energy: -22.927 flat angles C4'-P-C4' energy: -18.638 flat angles P-C4'-P energy: -15.307 tors. eta vs tors. theta energy: -21.726 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: 2, replica: 8 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -227.954295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.954295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.954295 (E_RNA) where: Base-Base interactions energy: -127.842 where: short stacking energy: -82.347 Base-Backbone interact. energy: -0.023 local terms energy: -100.089293 where: bonds (distance) C4'-P energy: -18.302 bonds (distance) P-C4' energy: -19.581 flat angles C4'-P-C4' energy: -23.340 flat angles P-C4'-P energy: -14.234 tors. eta vs tors. theta energy: -24.632 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: 3, replica: 2 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -202.532875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.532875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.550288 (E_RNA) where: Base-Base interactions energy: -111.610 where: short stacking energy: -70.902 Base-Backbone interact. energy: -0.158 local terms energy: -90.782322 where: bonds (distance) C4'-P energy: -19.530 bonds (distance) P-C4' energy: -22.520 flat angles C4'-P-C4' energy: -18.246 flat angles P-C4'-P energy: -16.007 tors. eta vs tors. theta energy: -14.480 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: 5 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -191.798226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.798226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.802419 (E_RNA) where: Base-Base interactions energy: -109.570 where: short stacking energy: -63.255 Base-Backbone interact. energy: -0.192 local terms energy: -82.040852 where: bonds (distance) C4'-P energy: -18.984 bonds (distance) P-C4' energy: -20.388 flat angles C4'-P-C4' energy: -15.006 flat angles P-C4'-P energy: -11.695 tors. eta vs tors. theta energy: -15.968 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: 6 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -180.659811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.659811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.663732 (E_RNA) where: Base-Base interactions energy: -104.750 where: short stacking energy: -62.337 Base-Backbone interact. energy: -0.154 local terms energy: -75.759807 where: bonds (distance) C4'-P energy: -15.420 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -17.780 flat angles P-C4'-P energy: -11.924 tors. eta vs tors. theta energy: -8.735 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: 7 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -177.681120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.681120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.707491 (E_RNA) where: Base-Base interactions energy: -90.352 where: short stacking energy: -59.789 Base-Backbone interact. energy: -0.022 local terms energy: -87.333455 where: bonds (distance) C4'-P energy: -18.073 bonds (distance) P-C4' energy: -26.225 flat angles C4'-P-C4' energy: -19.374 flat angles P-C4'-P energy: -10.193 tors. eta vs tors. theta energy: -13.468 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: 3 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -172.282299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.282299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.516632 (E_RNA) where: Base-Base interactions energy: -92.819 where: short stacking energy: -57.528 Base-Backbone interact. energy: 2.220 local terms energy: -81.917614 where: bonds (distance) C4'-P energy: -18.492 bonds (distance) P-C4' energy: -15.275 flat angles C4'-P-C4' energy: -19.699 flat angles P-C4'-P energy: -13.861 tors. eta vs tors. theta energy: -14.591 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: 8, replica: 1 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -154.968079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.968079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.997257 (E_RNA) where: Base-Base interactions energy: -83.100 where: short stacking energy: -44.447 Base-Backbone interact. energy: -0.159 local terms energy: -71.737986 where: bonds (distance) C4'-P energy: -22.002 bonds (distance) P-C4' energy: -18.081 flat angles C4'-P-C4' energy: -14.768 flat angles P-C4'-P energy: -5.287 tors. eta vs tors. theta energy: -11.600 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: 4 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -144.366124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.366124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.475082 (E_RNA) where: Base-Base interactions energy: -64.402 where: short stacking energy: -43.671 Base-Backbone interact. energy: 0.137 local terms energy: -80.210297 where: bonds (distance) C4'-P energy: -16.775 bonds (distance) P-C4' energy: -21.877 flat angles C4'-P-C4' energy: -19.298 flat angles P-C4'-P energy: -13.592 tors. eta vs tors. theta energy: -8.669 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: 10, replica: 10 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -139.691125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.691125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.691125 (E_RNA) where: Base-Base interactions energy: -63.017 where: short stacking energy: -38.801 Base-Backbone interact. energy: -0.248 local terms energy: -76.426152 where: bonds (distance) C4'-P energy: -17.908 bonds (distance) P-C4' energy: -22.402 flat angles C4'-P-C4' energy: -17.898 flat angles P-C4'-P energy: -12.784 tors. eta vs tors. theta energy: -5.434 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: 1, replica: 8 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -227.368358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.368358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.368358 (E_RNA) where: Base-Base interactions energy: -138.723 where: short stacking energy: -89.525 Base-Backbone interact. energy: -0.245 local terms energy: -88.400597 where: bonds (distance) C4'-P energy: -17.489 bonds (distance) P-C4' energy: -19.905 flat angles C4'-P-C4' energy: -18.280 flat angles P-C4'-P energy: -13.013 tors. eta vs tors. theta energy: -19.713 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -205.665205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.665205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.728178 (E_RNA) where: Base-Base interactions energy: -113.205 where: short stacking energy: -64.298 Base-Backbone interact. energy: -0.254 local terms energy: -92.268655 where: bonds (distance) C4'-P energy: -19.271 bonds (distance) P-C4' energy: -22.252 flat angles C4'-P-C4' energy: -22.808 flat angles P-C4'-P energy: -12.939 tors. eta vs tors. theta energy: -14.999 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: 3, replica: 2 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -214.704328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.704328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.704328 (E_RNA) where: Base-Base interactions energy: -115.755 where: short stacking energy: -74.850 Base-Backbone interact. energy: 0.488 local terms energy: -99.437250 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -17.013 flat angles C4'-P-C4' energy: -21.850 flat angles P-C4'-P energy: -16.827 tors. eta vs tors. theta energy: -21.628 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: 4, replica: 5 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -194.197781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.197781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.197781 (E_RNA) where: Base-Base interactions energy: -113.032 where: short stacking energy: -67.587 Base-Backbone interact. energy: -0.150 local terms energy: -81.016730 where: bonds (distance) C4'-P energy: -17.776 bonds (distance) P-C4' energy: -22.169 flat angles C4'-P-C4' energy: -15.476 flat angles P-C4'-P energy: -11.201 tors. eta vs tors. theta energy: -14.395 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -197.371409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.371409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.394157 (E_RNA) where: Base-Base interactions energy: -106.262 where: short stacking energy: -68.301 Base-Backbone interact. energy: -0.022 local terms energy: -91.109397 where: bonds (distance) C4'-P energy: -17.476 bonds (distance) P-C4' energy: -24.296 flat angles C4'-P-C4' energy: -16.513 flat angles P-C4'-P energy: -10.894 tors. eta vs tors. theta energy: -21.930 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: 6 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -177.715766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.715766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.715766 (E_RNA) where: Base-Base interactions energy: -95.377 where: short stacking energy: -66.824 Base-Backbone interact. energy: 2.971 local terms energy: -85.309745 where: bonds (distance) C4'-P energy: -20.559 bonds (distance) P-C4' energy: -21.908 flat angles C4'-P-C4' energy: -15.154 flat angles P-C4'-P energy: -11.410 tors. eta vs tors. theta energy: -16.280 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: 7, replica: 1 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -153.599015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.599015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.599015 (E_RNA) where: Base-Base interactions energy: -81.979 where: short stacking energy: -38.303 Base-Backbone interact. energy: 0.368 local terms energy: -71.987848 where: bonds (distance) C4'-P energy: -16.868 bonds (distance) P-C4' energy: -17.641 flat angles C4'-P-C4' energy: -18.961 flat angles P-C4'-P energy: -9.635 tors. eta vs tors. theta energy: -8.883 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. 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: -172.669141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.669141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.669141 (E_RNA) where: Base-Base interactions energy: -96.039 where: short stacking energy: -49.225 Base-Backbone interact. energy: -0.725 local terms energy: -75.905148 where: bonds (distance) C4'-P energy: -17.390 bonds (distance) P-C4' energy: -17.477 flat angles C4'-P-C4' energy: -21.147 flat angles P-C4'-P energy: -11.657 tors. eta vs tors. theta energy: -8.234 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: 9, replica: 10 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -152.575047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.575047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.575047 (E_RNA) where: Base-Base interactions energy: -75.811 where: short stacking energy: -48.132 Base-Backbone interact. energy: -0.096 local terms energy: -76.667964 where: bonds (distance) C4'-P energy: -19.660 bonds (distance) P-C4' energy: -19.524 flat angles C4'-P-C4' energy: -14.929 flat angles P-C4'-P energy: -16.137 tors. eta vs tors. theta energy: -6.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -151.101320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.101320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.138813 (E_RNA) where: Base-Base interactions energy: -81.546 where: short stacking energy: -51.385 Base-Backbone interact. energy: -0.030 local terms energy: -69.562009 where: bonds (distance) C4'-P energy: -14.393 bonds (distance) P-C4' energy: -14.407 flat angles C4'-P-C4' energy: -15.983 flat angles P-C4'-P energy: -14.299 tors. eta vs tors. theta energy: -10.481 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: 8 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -234.301062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.301062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.301062 (E_RNA) where: Base-Base interactions energy: -134.013 where: short stacking energy: -83.274 Base-Backbone interact. energy: -0.272 local terms energy: -100.016582 where: bonds (distance) C4'-P energy: -17.485 bonds (distance) P-C4' energy: -21.539 flat angles C4'-P-C4' energy: -21.622 flat angles P-C4'-P energy: -19.334 tors. eta vs tors. theta energy: -20.037 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: 2, replica: 2 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -217.918446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.918446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.918446 (E_RNA) where: Base-Base interactions energy: -116.613 where: short stacking energy: -75.385 Base-Backbone interact. energy: -0.168 local terms energy: -101.137984 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -20.003 flat angles C4'-P-C4' energy: -22.609 flat angles P-C4'-P energy: -14.654 tors. eta vs tors. theta energy: -21.920 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: 9 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -206.858203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.858203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.858203 (E_RNA) where: Base-Base interactions energy: -114.388 where: short stacking energy: -75.024 Base-Backbone interact. energy: -0.021 local terms energy: -92.449461 where: bonds (distance) C4'-P energy: -18.174 bonds (distance) P-C4' energy: -16.633 flat angles C4'-P-C4' energy: -18.715 flat angles P-C4'-P energy: -16.899 tors. eta vs tors. theta energy: -22.029 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: 4, replica: 7 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -186.455468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.455468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.653341 (E_RNA) where: Base-Base interactions energy: -98.888 where: short stacking energy: -60.082 Base-Backbone interact. energy: -0.122 local terms energy: -87.642843 where: bonds (distance) C4'-P energy: -14.702 bonds (distance) P-C4' energy: -21.585 flat angles C4'-P-C4' energy: -20.737 flat angles P-C4'-P energy: -11.353 tors. eta vs tors. theta energy: -19.266 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: 5, replica: 5 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -176.841242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.841242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.061115 (E_RNA) where: Base-Base interactions energy: -97.131 where: short stacking energy: -62.867 Base-Backbone interact. energy: -0.176 local terms energy: -79.754746 where: bonds (distance) C4'-P energy: -16.198 bonds (distance) P-C4' energy: -18.135 flat angles C4'-P-C4' energy: -15.900 flat angles P-C4'-P energy: -17.875 tors. eta vs tors. theta energy: -11.646 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: 6, replica: 6 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -173.032942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.032942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.032942 (E_RNA) where: Base-Base interactions energy: -95.450 where: short stacking energy: -53.943 Base-Backbone interact. energy: 0.391 local terms energy: -77.973214 where: bonds (distance) C4'-P energy: -20.746 bonds (distance) P-C4' energy: -13.231 flat angles C4'-P-C4' energy: -17.973 flat angles P-C4'-P energy: -14.426 tors. eta vs tors. theta energy: -11.596 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: 7, replica: 1 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -156.163985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.163985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.192568 (E_RNA) where: Base-Base interactions energy: -76.539 where: short stacking energy: -45.299 Base-Backbone interact. energy: 0.563 local terms energy: -80.216964 where: bonds (distance) C4'-P energy: -21.617 bonds (distance) P-C4' energy: -20.506 flat angles C4'-P-C4' energy: -13.984 flat angles P-C4'-P energy: -16.481 tors. eta vs tors. theta energy: -7.628 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: 10 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -167.729576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.729576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.740315 (E_RNA) where: Base-Base interactions energy: -97.289 where: short stacking energy: -58.345 Base-Backbone interact. energy: -0.365 local terms energy: -70.086280 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -21.421 flat angles C4'-P-C4' energy: -9.138 flat angles P-C4'-P energy: -5.973 tors. eta vs tors. theta energy: -13.037 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: 3 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -142.544725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.544725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.544725 (E_RNA) where: Base-Base interactions energy: -75.803 where: short stacking energy: -39.775 Base-Backbone interact. energy: -0.213 local terms energy: -66.528825 where: bonds (distance) C4'-P energy: -20.106 bonds (distance) P-C4' energy: -16.370 flat angles C4'-P-C4' energy: -14.745 flat angles P-C4'-P energy: -8.528 tors. eta vs tors. theta energy: -6.780 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: 10, replica: 4 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -135.028183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.028183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.208025 (E_RNA) where: Base-Base interactions energy: -64.509 where: short stacking energy: -36.463 Base-Backbone interact. energy: 1.487 local terms energy: -72.186148 where: bonds (distance) C4'-P energy: -16.385 bonds (distance) P-C4' energy: -17.831 flat angles C4'-P-C4' energy: -17.902 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -2.019 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: 1, replica: 8 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -241.408121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.408121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.408121 (E_RNA) where: Base-Base interactions energy: -134.702 where: short stacking energy: -92.100 Base-Backbone interact. energy: -0.003 local terms energy: -106.702223 where: bonds (distance) C4'-P energy: -21.651 bonds (distance) P-C4' energy: -19.952 flat angles C4'-P-C4' energy: -20.531 flat angles P-C4'-P energy: -16.330 tors. eta vs tors. theta energy: -28.239 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: 2, replica: 2 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -204.045245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.045245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.075717 (E_RNA) where: Base-Base interactions energy: -113.308 where: short stacking energy: -67.247 Base-Backbone interact. energy: -0.230 local terms energy: -90.538065 where: bonds (distance) C4'-P energy: -18.521 bonds (distance) P-C4' energy: -18.415 flat angles C4'-P-C4' energy: -20.367 flat angles P-C4'-P energy: -14.357 tors. eta vs tors. theta energy: -18.879 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: 58 Temperature: 1.000000 Total energy: -223.263939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.263939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.295288 (E_RNA) where: Base-Base interactions energy: -127.671 where: short stacking energy: -81.805 Base-Backbone interact. energy: -0.026 local terms energy: -95.598009 where: bonds (distance) C4'-P energy: -17.790 bonds (distance) P-C4' energy: -22.325 flat angles C4'-P-C4' energy: -16.880 flat angles P-C4'-P energy: -11.991 tors. eta vs tors. theta energy: -26.613 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: 7 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -198.275858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.275858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.505117 (E_RNA) where: Base-Base interactions energy: -108.914 where: short stacking energy: -65.184 Base-Backbone interact. energy: -0.079 local terms energy: -89.512704 where: bonds (distance) C4'-P energy: -20.478 bonds (distance) P-C4' energy: -20.373 flat angles C4'-P-C4' energy: -19.356 flat angles P-C4'-P energy: -13.307 tors. eta vs tors. theta energy: -15.998 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: 5, replica: 5 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -202.236029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.236029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.242159 (E_RNA) where: Base-Base interactions energy: -116.010 where: short stacking energy: -74.112 Base-Backbone interact. energy: -0.703 local terms energy: -85.528941 where: bonds (distance) C4'-P energy: -17.399 bonds (distance) P-C4' energy: -19.636 flat angles C4'-P-C4' energy: -15.757 flat angles P-C4'-P energy: -11.114 tors. eta vs tors. theta energy: -21.622 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: 6 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -153.895649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.895649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.895649 (E_RNA) where: Base-Base interactions energy: -74.628 where: short stacking energy: -54.823 Base-Backbone interact. energy: -0.524 local terms energy: -78.743410 where: bonds (distance) C4'-P energy: -17.801 bonds (distance) P-C4' energy: -17.936 flat angles C4'-P-C4' energy: -19.296 flat angles P-C4'-P energy: -14.501 tors. eta vs tors. theta energy: -9.211 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: 7, replica: 10 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -167.442126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.442126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.536722 (E_RNA) where: Base-Base interactions energy: -90.345 where: short stacking energy: -55.127 Base-Backbone interact. energy: -0.548 local terms energy: -76.643436 where: bonds (distance) C4'-P energy: -16.317 bonds (distance) P-C4' energy: -14.046 flat angles C4'-P-C4' energy: -17.043 flat angles P-C4'-P energy: -12.580 tors. eta vs tors. theta energy: -16.658 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: 1 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -153.327116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.327116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.327116 (E_RNA) where: Base-Base interactions energy: -78.545 where: short stacking energy: -45.047 Base-Backbone interact. energy: 0.749 local terms energy: -75.531042 where: bonds (distance) C4'-P energy: -19.395 bonds (distance) P-C4' energy: -21.888 flat angles C4'-P-C4' energy: -18.638 flat angles P-C4'-P energy: -5.403 tors. eta vs tors. theta energy: -10.207 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: 9, replica: 4 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -156.074162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.074162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.106808 (E_RNA) where: Base-Base interactions energy: -87.303 where: short stacking energy: -49.641 Base-Backbone interact. energy: -0.217 local terms energy: -68.586805 where: bonds (distance) C4'-P energy: -9.432 bonds (distance) P-C4' energy: -18.433 flat angles C4'-P-C4' energy: -18.955 flat angles P-C4'-P energy: -10.258 tors. eta vs tors. theta energy: -11.508 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: 58 Temperature: 1.350000 Total energy: -153.122786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.122786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.127962 (E_RNA) where: Base-Base interactions energy: -76.287 where: short stacking energy: -41.316 Base-Backbone interact. energy: -0.400 local terms energy: -76.440902 where: bonds (distance) C4'-P energy: -19.838 bonds (distance) P-C4' energy: -20.897 flat angles C4'-P-C4' energy: -19.083 flat angles P-C4'-P energy: -8.786 tors. eta vs tors. theta energy: -7.837 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: 59 Temperature: 0.900000 Total energy: -249.169888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.169888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.184581 (E_RNA) where: Base-Base interactions energy: -138.981 where: short stacking energy: -92.510 Base-Backbone interact. energy: -0.006 local terms energy: -110.197592 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -20.097 flat angles C4'-P-C4' energy: -21.546 flat angles P-C4'-P energy: -15.784 tors. eta vs tors. theta energy: -27.957 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: 9 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -232.506258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.506258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.510752 (E_RNA) where: Base-Base interactions energy: -128.144 where: short stacking energy: -79.697 Base-Backbone interact. energy: -0.943 local terms energy: -103.422830 where: bonds (distance) C4'-P energy: -20.677 bonds (distance) P-C4' energy: -25.974 flat angles C4'-P-C4' energy: -18.994 flat angles P-C4'-P energy: -15.448 tors. eta vs tors. theta energy: -22.330 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: 2 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -198.629460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.629460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.629460 (E_RNA) where: Base-Base interactions energy: -117.890 where: short stacking energy: -65.598 Base-Backbone interact. energy: -0.338 local terms energy: -80.401569 where: bonds (distance) C4'-P energy: -16.426 bonds (distance) P-C4' energy: -17.411 flat angles C4'-P-C4' energy: -20.191 flat angles P-C4'-P energy: -12.132 tors. eta vs tors. theta energy: -14.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -194.460295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.460295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.588270 (E_RNA) where: Base-Base interactions energy: -109.341 where: short stacking energy: -60.744 Base-Backbone interact. energy: -0.112 local terms energy: -85.134519 where: bonds (distance) C4'-P energy: -16.885 bonds (distance) P-C4' energy: -23.473 flat angles C4'-P-C4' energy: -17.957 flat angles P-C4'-P energy: -10.501 tors. eta vs tors. theta energy: -16.318 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: 7 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -192.529866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.529866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.530686 (E_RNA) where: Base-Base interactions energy: -104.146 where: short stacking energy: -60.788 Base-Backbone interact. energy: -0.352 local terms energy: -88.032565 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -19.561 flat angles P-C4'-P energy: -11.523 tors. eta vs tors. theta energy: -13.471 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: 59 Temperature: 1.150000 Total energy: -156.666995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.666995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.666995 (E_RNA) where: Base-Base interactions energy: -77.847 where: short stacking energy: -52.590 Base-Backbone interact. energy: -0.202 local terms energy: -78.617974 where: bonds (distance) C4'-P energy: -19.303 bonds (distance) P-C4' energy: -20.711 flat angles C4'-P-C4' energy: -18.527 flat angles P-C4'-P energy: -12.279 tors. eta vs tors. theta energy: -7.799 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: 7, replica: 6 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -171.082131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.082131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.082131 (E_RNA) where: Base-Base interactions energy: -99.805 where: short stacking energy: -52.166 Base-Backbone interact. energy: -0.159 local terms energy: -71.118066 where: bonds (distance) C4'-P energy: -16.331 bonds (distance) P-C4' energy: -20.743 flat angles C4'-P-C4' energy: -15.851 flat angles P-C4'-P energy: -6.826 tors. eta vs tors. theta energy: -11.366 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: 8, replica: 4 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -154.201287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.201287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.201287 (E_RNA) where: Base-Base interactions energy: -86.277 where: short stacking energy: -56.896 Base-Backbone interact. energy: -0.209 local terms energy: -67.715099 where: bonds (distance) C4'-P energy: -15.162 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -15.527 flat angles P-C4'-P energy: -10.707 tors. eta vs tors. theta energy: -7.035 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: 9, replica: 1 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -134.246193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.246193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.246193 (E_RNA) where: Base-Base interactions energy: -66.849 where: short stacking energy: -35.302 Base-Backbone interact. energy: -0.145 local terms energy: -67.252313 where: bonds (distance) C4'-P energy: -16.853 bonds (distance) P-C4' energy: -16.844 flat angles C4'-P-C4' energy: -15.933 flat angles P-C4'-P energy: -13.615 tors. eta vs tors. theta energy: -4.007 Dist. restrs. and SS energy: -0.000 (S_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: 59 Temperature: 1.350000 Total energy: -146.670257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.670257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.670257 (E_RNA) where: Base-Base interactions energy: -79.022 where: short stacking energy: -50.079 Base-Backbone interact. energy: -0.230 local terms energy: -67.417915 where: bonds (distance) C4'-P energy: -13.028 bonds (distance) P-C4' energy: -18.286 flat angles C4'-P-C4' energy: -18.694 flat angles P-C4'-P energy: -9.018 tors. eta vs tors. theta energy: -8.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -230.076141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.076141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.322731 (E_RNA) where: Base-Base interactions energy: -133.618 where: short stacking energy: -78.567 Base-Backbone interact. energy: -0.187 local terms energy: -96.517369 where: bonds (distance) C4'-P energy: -16.472 bonds (distance) P-C4' energy: -22.422 flat angles C4'-P-C4' energy: -23.795 flat angles P-C4'-P energy: -13.825 tors. eta vs tors. theta energy: -20.004 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -243.019140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.019140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.054914 (E_RNA) where: Base-Base interactions energy: -145.475 where: short stacking energy: -96.003 Base-Backbone interact. energy: -0.013 local terms energy: -97.567574 where: bonds (distance) C4'-P energy: -18.597 bonds (distance) P-C4' energy: -18.307 flat angles C4'-P-C4' energy: -20.337 flat angles P-C4'-P energy: -14.429 tors. eta vs tors. theta energy: -25.897 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: 5 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -213.745432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.745432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.750589 (E_RNA) where: Base-Base interactions energy: -114.210 where: short stacking energy: -71.633 Base-Backbone interact. energy: -0.075 local terms energy: -99.465836 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -20.742 flat angles C4'-P-C4' energy: -20.654 flat angles P-C4'-P energy: -12.974 tors. eta vs tors. theta energy: -21.720 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: 2 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -203.241868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.241868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.328516 (E_RNA) where: Base-Base interactions energy: -112.068 where: short stacking energy: -71.977 Base-Backbone interact. energy: -0.224 local terms energy: -91.036436 where: bonds (distance) C4'-P energy: -17.145 bonds (distance) P-C4' energy: -18.284 flat angles C4'-P-C4' energy: -21.267 flat angles P-C4'-P energy: -13.448 tors. eta vs tors. theta energy: -20.892 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: 5, replica: 7 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -187.841222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.841222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.844124 (E_RNA) where: Base-Base interactions energy: -101.637 where: short stacking energy: -70.307 Base-Backbone interact. energy: -0.423 local terms energy: -85.784250 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -19.422 flat angles C4'-P-C4' energy: -14.657 flat angles P-C4'-P energy: -13.187 tors. eta vs tors. theta energy: -16.183 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: 60 Temperature: 1.150000 Total energy: -171.116460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.116460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.193780 (E_RNA) where: Base-Base interactions energy: -94.160 where: short stacking energy: -55.276 Base-Backbone interact. energy: 0.580 local terms energy: -77.613980 where: bonds (distance) C4'-P energy: -21.419 bonds (distance) P-C4' energy: -18.059 flat angles C4'-P-C4' energy: -20.630 flat angles P-C4'-P energy: -6.715 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: 7, replica: 4 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -145.943901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.943901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.983260 (E_RNA) where: Base-Base interactions energy: -75.935 where: short stacking energy: -42.602 Base-Backbone interact. energy: -0.189 local terms energy: -69.858671 where: bonds (distance) C4'-P energy: -10.092 bonds (distance) P-C4' energy: -18.714 flat angles C4'-P-C4' energy: -21.845 flat angles P-C4'-P energy: -9.293 tors. eta vs tors. theta energy: -9.914 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: 6 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -148.305903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.305903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.371556 (E_RNA) where: Base-Base interactions energy: -77.193 where: short stacking energy: -41.435 Base-Backbone interact. energy: -0.414 local terms energy: -70.764550 where: bonds (distance) C4'-P energy: -18.549 bonds (distance) P-C4' energy: -15.487 flat angles C4'-P-C4' energy: -17.497 flat angles P-C4'-P energy: -11.359 tors. eta vs tors. theta energy: -7.873 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: 9, replica: 3 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -153.575463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.575463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.583098 (E_RNA) where: Base-Base interactions energy: -80.391 where: short stacking energy: -48.627 Base-Backbone interact. energy: 0.202 local terms energy: -73.393517 where: bonds (distance) C4'-P energy: -18.777 bonds (distance) P-C4' energy: -19.911 flat angles C4'-P-C4' energy: -14.610 flat angles P-C4'-P energy: -11.719 tors. eta vs tors. theta energy: -8.377 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: 1 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -119.252323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.252323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.322848 (E_RNA) where: Base-Base interactions energy: -58.218 where: short stacking energy: -28.370 Base-Backbone interact. energy: -0.461 local terms energy: -60.644060 where: bonds (distance) C4'-P energy: -13.469 bonds (distance) P-C4' energy: -17.786 flat angles C4'-P-C4' energy: -15.771 flat angles P-C4'-P energy: -12.136 tors. eta vs tors. theta energy: -1.481 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: 9 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -228.894514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.894514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.974168 (E_RNA) where: Base-Base interactions energy: -128.018 where: short stacking energy: -85.335 Base-Backbone interact. energy: -0.814 local terms energy: -100.142848 where: bonds (distance) C4'-P energy: -20.976 bonds (distance) P-C4' energy: -18.552 flat angles C4'-P-C4' energy: -24.457 flat angles P-C4'-P energy: -14.892 tors. eta vs tors. theta energy: -21.266 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: 8 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -222.603572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.603572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.641375 (E_RNA) where: Base-Base interactions energy: -130.063 where: short stacking energy: -89.356 Base-Backbone interact. energy: -0.006 local terms energy: -92.572274 where: bonds (distance) C4'-P energy: -20.968 bonds (distance) P-C4' energy: -20.929 flat angles C4'-P-C4' energy: -19.398 flat angles P-C4'-P energy: -4.569 tors. eta vs tors. theta energy: -26.708 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: 5 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -233.950910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.950910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.950910 (E_RNA) where: Base-Base interactions energy: -132.125 where: short stacking energy: -81.641 Base-Backbone interact. energy: 0.005 local terms energy: -101.830716 where: bonds (distance) C4'-P energy: -22.046 bonds (distance) P-C4' energy: -21.293 flat angles C4'-P-C4' energy: -20.254 flat angles P-C4'-P energy: -16.419 tors. eta vs tors. theta energy: -21.817 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: 4, replica: 7 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -187.300633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.300633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.300633 (E_RNA) where: Base-Base interactions energy: -107.682 where: short stacking energy: -57.136 Base-Backbone interact. energy: -0.689 local terms energy: -78.929592 where: bonds (distance) C4'-P energy: -15.848 bonds (distance) P-C4' energy: -18.897 flat angles C4'-P-C4' energy: -24.011 flat angles P-C4'-P energy: -10.482 tors. eta vs tors. theta energy: -9.691 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -206.671987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.671987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.718510 (E_RNA) where: Base-Base interactions energy: -120.439 where: short stacking energy: -69.432 Base-Backbone interact. energy: -0.194 local terms energy: -86.085736 where: bonds (distance) C4'-P energy: -13.429 bonds (distance) P-C4' energy: -20.993 flat angles C4'-P-C4' energy: -19.379 flat angles P-C4'-P energy: -9.147 tors. eta vs tors. theta energy: -23.137 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: 10 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -172.125436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.125436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.162166 (E_RNA) where: Base-Base interactions energy: -92.914 where: short stacking energy: -61.626 Base-Backbone interact. energy: -0.205 local terms energy: -79.043263 where: bonds (distance) C4'-P energy: -19.416 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -19.136 flat angles P-C4'-P energy: -6.940 tors. eta vs tors. theta energy: -12.231 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: 4 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -187.136596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.136596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.186857 (E_RNA) where: Base-Base interactions energy: -100.798 where: short stacking energy: -69.800 Base-Backbone interact. energy: -0.278 local terms energy: -86.111356 where: bonds (distance) C4'-P energy: -19.667 bonds (distance) P-C4' energy: -18.425 flat angles C4'-P-C4' energy: -19.430 flat angles P-C4'-P energy: -10.531 tors. eta vs tors. theta energy: -18.059 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: 61 Temperature: 1.250000 Total energy: -151.765578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.765578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.766908 (E_RNA) where: Base-Base interactions energy: -79.103 where: short stacking energy: -44.832 Base-Backbone interact. energy: -0.180 local terms energy: -72.484025 where: bonds (distance) C4'-P energy: -15.709 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -18.925 flat angles P-C4'-P energy: -10.908 tors. eta vs tors. theta energy: -3.180 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: 6 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -142.010563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.010563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.062205 (E_RNA) where: Base-Base interactions energy: -65.721 where: short stacking energy: -38.248 Base-Backbone interact. energy: -0.200 local terms energy: -76.141468 where: bonds (distance) C4'-P energy: -16.124 bonds (distance) P-C4' energy: -20.662 flat angles C4'-P-C4' energy: -20.019 flat angles P-C4'-P energy: -13.146 tors. eta vs tors. theta energy: -6.190 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: 10, replica: 1 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -138.151950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.151950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.157892 (E_RNA) where: Base-Base interactions energy: -67.862 where: short stacking energy: -41.703 Base-Backbone interact. energy: -0.261 local terms energy: -70.034859 where: bonds (distance) C4'-P energy: -18.790 bonds (distance) P-C4' energy: -17.005 flat angles C4'-P-C4' energy: -16.767 flat angles P-C4'-P energy: -12.056 tors. eta vs tors. theta energy: -5.416 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: 9 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -226.789590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.789590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.851727 (E_RNA) where: Base-Base interactions energy: -124.306 where: short stacking energy: -82.420 Base-Backbone interact. energy: -0.060 local terms energy: -102.485084 where: bonds (distance) C4'-P energy: -23.886 bonds (distance) P-C4' energy: -20.082 flat angles C4'-P-C4' energy: -20.740 flat angles P-C4'-P energy: -15.050 tors. eta vs tors. theta energy: -22.727 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: 8 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -212.427375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.427375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.430973 (E_RNA) where: Base-Base interactions energy: -121.336 where: short stacking energy: -83.482 Base-Backbone interact. energy: -0.037 local terms energy: -91.057344 where: bonds (distance) C4'-P energy: -20.487 bonds (distance) P-C4' energy: -22.103 flat angles C4'-P-C4' energy: -20.946 flat angles P-C4'-P energy: -5.779 tors. eta vs tors. theta energy: -21.743 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: 62 Temperature: 1.000000 Total energy: -202.312345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.312345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.317939 (E_RNA) where: Base-Base interactions energy: -115.227 where: short stacking energy: -76.611 Base-Backbone interact. energy: -0.068 local terms energy: -87.022647 where: bonds (distance) C4'-P energy: -16.939 bonds (distance) P-C4' energy: -22.113 flat angles C4'-P-C4' energy: -18.813 flat angles P-C4'-P energy: -14.254 tors. eta vs tors. theta energy: -14.903 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: 5 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -204.235176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.235176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.261660 (E_RNA) where: Base-Base interactions energy: -114.867 where: short stacking energy: -67.888 Base-Backbone interact. energy: 0.723 local terms energy: -90.117967 where: bonds (distance) C4'-P energy: -21.795 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -20.409 flat angles P-C4'-P energy: -11.430 tors. eta vs tors. theta energy: -13.243 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: 10 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -184.066305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.066305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.075844 (E_RNA) where: Base-Base interactions energy: -98.668 where: short stacking energy: -49.454 Base-Backbone interact. energy: -0.207 local terms energy: -85.200866 where: bonds (distance) C4'-P energy: -20.491 bonds (distance) P-C4' energy: -19.959 flat angles C4'-P-C4' energy: -17.953 flat angles P-C4'-P energy: -13.964 tors. eta vs tors. theta energy: -12.833 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: 2 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -196.374369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.374369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.386077 (E_RNA) where: Base-Base interactions energy: -110.849 where: short stacking energy: -68.872 Base-Backbone interact. energy: -0.244 local terms energy: -85.292708 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -19.322 flat angles C4'-P-C4' energy: -20.396 flat angles P-C4'-P energy: -7.747 tors. eta vs tors. theta energy: -15.749 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: 7, replica: 4 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -160.049889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.049889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.362552 (E_RNA) where: Base-Base interactions energy: -86.951 where: short stacking energy: -43.752 Base-Backbone interact. energy: -0.199 local terms energy: -73.212679 where: bonds (distance) C4'-P energy: -18.806 bonds (distance) P-C4' energy: -21.261 flat angles C4'-P-C4' energy: -12.159 flat angles P-C4'-P energy: -15.854 tors. eta vs tors. theta energy: -5.134 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -154.695580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.695580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.732217 (E_RNA) where: Base-Base interactions energy: -81.262 where: short stacking energy: -45.991 Base-Backbone interact. energy: -0.248 local terms energy: -73.223170 where: bonds (distance) C4'-P energy: -14.819 bonds (distance) P-C4' energy: -20.490 flat angles C4'-P-C4' energy: -17.049 flat angles P-C4'-P energy: -13.807 tors. eta vs tors. theta energy: -7.058 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: 62 Temperature: 1.300000 Total energy: -134.868925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.868925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.884280 (E_RNA) where: Base-Base interactions energy: -71.260 where: short stacking energy: -41.683 Base-Backbone interact. energy: 0.020 local terms energy: -63.643987 where: bonds (distance) C4'-P energy: -15.753 bonds (distance) P-C4' energy: -14.316 flat angles C4'-P-C4' energy: -18.046 flat angles P-C4'-P energy: -13.571 tors. eta vs tors. theta energy: -1.958 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: 6 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -131.315527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.315527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.183604 (E_RNA) where: Base-Base interactions energy: -58.838 where: short stacking energy: -41.457 Base-Backbone interact. energy: -0.298 local terms energy: -73.047334 where: bonds (distance) C4'-P energy: -18.006 bonds (distance) P-C4' energy: -20.573 flat angles C4'-P-C4' energy: -18.820 flat angles P-C4'-P energy: -10.933 tors. eta vs tors. theta energy: -4.715 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -220.203082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.203082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.206215 (E_RNA) where: Base-Base interactions energy: -121.700 where: short stacking energy: -91.121 Base-Backbone interact. energy: -0.182 local terms energy: -98.323714 where: bonds (distance) C4'-P energy: -18.884 bonds (distance) P-C4' energy: -19.831 flat angles C4'-P-C4' energy: -24.101 flat angles P-C4'-P energy: -14.198 tors. eta vs tors. theta energy: -21.310 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: 63 Temperature: 0.950000 Total energy: -228.769345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.769345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.791751 (E_RNA) where: Base-Base interactions energy: -122.889 where: short stacking energy: -81.623 Base-Backbone interact. energy: -0.059 local terms energy: -105.843603 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -18.927 flat angles C4'-P-C4' energy: -20.790 flat angles P-C4'-P energy: -16.307 tors. eta vs tors. theta energy: -26.045 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: 3, replica: 8 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -199.680431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.680431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.680431 (E_RNA) where: Base-Base interactions energy: -105.999 where: short stacking energy: -63.810 Base-Backbone interact. energy: 0.507 local terms energy: -94.188563 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -24.762 flat angles C4'-P-C4' energy: -21.039 flat angles P-C4'-P energy: -14.362 tors. eta vs tors. theta energy: -12.813 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: 4, replica: 10 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -193.334256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.334256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.334256 (E_RNA) where: Base-Base interactions energy: -102.496 where: short stacking energy: -59.652 Base-Backbone interact. energy: -0.416 local terms energy: -90.421815 where: bonds (distance) C4'-P energy: -18.273 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -20.048 flat angles P-C4'-P energy: -16.203 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: 5, replica: 5 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -176.204356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.204356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.231507 (E_RNA) where: Base-Base interactions energy: -100.978 where: short stacking energy: -62.625 Base-Backbone interact. energy: 2.363 local terms energy: -77.616823 where: bonds (distance) C4'-P energy: -16.034 bonds (distance) P-C4' energy: -19.733 flat angles C4'-P-C4' energy: -18.542 flat angles P-C4'-P energy: -9.458 tors. eta vs tors. theta energy: -13.850 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: 2 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -177.935138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.935138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.935138 (E_RNA) where: Base-Base interactions energy: -93.367 where: short stacking energy: -55.612 Base-Backbone interact. energy: 0.028 local terms energy: -84.596107 where: bonds (distance) C4'-P energy: -19.651 bonds (distance) P-C4' energy: -19.329 flat angles C4'-P-C4' energy: -20.029 flat angles P-C4'-P energy: -13.545 tors. eta vs tors. theta energy: -12.042 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: 63 Temperature: 1.200000 Total energy: -176.581893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.581893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.588282 (E_RNA) where: Base-Base interactions energy: -90.229 where: short stacking energy: -50.558 Base-Backbone interact. energy: -0.100 local terms energy: -86.259822 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -13.983 flat angles P-C4'-P energy: -15.247 tors. eta vs tors. theta energy: -12.037 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: 1 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -144.309926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.309926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.438518 (E_RNA) where: Base-Base interactions energy: -72.716 where: short stacking energy: -41.684 Base-Backbone interact. energy: -0.429 local terms energy: -71.293625 where: bonds (distance) C4'-P energy: -18.695 bonds (distance) P-C4' energy: -22.465 flat angles C4'-P-C4' energy: -13.692 flat angles P-C4'-P energy: -16.111 tors. eta vs tors. theta energy: -0.330 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: 3 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -137.412169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.412169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.420607 (E_RNA) where: Base-Base interactions energy: -75.317 where: short stacking energy: -42.477 Base-Backbone interact. energy: -0.312 local terms energy: -61.791676 where: bonds (distance) C4'-P energy: -15.914 bonds (distance) P-C4' energy: -17.052 flat angles C4'-P-C4' energy: -18.956 flat angles P-C4'-P energy: -6.176 tors. eta vs tors. theta energy: -3.694 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: 63 Temperature: 1.350000 Total energy: -136.010979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.010979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.010979 (E_RNA) where: Base-Base interactions energy: -78.840 where: short stacking energy: -44.261 Base-Backbone interact. energy: -0.188 local terms energy: -56.982858 where: bonds (distance) C4'-P energy: -18.583 bonds (distance) P-C4' energy: -21.196 flat angles C4'-P-C4' energy: -10.179 flat angles P-C4'-P energy: -4.640 tors. eta vs tors. theta energy: -2.385 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: 1, replica: 7 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -232.780275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.780275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.780275 (E_RNA) where: Base-Base interactions energy: -133.623 where: short stacking energy: -88.777 Base-Backbone interact. energy: -0.156 local terms energy: -99.001889 where: bonds (distance) C4'-P energy: -19.940 bonds (distance) P-C4' energy: -17.401 flat angles C4'-P-C4' energy: -20.688 flat angles P-C4'-P energy: -16.435 tors. eta vs tors. theta energy: -24.539 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: 2, replica: 9 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -217.819158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.819158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.830718 (E_RNA) where: Base-Base interactions energy: -119.697 where: short stacking energy: -74.330 Base-Backbone interact. energy: 0.530 local terms energy: -98.663070 where: bonds (distance) C4'-P energy: -18.981 bonds (distance) P-C4' energy: -21.662 flat angles C4'-P-C4' energy: -23.395 flat angles P-C4'-P energy: -13.549 tors. eta vs tors. theta energy: -21.077 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: 8 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -213.278130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.278130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.310563 (E_RNA) where: Base-Base interactions energy: -113.505 where: short stacking energy: -73.410 Base-Backbone interact. energy: -0.232 local terms energy: -99.573553 where: bonds (distance) C4'-P energy: -21.968 bonds (distance) P-C4' energy: -23.120 flat angles C4'-P-C4' energy: -21.295 flat angles P-C4'-P energy: -14.287 tors. eta vs tors. theta energy: -18.904 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: 64 Temperature: 1.050000 Total energy: -204.543930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.543930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.578965 (E_RNA) where: Base-Base interactions energy: -114.768 where: short stacking energy: -68.918 Base-Backbone interact. energy: 0.223 local terms energy: -90.034438 where: bonds (distance) C4'-P energy: -19.964 bonds (distance) P-C4' energy: -19.665 flat angles C4'-P-C4' energy: -21.145 flat angles P-C4'-P energy: -11.025 tors. eta vs tors. theta energy: -18.235 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: 5 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -184.530887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.530887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.530887 (E_RNA) where: Base-Base interactions energy: -91.849 where: short stacking energy: -62.472 Base-Backbone interact. energy: -0.039 local terms energy: -92.643358 where: bonds (distance) C4'-P energy: -18.259 bonds (distance) P-C4' energy: -20.678 flat angles C4'-P-C4' energy: -21.122 flat angles P-C4'-P energy: -15.782 tors. eta vs tors. theta energy: -16.802 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: 6, replica: 2 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -180.075255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.075255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.180557 (E_RNA) where: Base-Base interactions energy: -94.013 where: short stacking energy: -52.988 Base-Backbone interact. energy: -0.102 local terms energy: -86.064644 where: bonds (distance) C4'-P energy: -23.076 bonds (distance) P-C4' energy: -23.701 flat angles C4'-P-C4' energy: -18.049 flat angles P-C4'-P energy: -12.472 tors. eta vs tors. theta energy: -8.767 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: 7, replica: 4 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -154.142050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.142050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.495398 (E_RNA) where: Base-Base interactions energy: -81.437 where: short stacking energy: -46.983 Base-Backbone interact. energy: -0.686 local terms energy: -72.372762 where: bonds (distance) C4'-P energy: -13.502 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -17.880 flat angles P-C4'-P energy: -10.632 tors. eta vs tors. theta energy: -9.264 Dist. restrs. and SS energy: 0.353 (S_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: 64 Temperature: 1.250000 Total energy: -144.385017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.385017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.385017 (E_RNA) where: Base-Base interactions energy: -68.979 where: short stacking energy: -42.295 Base-Backbone interact. energy: -0.129 local terms energy: -75.277725 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -14.787 flat angles C4'-P-C4' energy: -15.308 flat angles P-C4'-P energy: -15.727 tors. eta vs tors. theta energy: -5.271 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: 9, replica: 6 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -136.889443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.889443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.889443 (E_RNA) where: Base-Base interactions energy: -70.642 where: short stacking energy: -41.443 Base-Backbone interact. energy: -0.168 local terms energy: -66.079454 where: bonds (distance) C4'-P energy: -13.668 bonds (distance) P-C4' energy: -18.168 flat angles C4'-P-C4' energy: -17.366 flat angles P-C4'-P energy: -11.033 tors. eta vs tors. theta energy: -5.845 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: 10, replica: 3 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -145.799006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.799006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.799006 (E_RNA) where: Base-Base interactions energy: -76.486 where: short stacking energy: -46.456 Base-Backbone interact. energy: 0.972 local terms energy: -70.285182 where: bonds (distance) C4'-P energy: -21.327 bonds (distance) P-C4' energy: -16.892 flat angles C4'-P-C4' energy: -20.020 flat angles P-C4'-P energy: -6.525 tors. eta vs tors. theta energy: -5.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -232.357797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.357797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.362735 (E_RNA) where: Base-Base interactions energy: -128.606 where: short stacking energy: -84.547 Base-Backbone interact. energy: -0.600 local terms energy: -103.156667 where: bonds (distance) C4'-P energy: -20.334 bonds (distance) P-C4' energy: -20.062 flat angles C4'-P-C4' energy: -22.138 flat angles P-C4'-P energy: -15.738 tors. eta vs tors. theta energy: -24.884 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: 9 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -230.769986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.769986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.769986 (E_RNA) where: Base-Base interactions energy: -132.121 where: short stacking energy: -89.601 Base-Backbone interact. energy: -0.104 local terms energy: -98.544865 where: bonds (distance) C4'-P energy: -17.312 bonds (distance) P-C4' energy: -21.614 flat angles C4'-P-C4' energy: -20.860 flat angles P-C4'-P energy: -11.324 tors. eta vs tors. theta energy: -27.434 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: 3, replica: 8 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -217.411098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.411098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.459934 (E_RNA) where: Base-Base interactions energy: -119.322 where: short stacking energy: -73.712 Base-Backbone interact. energy: -0.133 local terms energy: -98.005564 where: bonds (distance) C4'-P energy: -17.203 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -22.594 flat angles P-C4'-P energy: -12.112 tors. eta vs tors. theta energy: -20.101 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: 5 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -188.947668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.947668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.947668 (E_RNA) where: Base-Base interactions energy: -103.408 where: short stacking energy: -69.447 Base-Backbone interact. energy: -0.105 local terms energy: -85.434627 where: bonds (distance) C4'-P energy: -19.192 bonds (distance) P-C4' energy: -20.035 flat angles C4'-P-C4' energy: -22.130 flat angles P-C4'-P energy: -9.366 tors. eta vs tors. theta energy: -14.712 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: 5, replica: 10 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -162.359787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.359787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.433477 (E_RNA) where: Base-Base interactions energy: -89.890 where: short stacking energy: -46.015 Base-Backbone interact. energy: -0.146 local terms energy: -72.398018 where: bonds (distance) C4'-P energy: -20.086 bonds (distance) P-C4' energy: -17.567 flat angles C4'-P-C4' energy: -17.531 flat angles P-C4'-P energy: -7.488 tors. eta vs tors. theta energy: -9.725 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: 2 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -164.456625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.456625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.498181 (E_RNA) where: Base-Base interactions energy: -82.381 where: short stacking energy: -45.264 Base-Backbone interact. energy: -0.151 local terms energy: -81.965880 where: bonds (distance) C4'-P energy: -18.451 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -17.711 flat angles P-C4'-P energy: -12.502 tors. eta vs tors. theta energy: -10.967 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: 7, replica: 4 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -151.425801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.425801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.557254 (E_RNA) where: Base-Base interactions energy: -86.488 where: short stacking energy: -52.627 Base-Backbone interact. energy: -0.301 local terms energy: -64.768702 where: bonds (distance) C4'-P energy: -11.852 bonds (distance) P-C4' energy: -20.803 flat angles C4'-P-C4' energy: -17.733 flat angles P-C4'-P energy: -1.845 tors. eta vs tors. theta energy: -12.535 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: 65 Temperature: 1.250000 Total energy: -155.002835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.002835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.077738 (E_RNA) where: Base-Base interactions energy: -87.388 where: short stacking energy: -43.624 Base-Backbone interact. energy: -0.194 local terms energy: -67.495694 where: bonds (distance) C4'-P energy: -16.382 bonds (distance) P-C4' energy: -20.208 flat angles C4'-P-C4' energy: -13.065 flat angles P-C4'-P energy: -14.405 tors. eta vs tors. theta energy: -3.436 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: 65 Temperature: 1.300000 Total energy: -147.017317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.017317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.017317 (E_RNA) where: Base-Base interactions energy: -78.988 where: short stacking energy: -33.633 Base-Backbone interact. energy: -0.228 local terms energy: -67.801009 where: bonds (distance) C4'-P energy: -13.273 bonds (distance) P-C4' energy: -17.903 flat angles C4'-P-C4' energy: -17.473 flat angles P-C4'-P energy: -14.899 tors. eta vs tors. theta energy: -4.254 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: 10, replica: 3 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -132.554430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.554430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.632269 (E_RNA) where: Base-Base interactions energy: -69.472 where: short stacking energy: -39.760 Base-Backbone interact. energy: -0.504 local terms energy: -62.655704 where: bonds (distance) C4'-P energy: -13.847 bonds (distance) P-C4' energy: -25.104 flat angles C4'-P-C4' energy: -14.578 flat angles P-C4'-P energy: -7.099 tors. eta vs tors. theta energy: -2.028 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: 9 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -232.914292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.914292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.939089 (E_RNA) where: Base-Base interactions energy: -131.323 where: short stacking energy: -78.385 Base-Backbone interact. energy: 0.623 local terms energy: -102.239123 where: bonds (distance) C4'-P energy: -20.818 bonds (distance) P-C4' energy: -20.892 flat angles C4'-P-C4' energy: -23.728 flat angles P-C4'-P energy: -16.646 tors. eta vs tors. theta energy: -20.155 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: 7 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -213.832938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.832938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.861091 (E_RNA) where: Base-Base interactions energy: -111.624 where: short stacking energy: -74.487 Base-Backbone interact. energy: -0.258 local terms energy: -101.978599 where: bonds (distance) C4'-P energy: -21.725 bonds (distance) P-C4' energy: -22.556 flat angles C4'-P-C4' energy: -23.837 flat angles P-C4'-P energy: -11.973 tors. eta vs tors. theta energy: -21.887 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: 8 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -202.779835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.779835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.779835 (E_RNA) where: Base-Base interactions energy: -107.594 where: short stacking energy: -65.505 Base-Backbone interact. energy: 1.803 local terms energy: -96.988891 where: bonds (distance) C4'-P energy: -23.778 bonds (distance) P-C4' energy: -24.464 flat angles C4'-P-C4' energy: -18.148 flat angles P-C4'-P energy: -12.974 tors. eta vs tors. theta energy: -17.624 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: 4, replica: 5 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -201.797504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.797504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.816291 (E_RNA) where: Base-Base interactions energy: -109.811 where: short stacking energy: -71.209 Base-Backbone interact. energy: -0.007 local terms energy: -91.997898 where: bonds (distance) C4'-P energy: -14.261 bonds (distance) P-C4' energy: -21.574 flat angles C4'-P-C4' energy: -20.915 flat angles P-C4'-P energy: -12.995 tors. eta vs tors. theta energy: -22.253 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: 2 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -182.080003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.080003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.080003 (E_RNA) where: Base-Base interactions energy: -96.666 where: short stacking energy: -56.165 Base-Backbone interact. energy: 0.055 local terms energy: -85.469173 where: bonds (distance) C4'-P energy: -18.578 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -18.106 flat angles P-C4'-P energy: -17.645 tors. eta vs tors. theta energy: -12.729 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: 6, replica: 10 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -160.443510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.443510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.453981 (E_RNA) where: Base-Base interactions energy: -80.262 where: short stacking energy: -54.068 Base-Backbone interact. energy: -0.031 local terms energy: -80.161694 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -14.731 flat angles C4'-P-C4' energy: -18.086 flat angles P-C4'-P energy: -14.939 tors. eta vs tors. theta energy: -11.810 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: 66 Temperature: 1.200000 Total energy: -172.006327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.006327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.008900 (E_RNA) where: Base-Base interactions energy: -92.729 where: short stacking energy: -56.369 Base-Backbone interact. energy: 0.542 local terms energy: -79.821947 where: bonds (distance) C4'-P energy: -19.415 bonds (distance) P-C4' energy: -17.598 flat angles C4'-P-C4' energy: -17.431 flat angles P-C4'-P energy: -14.924 tors. eta vs tors. theta energy: -10.455 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: 4 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -153.849768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.849768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.086791 (E_RNA) where: Base-Base interactions energy: -81.274 where: short stacking energy: -45.683 Base-Backbone interact. energy: -1.241 local terms energy: -71.572078 where: bonds (distance) C4'-P energy: -14.161 bonds (distance) P-C4' energy: -19.761 flat angles C4'-P-C4' energy: -16.755 flat angles P-C4'-P energy: -11.813 tors. eta vs tors. theta energy: -9.082 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: 9, replica: 3 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -145.342248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.342248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.342248 (E_RNA) where: Base-Base interactions energy: -73.881 where: short stacking energy: -44.006 Base-Backbone interact. energy: -0.213 local terms energy: -71.248262 where: bonds (distance) C4'-P energy: -19.894 bonds (distance) P-C4' energy: -17.934 flat angles C4'-P-C4' energy: -14.022 flat angles P-C4'-P energy: -11.679 tors. eta vs tors. theta energy: -7.720 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: 10, replica: 1 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -140.256604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.256604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.376238 (E_RNA) where: Base-Base interactions energy: -88.427 where: short stacking energy: -46.556 Base-Backbone interact. energy: -0.401 local terms energy: -51.547912 where: bonds (distance) C4'-P energy: -14.173 bonds (distance) P-C4' energy: -19.653 flat angles C4'-P-C4' energy: -8.721 flat angles P-C4'-P energy: -2.823 tors. eta vs tors. theta energy: -6.177 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: 9 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -238.784400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.784400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.784400 (E_RNA) where: Base-Base interactions energy: -133.564 where: short stacking energy: -79.890 Base-Backbone interact. energy: -0.095 local terms energy: -105.125506 where: bonds (distance) C4'-P energy: -20.373 bonds (distance) P-C4' energy: -21.834 flat angles C4'-P-C4' energy: -20.544 flat angles P-C4'-P energy: -17.187 tors. eta vs tors. theta energy: -25.188 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: 2, replica: 7 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -211.049766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.049766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.167942 (E_RNA) where: Base-Base interactions energy: -115.589 where: short stacking energy: -71.637 Base-Backbone interact. energy: -0.272 local terms energy: -95.307167 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -21.183 flat angles C4'-P-C4' energy: -20.790 flat angles P-C4'-P energy: -14.640 tors. eta vs tors. theta energy: -16.971 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: 3, replica: 8 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -213.159961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.159961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.159961 (E_RNA) where: Base-Base interactions energy: -108.779 where: short stacking energy: -68.742 Base-Backbone interact. energy: -0.009 local terms energy: -104.372016 where: bonds (distance) C4'-P energy: -22.677 bonds (distance) P-C4' energy: -19.598 flat angles C4'-P-C4' energy: -21.324 flat angles P-C4'-P energy: -19.194 tors. eta vs tors. theta energy: -21.579 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: 5 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -197.839475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.839475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.931534 (E_RNA) where: Base-Base interactions energy: -107.993 where: short stacking energy: -76.187 Base-Backbone interact. energy: -0.075 local terms energy: -89.863305 where: bonds (distance) C4'-P energy: -20.760 bonds (distance) P-C4' energy: -20.544 flat angles C4'-P-C4' energy: -18.673 flat angles P-C4'-P energy: -17.175 tors. eta vs tors. theta energy: -12.712 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: 5, replica: 2 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -173.142186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.142186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.152123 (E_RNA) where: Base-Base interactions energy: -85.628 where: short stacking energy: -57.510 Base-Backbone interact. energy: -0.015 local terms energy: -87.509035 where: bonds (distance) C4'-P energy: -18.019 bonds (distance) P-C4' energy: -22.380 flat angles C4'-P-C4' energy: -20.072 flat angles P-C4'-P energy: -11.491 tors. eta vs tors. theta energy: -15.547 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: 6 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -188.127562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.127562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.151350 (E_RNA) where: Base-Base interactions energy: -95.745 where: short stacking energy: -51.855 Base-Backbone interact. energy: -0.100 local terms energy: -92.306941 where: bonds (distance) C4'-P energy: -21.163 bonds (distance) P-C4' energy: -20.957 flat angles C4'-P-C4' energy: -18.533 flat angles P-C4'-P energy: -16.094 tors. eta vs tors. theta energy: -15.560 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: 67 Temperature: 1.200000 Total energy: -165.024634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.024634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.163229 (E_RNA) where: Base-Base interactions energy: -76.724 where: short stacking energy: -47.734 Base-Backbone interact. energy: -0.145 local terms energy: -88.293889 where: bonds (distance) C4'-P energy: -21.257 bonds (distance) P-C4' energy: -20.697 flat angles C4'-P-C4' energy: -22.588 flat angles P-C4'-P energy: -18.638 tors. eta vs tors. theta energy: -5.113 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: 8, replica: 3 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -141.844249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.844249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.877018 (E_RNA) where: Base-Base interactions energy: -69.595 where: short stacking energy: -38.940 Base-Backbone interact. energy: -0.570 local terms energy: -71.711639 where: bonds (distance) C4'-P energy: -19.374 bonds (distance) P-C4' energy: -16.247 flat angles C4'-P-C4' energy: -18.689 flat angles P-C4'-P energy: -11.026 tors. eta vs tors. theta energy: -6.377 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: 4 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -151.756166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.756166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.037305 (E_RNA) where: Base-Base interactions energy: -74.030 where: short stacking energy: -49.453 Base-Backbone interact. energy: -0.325 local terms energy: -77.682076 where: bonds (distance) C4'-P energy: -19.834 bonds (distance) P-C4' energy: -23.045 flat angles C4'-P-C4' energy: -21.423 flat angles P-C4'-P energy: -9.830 tors. eta vs tors. theta energy: -3.550 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: 10, replica: 1 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -132.861030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.861030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.870007 (E_RNA) where: Base-Base interactions energy: -66.479 where: short stacking energy: -36.455 Base-Backbone interact. energy: 1.258 local terms energy: -67.649304 where: bonds (distance) C4'-P energy: -17.929 bonds (distance) P-C4' energy: -20.342 flat angles C4'-P-C4' energy: -13.083 flat angles P-C4'-P energy: -10.887 tors. eta vs tors. theta energy: -5.409 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: 68 Temperature: 0.900000 Total energy: -238.571488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.571488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.637104 (E_RNA) where: Base-Base interactions energy: -139.840 where: short stacking energy: -92.217 Base-Backbone interact. energy: 3.336 local terms energy: -102.133758 where: bonds (distance) C4'-P energy: -20.758 bonds (distance) P-C4' energy: -21.949 flat angles C4'-P-C4' energy: -23.839 flat angles P-C4'-P energy: -12.091 tors. eta vs tors. theta energy: -23.496 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: 2, replica: 7 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -216.136836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.136836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.136836 (E_RNA) where: Base-Base interactions energy: -115.638 where: short stacking energy: -78.397 Base-Backbone interact. energy: 1.512 local terms energy: -102.011034 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -17.127 flat angles C4'-P-C4' energy: -23.664 flat angles P-C4'-P energy: -17.426 tors. eta vs tors. theta energy: -23.083 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -202.706742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.706742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.706742 (E_RNA) where: Base-Base interactions energy: -117.124 where: short stacking energy: -71.818 Base-Backbone interact. energy: -0.230 local terms energy: -85.352764 where: bonds (distance) C4'-P energy: -19.274 bonds (distance) P-C4' energy: -15.727 flat angles C4'-P-C4' energy: -20.134 flat angles P-C4'-P energy: -14.919 tors. eta vs tors. theta energy: -15.300 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: 4, replica: 8 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -207.228037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.228037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.270537 (E_RNA) where: Base-Base interactions energy: -120.667 where: short stacking energy: -75.111 Base-Backbone interact. energy: -0.078 local terms energy: -86.525511 where: bonds (distance) C4'-P energy: -12.580 bonds (distance) P-C4' energy: -20.058 flat angles C4'-P-C4' energy: -23.988 flat angles P-C4'-P energy: -13.081 tors. eta vs tors. theta energy: -16.818 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: 68 Temperature: 1.100000 Total energy: -189.088177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.088177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.088177 (E_RNA) where: Base-Base interactions energy: -96.561 where: short stacking energy: -65.405 Base-Backbone interact. energy: -0.135 local terms energy: -92.391685 where: bonds (distance) C4'-P energy: -14.902 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -21.595 flat angles P-C4'-P energy: -15.016 tors. eta vs tors. theta energy: -17.928 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: 6, replica: 2 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -167.408415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.408415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.567172 (E_RNA) where: Base-Base interactions energy: -94.506 where: short stacking energy: -50.262 Base-Backbone interact. energy: -0.238 local terms energy: -72.823183 where: bonds (distance) C4'-P energy: -11.780 bonds (distance) P-C4' energy: -22.164 flat angles C4'-P-C4' energy: -14.582 flat angles P-C4'-P energy: -13.104 tors. eta vs tors. theta energy: -11.193 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: 7, replica: 10 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -160.102502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.102502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.102502 (E_RNA) where: Base-Base interactions energy: -88.395 where: short stacking energy: -50.804 Base-Backbone interact. energy: 0.045 local terms energy: -71.752281 where: bonds (distance) C4'-P energy: -21.598 bonds (distance) P-C4' energy: -19.034 flat angles C4'-P-C4' energy: -15.530 flat angles P-C4'-P energy: -8.765 tors. eta vs tors. theta energy: -6.825 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: 8, replica: 3 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -153.920879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.920879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.966431 (E_RNA) where: Base-Base interactions energy: -82.023 where: short stacking energy: -52.226 Base-Backbone interact. energy: -0.178 local terms energy: -71.766147 where: bonds (distance) C4'-P energy: -10.157 bonds (distance) P-C4' energy: -20.521 flat angles C4'-P-C4' energy: -17.541 flat angles P-C4'-P energy: -11.454 tors. eta vs tors. theta energy: -12.093 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: 68 Temperature: 1.300000 Total energy: -140.117128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.117128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.344047 (E_RNA) where: Base-Base interactions energy: -76.666 where: short stacking energy: -46.159 Base-Backbone interact. energy: -0.608 local terms energy: -63.070807 where: bonds (distance) C4'-P energy: -17.925 bonds (distance) P-C4' energy: -17.123 flat angles C4'-P-C4' energy: -15.534 flat angles P-C4'-P energy: -9.836 tors. eta vs tors. theta energy: -2.653 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) ================================== temp. level: 10, replica: 4 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -145.608011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.608011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.608011 (E_RNA) where: Base-Base interactions energy: -77.083 where: short stacking energy: -44.616 Base-Backbone interact. energy: -0.657 local terms energy: -67.867974 where: bonds (distance) C4'-P energy: -16.955 bonds (distance) P-C4' energy: -17.155 flat angles C4'-P-C4' energy: -12.387 flat angles P-C4'-P energy: -10.573 tors. eta vs tors. theta energy: -10.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -257.881675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.881675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.909616 (E_RNA) where: Base-Base interactions energy: -148.962 where: short stacking energy: -106.692 Base-Backbone interact. energy: 0.032 local terms energy: -108.979655 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -22.538 flat angles C4'-P-C4' energy: -17.591 flat angles P-C4'-P energy: -14.376 tors. eta vs tors. theta energy: -32.231 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: 69 Temperature: 0.950000 Total energy: -207.177268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.177268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.177268 (E_RNA) where: Base-Base interactions energy: -119.755 where: short stacking energy: -79.804 Base-Backbone interact. energy: -0.052 local terms energy: -87.370263 where: bonds (distance) C4'-P energy: -14.807 bonds (distance) P-C4' energy: -21.980 flat angles C4'-P-C4' energy: -18.907 flat angles P-C4'-P energy: -15.223 tors. eta vs tors. theta energy: -16.453 Dist. restrs. and SS energy: -0.000 (S_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: 69 Temperature: 1.000000 Total energy: -198.326229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.326229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.326873 (E_RNA) where: Base-Base interactions energy: -106.468 where: short stacking energy: -63.128 Base-Backbone interact. energy: -0.130 local terms energy: -91.728285 where: bonds (distance) C4'-P energy: -17.058 bonds (distance) P-C4' energy: -24.841 flat angles C4'-P-C4' energy: -22.063 flat angles P-C4'-P energy: -15.194 tors. eta vs tors. theta energy: -12.571 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: 8 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -196.211873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.211873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.211873 (E_RNA) where: Base-Base interactions energy: -106.624 where: short stacking energy: -69.991 Base-Backbone interact. energy: -0.168 local terms energy: -89.419948 where: bonds (distance) C4'-P energy: -17.644 bonds (distance) P-C4' energy: -22.773 flat angles C4'-P-C4' energy: -18.498 flat angles P-C4'-P energy: -10.520 tors. eta vs tors. theta energy: -19.985 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: 5, replica: 6 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -182.316672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.316672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.652458 (E_RNA) where: Base-Base interactions energy: -91.440 where: short stacking energy: -63.104 Base-Backbone interact. energy: -0.002 local terms energy: -91.210727 where: bonds (distance) C4'-P energy: -22.863 bonds (distance) P-C4' energy: -21.508 flat angles C4'-P-C4' energy: -18.659 flat angles P-C4'-P energy: -12.300 tors. eta vs tors. theta energy: -15.881 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: 6, replica: 2 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -168.778331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.778331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.864842 (E_RNA) where: Base-Base interactions energy: -83.995 where: short stacking energy: -49.177 Base-Backbone interact. energy: -0.067 local terms energy: -84.803019 where: bonds (distance) C4'-P energy: -17.548 bonds (distance) P-C4' energy: -20.110 flat angles C4'-P-C4' energy: -20.779 flat angles P-C4'-P energy: -15.087 tors. eta vs tors. theta energy: -11.279 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: 7, replica: 10 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -165.859738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.859738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.859738 (E_RNA) where: Base-Base interactions energy: -85.588 where: short stacking energy: -54.193 Base-Backbone interact. energy: -0.279 local terms energy: -79.992498 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -23.192 flat angles C4'-P-C4' energy: -15.347 flat angles P-C4'-P energy: -8.895 tors. eta vs tors. theta energy: -11.943 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: 8, replica: 3 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -152.230532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.230532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.230532 (E_RNA) where: Base-Base interactions energy: -75.504 where: short stacking energy: -37.408 Base-Backbone interact. energy: -0.490 local terms energy: -76.236276 where: bonds (distance) C4'-P energy: -21.258 bonds (distance) P-C4' energy: -18.485 flat angles C4'-P-C4' energy: -16.056 flat angles P-C4'-P energy: -14.219 tors. eta vs tors. theta energy: -6.218 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: 9, replica: 1 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -144.136808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.136808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.136808 (E_RNA) where: Base-Base interactions energy: -85.816 where: short stacking energy: -40.218 Base-Backbone interact. energy: 0.423 local terms energy: -58.744017 where: bonds (distance) C4'-P energy: -16.944 bonds (distance) P-C4' energy: -16.651 flat angles C4'-P-C4' energy: -17.532 flat angles P-C4'-P energy: -8.123 tors. eta vs tors. theta energy: 0.506 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: 10, replica: 4 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -132.285421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.285421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.337685 (E_RNA) where: Base-Base interactions energy: -56.440 where: short stacking energy: -33.127 Base-Backbone interact. energy: -0.210 local terms energy: -75.686866 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -20.160 flat angles C4'-P-C4' energy: -18.912 flat angles P-C4'-P energy: -12.949 tors. eta vs tors. theta energy: -2.681 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: 1, replica: 9 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -227.408203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.408203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.418599 (E_RNA) where: Base-Base interactions energy: -128.300 where: short stacking energy: -80.936 Base-Backbone interact. energy: -0.284 local terms energy: -98.834943 where: bonds (distance) C4'-P energy: -21.460 bonds (distance) P-C4' energy: -23.252 flat angles C4'-P-C4' energy: -20.425 flat angles P-C4'-P energy: -14.023 tors. eta vs tors. theta energy: -19.675 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: 70 Temperature: 0.950000 Total energy: -209.407824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.407824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.407824 (E_RNA) where: Base-Base interactions energy: -124.880 where: short stacking energy: -79.656 Base-Backbone interact. energy: -0.164 local terms energy: -84.363662 where: bonds (distance) C4'-P energy: -15.162 bonds (distance) P-C4' energy: -20.045 flat angles C4'-P-C4' energy: -20.042 flat angles P-C4'-P energy: -14.033 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: 3, replica: 8 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -210.162605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.162605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.178485 (E_RNA) where: Base-Base interactions energy: -118.813 where: short stacking energy: -81.268 Base-Backbone interact. energy: -0.110 local terms energy: -91.255972 where: bonds (distance) C4'-P energy: -16.724 bonds (distance) P-C4' energy: -19.202 flat angles C4'-P-C4' energy: -20.146 flat angles P-C4'-P energy: -14.429 tors. eta vs tors. theta energy: -20.754 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: 70 Temperature: 1.050000 Total energy: -217.301023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.301023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.347494 (E_RNA) where: Base-Base interactions energy: -126.621 where: short stacking energy: -77.758 Base-Backbone interact. energy: -0.124 local terms energy: -90.602244 where: bonds (distance) C4'-P energy: -12.879 bonds (distance) P-C4' energy: -21.140 flat angles C4'-P-C4' energy: -24.901 flat angles P-C4'-P energy: -12.410 tors. eta vs tors. theta energy: -19.272 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: 2 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -196.940198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.940198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.940198 (E_RNA) where: Base-Base interactions energy: -109.163 where: short stacking energy: -65.900 Base-Backbone interact. energy: -0.362 local terms energy: -87.415361 where: bonds (distance) C4'-P energy: -21.435 bonds (distance) P-C4' energy: -22.113 flat angles C4'-P-C4' energy: -21.468 flat angles P-C4'-P energy: -7.616 tors. eta vs tors. theta energy: -14.783 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: 6, replica: 6 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -174.676726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.676726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.713034 (E_RNA) where: Base-Base interactions energy: -81.855 where: short stacking energy: -47.154 Base-Backbone interact. energy: -0.178 local terms energy: -92.679391 where: bonds (distance) C4'-P energy: -17.863 bonds (distance) P-C4' energy: -22.848 flat angles C4'-P-C4' energy: -22.102 flat angles P-C4'-P energy: -18.546 tors. eta vs tors. theta energy: -11.320 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: 70 Temperature: 1.200000 Total energy: -167.921400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.921400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.967085 (E_RNA) where: Base-Base interactions energy: -97.301 where: short stacking energy: -53.034 Base-Backbone interact. energy: -0.158 local terms energy: -70.507578 where: bonds (distance) C4'-P energy: -17.716 bonds (distance) P-C4' energy: -19.918 flat angles C4'-P-C4' energy: -17.817 flat angles P-C4'-P energy: -9.288 tors. eta vs tors. theta energy: -5.768 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: 70 Temperature: 1.250000 Total energy: -139.183197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.183197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.186612 (E_RNA) where: Base-Base interactions energy: -68.420 where: short stacking energy: -40.452 Base-Backbone interact. energy: -1.125 local terms energy: -69.640909 where: bonds (distance) C4'-P energy: -14.601 bonds (distance) P-C4' energy: -19.904 flat angles C4'-P-C4' energy: -19.505 flat angles P-C4'-P energy: -10.394 tors. eta vs tors. theta energy: -5.237 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: 1 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -151.698760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.698760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.752686 (E_RNA) where: Base-Base interactions energy: -80.769 where: short stacking energy: -48.036 Base-Backbone interact. energy: 1.907 local terms energy: -72.890837 where: bonds (distance) C4'-P energy: -15.052 bonds (distance) P-C4' energy: -18.508 flat angles C4'-P-C4' energy: -21.598 flat angles P-C4'-P energy: -6.944 tors. eta vs tors. theta energy: -10.790 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: 4 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -137.247261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.247261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.464237 (E_RNA) where: Base-Base interactions energy: -53.438 where: short stacking energy: -32.715 Base-Backbone interact. energy: -0.468 local terms energy: -83.558141 where: bonds (distance) C4'-P energy: -15.747 bonds (distance) P-C4' energy: -22.077 flat angles C4'-P-C4' energy: -21.097 flat angles P-C4'-P energy: -15.041 tors. eta vs tors. theta energy: -9.596 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: 1, replica: 9 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -224.134946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.134946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.138362 (E_RNA) where: Base-Base interactions energy: -129.564 where: short stacking energy: -80.805 Base-Backbone interact. energy: -0.325 local terms energy: -94.249077 where: bonds (distance) C4'-P energy: -19.084 bonds (distance) P-C4' energy: -22.268 flat angles C4'-P-C4' energy: -18.418 flat angles P-C4'-P energy: -13.896 tors. eta vs tors. theta energy: -20.583 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: 8 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -226.478984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.478984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.609823 (E_RNA) where: Base-Base interactions energy: -129.632 where: short stacking energy: -80.241 Base-Backbone interact. energy: -0.166 local terms energy: -96.811768 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -19.754 flat angles C4'-P-C4' energy: -18.198 flat angles P-C4'-P energy: -17.288 tors. eta vs tors. theta energy: -18.906 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: 5 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -201.297582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.297582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.313260 (E_RNA) where: Base-Base interactions energy: -109.024 where: short stacking energy: -65.734 Base-Backbone interact. energy: -0.378 local terms energy: -91.911597 where: bonds (distance) C4'-P energy: -21.140 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -16.414 flat angles P-C4'-P energy: -15.937 tors. eta vs tors. theta energy: -15.822 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: 2 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -197.265374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.265374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.304395 (E_RNA) where: Base-Base interactions energy: -106.644 where: short stacking energy: -64.503 Base-Backbone interact. energy: -0.031 local terms energy: -90.630176 where: bonds (distance) C4'-P energy: -16.176 bonds (distance) P-C4' energy: -22.514 flat angles C4'-P-C4' energy: -17.887 flat angles P-C4'-P energy: -17.042 tors. eta vs tors. theta energy: -17.012 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: 7 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -187.188783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.188783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.188783 (E_RNA) where: Base-Base interactions energy: -103.278 where: short stacking energy: -60.426 Base-Backbone interact. energy: -0.153 local terms energy: -83.757089 where: bonds (distance) C4'-P energy: -21.399 bonds (distance) P-C4' energy: -21.510 flat angles C4'-P-C4' energy: -14.897 flat angles P-C4'-P energy: -12.890 tors. eta vs tors. theta energy: -13.061 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: 6, replica: 6 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -177.478792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.478792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.531985 (E_RNA) where: Base-Base interactions energy: -107.356 where: short stacking energy: -65.467 Base-Backbone interact. energy: -0.290 local terms energy: -69.885752 where: bonds (distance) C4'-P energy: -19.600 bonds (distance) P-C4' energy: -22.438 flat angles C4'-P-C4' energy: -17.590 flat angles P-C4'-P energy: -0.940 tors. eta vs tors. theta energy: -9.318 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: 3 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -156.504021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.504021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.505509 (E_RNA) where: Base-Base interactions energy: -82.203 where: short stacking energy: -48.907 Base-Backbone interact. energy: -0.383 local terms energy: -73.919111 where: bonds (distance) C4'-P energy: -11.179 bonds (distance) P-C4' energy: -23.212 flat angles C4'-P-C4' energy: -17.232 flat angles P-C4'-P energy: -11.184 tors. eta vs tors. theta energy: -11.112 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: 71 Temperature: 1.250000 Total energy: -148.909361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.909361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.949976 (E_RNA) where: Base-Base interactions energy: -76.681 where: short stacking energy: -54.100 Base-Backbone interact. energy: -0.601 local terms energy: -71.667596 where: bonds (distance) C4'-P energy: -18.360 bonds (distance) P-C4' energy: -12.816 flat angles C4'-P-C4' energy: -19.871 flat angles P-C4'-P energy: -13.014 tors. eta vs tors. theta energy: -7.606 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: 10 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -141.517021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.517021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.166233 (E_RNA) where: Base-Base interactions energy: -74.550 where: short stacking energy: -34.337 Base-Backbone interact. energy: -0.138 local terms energy: -67.478615 where: bonds (distance) C4'-P energy: -16.957 bonds (distance) P-C4' energy: -22.901 flat angles C4'-P-C4' energy: -15.549 flat angles P-C4'-P energy: -10.644 tors. eta vs tors. theta energy: -1.428 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -135.113738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.113738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.144230 (E_RNA) where: Base-Base interactions energy: -70.471 where: short stacking energy: -47.381 Base-Backbone interact. energy: -0.126 local terms energy: -64.547445 where: bonds (distance) C4'-P energy: -15.652 bonds (distance) P-C4' energy: -16.860 flat angles C4'-P-C4' energy: -12.504 flat angles P-C4'-P energy: -13.304 tors. eta vs tors. theta energy: -6.226 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: 9 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -245.169536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.169536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.176371 (E_RNA) where: Base-Base interactions energy: -137.772 where: short stacking energy: -92.820 Base-Backbone interact. energy: 0.120 local terms energy: -107.524005 where: bonds (distance) C4'-P energy: -18.762 bonds (distance) P-C4' energy: -24.226 flat angles C4'-P-C4' energy: -23.997 flat angles P-C4'-P energy: -13.973 tors. eta vs tors. theta energy: -26.566 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: 8 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -223.073823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.073823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.237439 (E_RNA) where: Base-Base interactions energy: -124.142 where: short stacking energy: -84.757 Base-Backbone interact. energy: -0.070 local terms energy: -99.025370 where: bonds (distance) C4'-P energy: -17.064 bonds (distance) P-C4' energy: -22.784 flat angles C4'-P-C4' energy: -24.597 flat angles P-C4'-P energy: -13.309 tors. eta vs tors. theta energy: -21.272 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: 3, replica: 5 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -206.147800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.147800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.152972 (E_RNA) where: Base-Base interactions energy: -104.218 where: short stacking energy: -66.620 Base-Backbone interact. energy: -0.577 local terms energy: -101.357712 where: bonds (distance) C4'-P energy: -21.221 bonds (distance) P-C4' energy: -22.821 flat angles C4'-P-C4' energy: -22.135 flat angles P-C4'-P energy: -16.453 tors. eta vs tors. theta energy: -18.727 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: 2 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -198.553903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.553903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.573501 (E_RNA) where: Base-Base interactions energy: -105.998 where: short stacking energy: -72.481 Base-Backbone interact. energy: -0.039 local terms energy: -92.536695 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -17.819 flat angles C4'-P-C4' energy: -18.376 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -18.783 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: 7 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -187.707354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.707354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.707354 (E_RNA) where: Base-Base interactions energy: -102.936 where: short stacking energy: -64.871 Base-Backbone interact. energy: 0.717 local terms energy: -85.488079 where: bonds (distance) C4'-P energy: -15.131 bonds (distance) P-C4' energy: -18.696 flat angles C4'-P-C4' energy: -18.688 flat angles P-C4'-P energy: -16.821 tors. eta vs tors. theta energy: -16.151 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: 6 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -155.017015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.017015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.022689 (E_RNA) where: Base-Base interactions energy: -79.221 where: short stacking energy: -52.628 Base-Backbone interact. energy: -0.107 local terms energy: -75.694629 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -20.125 flat angles C4'-P-C4' energy: -11.710 flat angles P-C4'-P energy: -11.936 tors. eta vs tors. theta energy: -9.524 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: 72 Temperature: 1.200000 Total energy: -164.429262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.429262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.515702 (E_RNA) where: Base-Base interactions energy: -84.062 where: short stacking energy: -52.486 Base-Backbone interact. energy: 0.133 local terms energy: -80.586954 where: bonds (distance) C4'-P energy: -17.383 bonds (distance) P-C4' energy: -24.617 flat angles C4'-P-C4' energy: -17.483 flat angles P-C4'-P energy: -11.286 tors. eta vs tors. theta energy: -9.818 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: 3 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -171.298382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.298382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.614061 (E_RNA) where: Base-Base interactions energy: -98.675 where: short stacking energy: -54.473 Base-Backbone interact. energy: -0.154 local terms energy: -72.785070 where: bonds (distance) C4'-P energy: -15.581 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -15.986 flat angles P-C4'-P energy: -8.111 tors. eta vs tors. theta energy: -10.167 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -146.498844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.498844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.639481 (E_RNA) where: Base-Base interactions energy: -77.855 where: short stacking energy: -49.312 Base-Backbone interact. energy: -0.013 local terms energy: -68.772378 where: bonds (distance) C4'-P energy: -12.762 bonds (distance) P-C4' energy: -20.207 flat angles C4'-P-C4' energy: -20.139 flat angles P-C4'-P energy: -10.747 tors. eta vs tors. theta energy: -4.917 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: 10, replica: 10 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -132.173541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.173541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.173541 (E_RNA) where: Base-Base interactions energy: -64.606 where: short stacking energy: -35.716 Base-Backbone interact. energy: -0.042 local terms energy: -67.524920 where: bonds (distance) C4'-P energy: -18.777 bonds (distance) P-C4' energy: -18.510 flat angles C4'-P-C4' energy: -17.598 flat angles P-C4'-P energy: -8.604 tors. eta vs tors. theta energy: -4.037 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: 1, replica: 9 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -242.672584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.672584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.684392 (E_RNA) where: Base-Base interactions energy: -134.728 where: short stacking energy: -95.099 Base-Backbone interact. energy: -0.075 local terms energy: -107.881639 where: bonds (distance) C4'-P energy: -18.145 bonds (distance) P-C4' energy: -24.379 flat angles C4'-P-C4' energy: -21.371 flat angles P-C4'-P energy: -18.330 tors. eta vs tors. theta energy: -25.657 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: 5 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -231.683904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.683904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.683904 (E_RNA) where: Base-Base interactions energy: -129.760 where: short stacking energy: -83.628 Base-Backbone interact. energy: -0.008 local terms energy: -101.915888 where: bonds (distance) C4'-P energy: -21.609 bonds (distance) P-C4' energy: -17.656 flat angles C4'-P-C4' energy: -23.196 flat angles P-C4'-P energy: -18.788 tors. eta vs tors. theta energy: -20.668 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: 3, replica: 8 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -201.125990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.125990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.125990 (E_RNA) where: Base-Base interactions energy: -113.966 where: short stacking energy: -68.574 Base-Backbone interact. energy: -0.127 local terms energy: -87.033145 where: bonds (distance) C4'-P energy: -15.506 bonds (distance) P-C4' energy: -21.919 flat angles C4'-P-C4' energy: -18.700 flat angles P-C4'-P energy: -13.287 tors. eta vs tors. theta energy: -17.621 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: 4, replica: 7 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -193.550987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.550987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.563364 (E_RNA) where: Base-Base interactions energy: -103.138 where: short stacking energy: -62.759 Base-Backbone interact. energy: -0.126 local terms energy: -90.300010 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -17.987 flat angles P-C4'-P energy: -11.708 tors. eta vs tors. theta energy: -15.280 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: 73 Temperature: 1.100000 Total energy: -188.640248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.640248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.837242 (E_RNA) where: Base-Base interactions energy: -97.136 where: short stacking energy: -58.606 Base-Backbone interact. energy: -0.085 local terms energy: -91.616251 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -25.415 flat angles C4'-P-C4' energy: -20.321 flat angles P-C4'-P energy: -9.612 tors. eta vs tors. theta energy: -15.327 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -190.873281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.873281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.873281 (E_RNA) where: Base-Base interactions energy: -108.945 where: short stacking energy: -68.508 Base-Backbone interact. energy: -0.114 local terms energy: -81.814460 where: bonds (distance) C4'-P energy: -16.265 bonds (distance) P-C4' energy: -23.896 flat angles C4'-P-C4' energy: -19.685 flat angles P-C4'-P energy: -7.800 tors. eta vs tors. theta energy: -14.168 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: 7, replica: 6 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -155.540557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.540557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.554484 (E_RNA) where: Base-Base interactions energy: -81.025 where: short stacking energy: -52.492 Base-Backbone interact. energy: 0.001 local terms energy: -74.530479 where: bonds (distance) C4'-P energy: -18.712 bonds (distance) P-C4' energy: -21.442 flat angles C4'-P-C4' energy: -13.584 flat angles P-C4'-P energy: -10.469 tors. eta vs tors. theta energy: -10.324 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: 4 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -142.752697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.752697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.752697 (E_RNA) where: Base-Base interactions energy: -76.787 where: short stacking energy: -31.399 Base-Backbone interact. energy: -0.112 local terms energy: -65.852805 where: bonds (distance) C4'-P energy: -19.693 bonds (distance) P-C4' energy: -22.921 flat angles C4'-P-C4' energy: -16.355 flat angles P-C4'-P energy: -6.695 tors. eta vs tors. theta energy: -0.189 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: 3 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -157.891792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.891792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.927313 (E_RNA) where: Base-Base interactions energy: -91.937 where: short stacking energy: -50.225 Base-Backbone interact. energy: 1.208 local terms energy: -67.197868 where: bonds (distance) C4'-P energy: -16.360 bonds (distance) P-C4' energy: -17.161 flat angles C4'-P-C4' energy: -20.062 flat angles P-C4'-P energy: -10.244 tors. eta vs tors. theta energy: -3.370 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: 10 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -141.325108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.325108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.325108 (E_RNA) where: Base-Base interactions energy: -78.697 where: short stacking energy: -51.731 Base-Backbone interact. energy: -1.040 local terms energy: -61.588020 where: bonds (distance) C4'-P energy: -17.071 bonds (distance) P-C4' energy: -16.512 flat angles C4'-P-C4' energy: -16.794 flat angles P-C4'-P energy: -4.761 tors. eta vs tors. theta energy: -6.450 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: 1, replica: 9 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -242.067794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.067794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.074017 (E_RNA) where: Base-Base interactions energy: -137.074 where: short stacking energy: -92.427 Base-Backbone interact. energy: -0.036 local terms energy: -104.963969 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -19.671 flat angles C4'-P-C4' energy: -22.557 flat angles P-C4'-P energy: -14.273 tors. eta vs tors. theta energy: -25.959 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: 5 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -229.265664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.265664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.270195 (E_RNA) where: Base-Base interactions energy: -127.375 where: short stacking energy: -85.716 Base-Backbone interact. energy: -0.002 local terms energy: -101.892754 where: bonds (distance) C4'-P energy: -15.163 bonds (distance) P-C4' energy: -22.133 flat angles C4'-P-C4' energy: -20.567 flat angles P-C4'-P energy: -18.390 tors. eta vs tors. theta energy: -25.639 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: 74 Temperature: 1.000000 Total energy: -227.232704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.232704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.232704 (E_RNA) where: Base-Base interactions energy: -129.275 where: short stacking energy: -85.065 Base-Backbone interact. energy: -0.037 local terms energy: -97.920584 where: bonds (distance) C4'-P energy: -17.168 bonds (distance) P-C4' energy: -21.439 flat angles C4'-P-C4' energy: -22.718 flat angles P-C4'-P energy: -12.782 tors. eta vs tors. theta energy: -23.814 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: 4, replica: 8 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -177.197341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.197341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.218766 (E_RNA) where: Base-Base interactions energy: -91.361 where: short stacking energy: -57.439 Base-Backbone interact. energy: -0.335 local terms energy: -85.522708 where: bonds (distance) C4'-P energy: -15.842 bonds (distance) P-C4' energy: -21.284 flat angles C4'-P-C4' energy: -18.754 flat angles P-C4'-P energy: -16.924 tors. eta vs tors. theta energy: -12.719 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: 2 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -195.168293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.168293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.178760 (E_RNA) where: Base-Base interactions energy: -103.320 where: short stacking energy: -61.829 Base-Backbone interact. energy: -0.058 local terms energy: -91.801295 where: bonds (distance) C4'-P energy: -20.085 bonds (distance) P-C4' energy: -21.769 flat angles C4'-P-C4' energy: -20.284 flat angles P-C4'-P energy: -9.050 tors. eta vs tors. theta energy: -20.613 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: 1 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -167.729400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.729400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.859147 (E_RNA) where: Base-Base interactions energy: -88.051 where: short stacking energy: -51.003 Base-Backbone interact. energy: -0.103 local terms energy: -79.705001 where: bonds (distance) C4'-P energy: -16.091 bonds (distance) P-C4' energy: -20.897 flat angles C4'-P-C4' energy: -16.031 flat angles P-C4'-P energy: -14.184 tors. eta vs tors. theta energy: -12.503 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: 7, replica: 6 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -162.805079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.805079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.839396 (E_RNA) where: Base-Base interactions energy: -75.818 where: short stacking energy: -49.542 Base-Backbone interact. energy: -0.070 local terms energy: -86.951413 where: bonds (distance) C4'-P energy: -19.209 bonds (distance) P-C4' energy: -20.177 flat angles C4'-P-C4' energy: -20.850 flat angles P-C4'-P energy: -13.317 tors. eta vs tors. theta energy: -13.399 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: 4 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -144.665739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.665739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.687910 (E_RNA) where: Base-Base interactions energy: -69.972 where: short stacking energy: -37.699 Base-Backbone interact. energy: -0.215 local terms energy: -74.500861 where: bonds (distance) C4'-P energy: -21.925 bonds (distance) P-C4' energy: -20.256 flat angles C4'-P-C4' energy: -14.878 flat angles P-C4'-P energy: -9.040 tors. eta vs tors. theta energy: -8.402 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: 10 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -132.312424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.312424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.377862 (E_RNA) where: Base-Base interactions energy: -68.508 where: short stacking energy: -44.540 Base-Backbone interact. energy: -0.304 local terms energy: -63.565932 where: bonds (distance) C4'-P energy: -11.710 bonds (distance) P-C4' energy: -20.787 flat angles C4'-P-C4' energy: -13.552 flat angles P-C4'-P energy: -14.787 tors. eta vs tors. theta energy: -2.731 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: 74 Temperature: 1.350000 Total energy: -129.317026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.317026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.334981 (E_RNA) where: Base-Base interactions energy: -65.472 where: short stacking energy: -35.980 Base-Backbone interact. energy: -0.234 local terms energy: -63.628139 where: bonds (distance) C4'-P energy: -11.595 bonds (distance) P-C4' energy: -17.980 flat angles C4'-P-C4' energy: -18.934 flat angles P-C4'-P energy: -13.818 tors. eta vs tors. theta energy: -1.301 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: 9 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -235.462806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.462806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.505282 (E_RNA) where: Base-Base interactions energy: -132.228 where: short stacking energy: -89.473 Base-Backbone interact. energy: -0.030 local terms energy: -103.247291 where: bonds (distance) C4'-P energy: -17.198 bonds (distance) P-C4' energy: -20.078 flat angles C4'-P-C4' energy: -24.458 flat angles P-C4'-P energy: -15.932 tors. eta vs tors. theta energy: -25.582 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: 75 Temperature: 0.950000 Total energy: -222.010050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.010050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.014659 (E_RNA) where: Base-Base interactions energy: -126.045 where: short stacking energy: -82.428 Base-Backbone interact. energy: -0.140 local terms energy: -95.830311 where: bonds (distance) C4'-P energy: -20.136 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -19.878 flat angles P-C4'-P energy: -14.650 tors. eta vs tors. theta energy: -16.587 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: 5 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -225.885997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.885997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.885997 (E_RNA) where: Base-Base interactions energy: -134.866 where: short stacking energy: -89.781 Base-Backbone interact. energy: 0.091 local terms energy: -91.110987 where: bonds (distance) C4'-P energy: -18.793 bonds (distance) P-C4' energy: -20.130 flat angles C4'-P-C4' energy: -20.285 flat angles P-C4'-P energy: -11.199 tors. eta vs tors. theta energy: -20.703 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: 4, replica: 2 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -191.756291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.756291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.756291 (E_RNA) where: Base-Base interactions energy: -105.109 where: short stacking energy: -60.658 Base-Backbone interact. energy: -0.046 local terms energy: -86.601535 where: bonds (distance) C4'-P energy: -21.236 bonds (distance) P-C4' energy: -19.264 flat angles C4'-P-C4' energy: -18.066 flat angles P-C4'-P energy: -13.103 tors. eta vs tors. theta energy: -14.932 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: 5, replica: 8 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -194.217133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.217133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.217133 (E_RNA) where: Base-Base interactions energy: -108.941 where: short stacking energy: -62.516 Base-Backbone interact. energy: -0.152 local terms energy: -85.124014 where: bonds (distance) C4'-P energy: -18.687 bonds (distance) P-C4' energy: -22.649 flat angles C4'-P-C4' energy: -15.293 flat angles P-C4'-P energy: -15.137 tors. eta vs tors. theta energy: -13.359 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: 6, replica: 6 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -163.128608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.128608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.128608 (E_RNA) where: Base-Base interactions energy: -83.147 where: short stacking energy: -46.619 Base-Backbone interact. energy: 0.853 local terms energy: -80.833903 where: bonds (distance) C4'-P energy: -18.534 bonds (distance) P-C4' energy: -21.249 flat angles C4'-P-C4' energy: -20.283 flat angles P-C4'-P energy: -14.760 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: 7, replica: 1 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -171.348017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.348017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.370331 (E_RNA) where: Base-Base interactions energy: -93.634 where: short stacking energy: -58.894 Base-Backbone interact. energy: -0.086 local terms energy: -77.650411 where: bonds (distance) C4'-P energy: -19.553 bonds (distance) P-C4' energy: -18.219 flat angles C4'-P-C4' energy: -18.460 flat angles P-C4'-P energy: -14.527 tors. eta vs tors. theta energy: -6.892 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: 10 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -156.517086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.517086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.517086 (E_RNA) where: Base-Base interactions energy: -82.770 where: short stacking energy: -40.147 Base-Backbone interact. energy: -0.102 local terms energy: -73.645320 where: bonds (distance) C4'-P energy: -19.914 bonds (distance) P-C4' energy: -18.401 flat angles C4'-P-C4' energy: -20.128 flat angles P-C4'-P energy: -14.122 tors. eta vs tors. theta energy: -1.081 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: 9, replica: 4 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -150.858771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.858771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.188028 (E_RNA) where: Base-Base interactions energy: -72.483 where: short stacking energy: -47.131 Base-Backbone interact. energy: -0.236 local terms energy: -78.469017 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -21.766 flat angles C4'-P-C4' energy: -15.293 flat angles P-C4'-P energy: -13.025 tors. eta vs tors. theta energy: -7.404 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: 3 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -149.468672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.468672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.468672 (E_RNA) where: Base-Base interactions energy: -81.488 where: short stacking energy: -46.365 Base-Backbone interact. energy: -0.109 local terms energy: -67.871999 where: bonds (distance) C4'-P energy: -15.474 bonds (distance) P-C4' energy: -25.320 flat angles C4'-P-C4' energy: -9.217 flat angles P-C4'-P energy: -9.254 tors. eta vs tors. theta energy: -8.608 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: 1, replica: 9 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -234.970493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.970493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.970493 (E_RNA) where: Base-Base interactions energy: -144.952 where: short stacking energy: -79.584 Base-Backbone interact. energy: -0.092 local terms energy: -89.926764 where: bonds (distance) C4'-P energy: -20.615 bonds (distance) P-C4' energy: -18.208 flat angles C4'-P-C4' energy: -21.028 flat angles P-C4'-P energy: -12.699 tors. eta vs tors. theta energy: -17.377 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: 7 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -216.364509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.364509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.369929 (E_RNA) where: Base-Base interactions energy: -118.028 where: short stacking energy: -70.389 Base-Backbone interact. energy: -0.180 local terms energy: -98.162222 where: bonds (distance) C4'-P energy: -17.407 bonds (distance) P-C4' energy: -19.402 flat angles C4'-P-C4' energy: -22.969 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -20.410 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: 5 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -215.994951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.994951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.994951 (E_RNA) where: Base-Base interactions energy: -116.071 where: short stacking energy: -76.823 Base-Backbone interact. energy: -0.108 local terms energy: -99.815926 where: bonds (distance) C4'-P energy: -17.933 bonds (distance) P-C4' energy: -23.899 flat angles C4'-P-C4' energy: -19.087 flat angles P-C4'-P energy: -17.705 tors. eta vs tors. theta energy: -21.192 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: 4, replica: 2 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -201.164970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.164970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.196630 (E_RNA) where: Base-Base interactions energy: -113.867 where: short stacking energy: -73.121 Base-Backbone interact. energy: -0.360 local terms energy: -86.969677 where: bonds (distance) C4'-P energy: -17.749 bonds (distance) P-C4' energy: -24.033 flat angles C4'-P-C4' energy: -16.524 flat angles P-C4'-P energy: -10.158 tors. eta vs tors. theta energy: -18.506 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: 76 Temperature: 1.100000 Total energy: -179.986333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.986333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.011763 (E_RNA) where: Base-Base interactions energy: -96.203 where: short stacking energy: -47.551 Base-Backbone interact. energy: -0.251 local terms energy: -83.557174 where: bonds (distance) C4'-P energy: -18.255 bonds (distance) P-C4' energy: -22.036 flat angles C4'-P-C4' energy: -14.628 flat angles P-C4'-P energy: -15.224 tors. eta vs tors. theta energy: -13.415 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: 8 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -161.442424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.442424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.548693 (E_RNA) where: Base-Base interactions energy: -77.452 where: short stacking energy: -47.869 Base-Backbone interact. energy: -0.471 local terms energy: -83.624819 where: bonds (distance) C4'-P energy: -24.573 bonds (distance) P-C4' energy: -23.157 flat angles C4'-P-C4' energy: -19.388 flat angles P-C4'-P energy: -9.467 tors. eta vs tors. theta energy: -7.040 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: 1 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -176.834792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.834792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.906979 (E_RNA) where: Base-Base interactions energy: -91.625 where: short stacking energy: -56.138 Base-Backbone interact. energy: -0.623 local terms energy: -84.659313 where: bonds (distance) C4'-P energy: -18.703 bonds (distance) P-C4' energy: -17.902 flat angles C4'-P-C4' energy: -20.992 flat angles P-C4'-P energy: -13.065 tors. eta vs tors. theta energy: -13.998 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: 8, replica: 10 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -160.755851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.755851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.755851 (E_RNA) where: Base-Base interactions energy: -92.999 where: short stacking energy: -52.683 Base-Backbone interact. energy: -0.603 local terms energy: -67.153864 where: bonds (distance) C4'-P energy: -10.024 bonds (distance) P-C4' energy: -16.517 flat angles C4'-P-C4' energy: -19.441 flat angles P-C4'-P energy: -8.342 tors. eta vs tors. theta energy: -12.830 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: 9, replica: 4 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -159.220546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.220546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.839309 (E_RNA) where: Base-Base interactions energy: -78.253 where: short stacking energy: -49.031 Base-Backbone interact. energy: -0.277 local terms energy: -81.309190 where: bonds (distance) C4'-P energy: -20.922 bonds (distance) P-C4' energy: -19.070 flat angles C4'-P-C4' energy: -13.689 flat angles P-C4'-P energy: -12.198 tors. eta vs tors. theta energy: -15.431 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -139.313966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.313966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.313966 (E_RNA) where: Base-Base interactions energy: -75.877 where: short stacking energy: -42.455 Base-Backbone interact. energy: -0.283 local terms energy: -63.153486 where: bonds (distance) C4'-P energy: -16.538 bonds (distance) P-C4' energy: -17.015 flat angles C4'-P-C4' energy: -16.420 flat angles P-C4'-P energy: -6.234 tors. eta vs tors. theta energy: -6.946 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: 1, replica: 9 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -239.951435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.951435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.951435 (E_RNA) where: Base-Base interactions energy: -133.635 where: short stacking energy: -89.331 Base-Backbone interact. energy: -0.288 local terms energy: -106.028218 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -22.006 flat angles C4'-P-C4' energy: -20.719 flat angles P-C4'-P energy: -15.043 tors. eta vs tors. theta energy: -26.260 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: 2, replica: 7 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -234.696924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.696924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.734254 (E_RNA) where: Base-Base interactions energy: -133.448 where: short stacking energy: -91.328 Base-Backbone interact. energy: -0.005 local terms energy: -101.280753 where: bonds (distance) C4'-P energy: -19.739 bonds (distance) P-C4' energy: -20.205 flat angles C4'-P-C4' energy: -22.685 flat angles P-C4'-P energy: -12.438 tors. eta vs tors. theta energy: -26.214 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: 5 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -207.511747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.511747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.637611 (E_RNA) where: Base-Base interactions energy: -108.957 where: short stacking energy: -71.955 Base-Backbone interact. energy: -0.099 local terms energy: -98.581874 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -19.998 flat angles C4'-P-C4' energy: -19.982 flat angles P-C4'-P energy: -10.497 tors. eta vs tors. theta energy: -24.964 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: 4, replica: 6 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -188.202811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.202811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.202811 (E_RNA) where: Base-Base interactions energy: -98.715 where: short stacking energy: -56.515 Base-Backbone interact. energy: -0.310 local terms energy: -89.177896 where: bonds (distance) C4'-P energy: -17.834 bonds (distance) P-C4' energy: -21.848 flat angles C4'-P-C4' energy: -22.042 flat angles P-C4'-P energy: -14.902 tors. eta vs tors. theta energy: -12.552 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: 5, replica: 2 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -193.109247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.109247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.109247 (E_RNA) where: Base-Base interactions energy: -104.478 where: short stacking energy: -61.657 Base-Backbone interact. energy: -0.092 local terms energy: -88.539272 where: bonds (distance) C4'-P energy: -18.264 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -19.982 flat angles P-C4'-P energy: -15.058 tors. eta vs tors. theta energy: -11.473 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: 6, replica: 1 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -160.516945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.516945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.578506 (E_RNA) where: Base-Base interactions energy: -77.345 where: short stacking energy: -50.808 Base-Backbone interact. energy: -0.119 local terms energy: -83.115280 where: bonds (distance) C4'-P energy: -19.212 bonds (distance) P-C4' energy: -24.858 flat angles C4'-P-C4' energy: -21.051 flat angles P-C4'-P energy: -10.668 tors. eta vs tors. theta energy: -7.327 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: 77 Temperature: 1.200000 Total energy: -194.432203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.432203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.512203 (E_RNA) where: Base-Base interactions energy: -107.435 where: short stacking energy: -70.581 Base-Backbone interact. energy: 1.071 local terms energy: -88.148055 where: bonds (distance) C4'-P energy: -17.635 bonds (distance) P-C4' energy: -22.200 flat angles C4'-P-C4' energy: -20.179 flat angles P-C4'-P energy: -8.130 tors. eta vs tors. theta energy: -20.004 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: 8, replica: 4 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -152.660479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.660479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.672772 (E_RNA) where: Base-Base interactions energy: -85.785 where: short stacking energy: -49.683 Base-Backbone interact. energy: -1.194 local terms energy: -65.692916 where: bonds (distance) C4'-P energy: -17.788 bonds (distance) P-C4' energy: -11.480 flat angles C4'-P-C4' energy: -14.010 flat angles P-C4'-P energy: -11.983 tors. eta vs tors. theta energy: -10.432 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: 77 Temperature: 1.300000 Total energy: -148.240774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.240774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.240774 (E_RNA) where: Base-Base interactions energy: -89.323 where: short stacking energy: -44.869 Base-Backbone interact. energy: -0.119 local terms energy: -58.798551 where: bonds (distance) C4'-P energy: -13.092 bonds (distance) P-C4' energy: -19.308 flat angles C4'-P-C4' energy: -14.156 flat angles P-C4'-P energy: -6.500 tors. eta vs tors. theta energy: -5.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -143.570419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.570419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.593006 (E_RNA) where: Base-Base interactions energy: -75.011 where: short stacking energy: -40.136 Base-Backbone interact. energy: -0.088 local terms energy: -68.493741 where: bonds (distance) C4'-P energy: -11.374 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -12.639 flat angles P-C4'-P energy: -12.075 tors. eta vs tors. theta energy: -8.733 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: 78 Temperature: 0.900000 Total energy: -242.216324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.216324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.216324 (E_RNA) where: Base-Base interactions energy: -145.034 where: short stacking energy: -97.632 Base-Backbone interact. energy: -0.032 local terms energy: -97.150911 where: bonds (distance) C4'-P energy: -16.017 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -19.873 flat angles P-C4'-P energy: -15.595 tors. eta vs tors. theta energy: -24.864 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -239.379372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.379372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.450433 (E_RNA) where: Base-Base interactions energy: -140.049 where: short stacking energy: -94.976 Base-Backbone interact. energy: -0.009 local terms energy: -99.392449 where: bonds (distance) C4'-P energy: -17.175 bonds (distance) P-C4' energy: -21.763 flat angles C4'-P-C4' energy: -20.512 flat angles P-C4'-P energy: -15.038 tors. eta vs tors. theta energy: -24.905 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: 5 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -211.010104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.010104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.033713 (E_RNA) where: Base-Base interactions energy: -117.063 where: short stacking energy: -75.742 Base-Backbone interact. energy: 1.147 local terms energy: -95.117440 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -24.022 flat angles C4'-P-C4' energy: -14.165 flat angles P-C4'-P energy: -15.992 tors. eta vs tors. theta energy: -18.087 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: 6 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -185.984197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.984197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.001113 (E_RNA) where: Base-Base interactions energy: -101.367 where: short stacking energy: -71.475 Base-Backbone interact. energy: -0.398 local terms energy: -84.236728 where: bonds (distance) C4'-P energy: -15.220 bonds (distance) P-C4' energy: -16.701 flat angles C4'-P-C4' energy: -23.138 flat angles P-C4'-P energy: -9.956 tors. eta vs tors. theta energy: -19.221 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: 2 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -188.900263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.900263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.900263 (E_RNA) where: Base-Base interactions energy: -100.874 where: short stacking energy: -57.999 Base-Backbone interact. energy: -0.116 local terms energy: -87.910578 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -20.103 flat angles C4'-P-C4' energy: -16.489 flat angles P-C4'-P energy: -10.646 tors. eta vs tors. theta energy: -19.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -171.979922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.979922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.050248 (E_RNA) where: Base-Base interactions energy: -91.448 where: short stacking energy: -56.909 Base-Backbone interact. energy: 0.209 local terms energy: -80.811903 where: bonds (distance) C4'-P energy: -16.744 bonds (distance) P-C4' energy: -22.760 flat angles C4'-P-C4' energy: -17.841 flat angles P-C4'-P energy: -10.959 tors. eta vs tors. theta energy: -12.507 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: 7, replica: 4 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -172.974013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.974013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.974013 (E_RNA) where: Base-Base interactions energy: -92.687 where: short stacking energy: -59.693 Base-Backbone interact. energy: -0.104 local terms energy: -80.182698 where: bonds (distance) C4'-P energy: -17.183 bonds (distance) P-C4' energy: -19.852 flat angles C4'-P-C4' energy: -17.413 flat angles P-C4'-P energy: -12.402 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: 8, replica: 8 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -160.006824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.006824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.010900 (E_RNA) where: Base-Base interactions energy: -89.143 where: short stacking energy: -48.488 Base-Backbone interact. energy: 2.355 local terms energy: -73.223335 where: bonds (distance) C4'-P energy: -15.593 bonds (distance) P-C4' energy: -17.609 flat angles C4'-P-C4' energy: -16.875 flat angles P-C4'-P energy: -12.117 tors. eta vs tors. theta energy: -11.029 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: 3 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -146.504111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.504111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.729738 (E_RNA) where: Base-Base interactions energy: -79.069 where: short stacking energy: -49.564 Base-Backbone interact. energy: -0.144 local terms energy: -67.516407 where: bonds (distance) C4'-P energy: -14.879 bonds (distance) P-C4' energy: -14.575 flat angles C4'-P-C4' energy: -21.944 flat angles P-C4'-P energy: -12.316 tors. eta vs tors. theta energy: -3.803 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: 10, replica: 10 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -124.770904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.770904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.770904 (E_RNA) where: Base-Base interactions energy: -49.663 where: short stacking energy: -24.246 Base-Backbone interact. energy: -0.078 local terms energy: -75.029795 where: bonds (distance) C4'-P energy: -19.390 bonds (distance) P-C4' energy: -21.470 flat angles C4'-P-C4' energy: -18.352 flat angles P-C4'-P energy: -12.028 tors. eta vs tors. theta energy: -3.790 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: 1, replica: 7 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -225.271882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.271882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.271882 (E_RNA) where: Base-Base interactions energy: -126.744 where: short stacking energy: -81.932 Base-Backbone interact. energy: -0.150 local terms energy: -98.377214 where: bonds (distance) C4'-P energy: -19.684 bonds (distance) P-C4' energy: -22.234 flat angles C4'-P-C4' energy: -19.796 flat angles P-C4'-P energy: -14.018 tors. eta vs tors. theta energy: -22.645 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: 2, replica: 9 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -234.059111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.059111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.449432 (E_RNA) where: Base-Base interactions energy: -132.566 where: short stacking energy: -81.284 Base-Backbone interact. energy: -0.004 local terms energy: -101.879563 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -19.831 flat angles C4'-P-C4' energy: -20.627 flat angles P-C4'-P energy: -15.323 tors. eta vs tors. theta energy: -23.371 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. 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: -192.126811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.126811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.273663 (E_RNA) where: Base-Base interactions energy: -106.789 where: short stacking energy: -61.205 Base-Backbone interact. energy: -0.493 local terms energy: -84.991623 where: bonds (distance) C4'-P energy: -22.605 bonds (distance) P-C4' energy: -20.700 flat angles C4'-P-C4' energy: -19.357 flat angles P-C4'-P energy: -9.272 tors. eta vs tors. theta energy: -13.058 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: 4, replica: 6 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -196.040245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.040245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.289818 (E_RNA) where: Base-Base interactions energy: -110.861 where: short stacking energy: -69.207 Base-Backbone interact. energy: -0.135 local terms energy: -85.293470 where: bonds (distance) C4'-P energy: -21.153 bonds (distance) P-C4' energy: -18.184 flat angles C4'-P-C4' energy: -16.651 flat angles P-C4'-P energy: -12.551 tors. eta vs tors. theta energy: -16.753 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: 2 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -198.127311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.127311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.169142 (E_RNA) where: Base-Base interactions energy: -111.152 where: short stacking energy: -74.033 Base-Backbone interact. energy: -0.126 local terms energy: -86.891334 where: bonds (distance) C4'-P energy: -17.045 bonds (distance) P-C4' energy: -17.917 flat angles C4'-P-C4' energy: -21.459 flat angles P-C4'-P energy: -12.553 tors. eta vs tors. theta energy: -17.918 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: 4 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -181.913212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.913212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.913212 (E_RNA) where: Base-Base interactions energy: -92.544 where: short stacking energy: -51.232 Base-Backbone interact. energy: -0.159 local terms energy: -89.210236 where: bonds (distance) C4'-P energy: -21.128 bonds (distance) P-C4' energy: -21.155 flat angles C4'-P-C4' energy: -21.031 flat angles P-C4'-P energy: -14.894 tors. eta vs tors. theta energy: -11.002 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: 7, replica: 1 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -166.544158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.544158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.544158 (E_RNA) where: Base-Base interactions energy: -87.578 where: short stacking energy: -50.696 Base-Backbone interact. energy: -0.332 local terms energy: -78.634125 where: bonds (distance) C4'-P energy: -21.050 bonds (distance) P-C4' energy: -17.762 flat angles C4'-P-C4' energy: -12.687 flat angles P-C4'-P energy: -16.481 tors. eta vs tors. theta energy: -10.654 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: 8, replica: 3 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -148.799881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.799881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.829752 (E_RNA) where: Base-Base interactions energy: -78.878 where: short stacking energy: -46.547 Base-Backbone interact. energy: 0.654 local terms energy: -70.605805 where: bonds (distance) C4'-P energy: -17.307 bonds (distance) P-C4' energy: -21.895 flat angles C4'-P-C4' energy: -14.733 flat angles P-C4'-P energy: -6.068 tors. eta vs tors. theta energy: -10.603 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: 8 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -151.868200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.868200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.982485 (E_RNA) where: Base-Base interactions energy: -87.723 where: short stacking energy: -40.787 Base-Backbone interact. energy: 0.335 local terms energy: -64.594148 where: bonds (distance) C4'-P energy: -20.399 bonds (distance) P-C4' energy: -18.860 flat angles C4'-P-C4' energy: -18.909 flat angles P-C4'-P energy: -8.502 tors. eta vs tors. theta energy: 2.077 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: 10 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -127.955871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.955871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.009657 (E_RNA) where: Base-Base interactions energy: -64.903 where: short stacking energy: -37.807 Base-Backbone interact. energy: -0.544 local terms energy: -62.562547 where: bonds (distance) C4'-P energy: -17.109 bonds (distance) P-C4' energy: -19.425 flat angles C4'-P-C4' energy: -17.012 flat angles P-C4'-P energy: -4.911 tors. eta vs tors. theta energy: -4.106 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: 1, replica: 9 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -244.203790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.203790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.203790 (E_RNA) where: Base-Base interactions energy: -136.943 where: short stacking energy: -95.412 Base-Backbone interact. energy: -0.049 local terms energy: -107.212092 where: bonds (distance) C4'-P energy: -18.425 bonds (distance) P-C4' energy: -23.345 flat angles C4'-P-C4' energy: -21.261 flat angles P-C4'-P energy: -16.203 tors. eta vs tors. theta energy: -27.977 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -224.875993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.875993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.879860 (E_RNA) where: Base-Base interactions energy: -126.727 where: short stacking energy: -83.532 Base-Backbone interact. energy: -0.228 local terms energy: -97.924868 where: bonds (distance) C4'-P energy: -20.691 bonds (distance) P-C4' energy: -20.579 flat angles C4'-P-C4' energy: -23.889 flat angles P-C4'-P energy: -8.562 tors. eta vs tors. theta energy: -24.204 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: 80 Temperature: 1.000000 Total energy: -221.400869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.400869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.487578 (E_RNA) where: Base-Base interactions energy: -124.090 where: short stacking energy: -81.163 Base-Backbone interact. energy: -0.042 local terms energy: -97.355807 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -23.443 flat angles C4'-P-C4' energy: -21.205 flat angles P-C4'-P energy: -10.676 tors. eta vs tors. theta energy: -19.652 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: 4, replica: 6 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -198.031584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.031584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.031584 (E_RNA) where: Base-Base interactions energy: -104.136 where: short stacking energy: -59.244 Base-Backbone interact. energy: -0.169 local terms energy: -93.726609 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -15.787 flat angles C4'-P-C4' energy: -19.360 flat angles P-C4'-P energy: -17.074 tors. eta vs tors. theta energy: -18.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -191.668961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.668961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.741037 (E_RNA) where: Base-Base interactions energy: -103.193 where: short stacking energy: -60.167 Base-Backbone interact. energy: 0.508 local terms energy: -89.055256 where: bonds (distance) C4'-P energy: -21.049 bonds (distance) P-C4' energy: -21.667 flat angles C4'-P-C4' energy: -21.058 flat angles P-C4'-P energy: -12.390 tors. eta vs tors. theta energy: -12.891 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: 4 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -180.449828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.449828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.468156 (E_RNA) where: Base-Base interactions energy: -103.708 where: short stacking energy: -49.687 Base-Backbone interact. energy: 0.799 local terms energy: -77.559173 where: bonds (distance) C4'-P energy: -20.317 bonds (distance) P-C4' energy: -15.639 flat angles C4'-P-C4' energy: -18.388 flat angles P-C4'-P energy: -12.338 tors. eta vs tors. theta energy: -10.877 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: 1 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -148.201861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.201861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.201861 (E_RNA) where: Base-Base interactions energy: -62.296 where: short stacking energy: -37.365 Base-Backbone interact. energy: -0.326 local terms energy: -85.580423 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -24.844 flat angles C4'-P-C4' energy: -24.469 flat angles P-C4'-P energy: -14.278 tors. eta vs tors. theta energy: -0.806 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: 8, replica: 3 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -142.932382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.932382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.484455 (E_RNA) where: Base-Base interactions energy: -67.835 where: short stacking energy: -37.782 Base-Backbone interact. energy: -0.372 local terms energy: -75.276636 where: bonds (distance) C4'-P energy: -14.312 bonds (distance) P-C4' energy: -23.134 flat angles C4'-P-C4' energy: -21.376 flat angles P-C4'-P energy: -13.644 tors. eta vs tors. theta energy: -2.811 Dist. restrs. and SS energy: 0.552 (S_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: -146.255144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.255144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.255144 (E_RNA) where: Base-Base interactions energy: -79.439 where: short stacking energy: -47.161 Base-Backbone interact. energy: 0.226 local terms energy: -67.042028 where: bonds (distance) C4'-P energy: -17.598 bonds (distance) P-C4' energy: -16.394 flat angles C4'-P-C4' energy: -16.371 flat angles P-C4'-P energy: -9.758 tors. eta vs tors. theta energy: -6.920 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: 10, replica: 8 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -133.555525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.555525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.761577 (E_RNA) where: Base-Base interactions energy: -69.674 where: short stacking energy: -39.904 Base-Backbone interact. energy: 0.226 local terms energy: -64.313935 where: bonds (distance) C4'-P energy: -15.618 bonds (distance) P-C4' energy: -13.903 flat angles C4'-P-C4' energy: -21.480 flat angles P-C4'-P energy: -6.670 tors. eta vs tors. theta energy: -6.643 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: 1, replica: 9 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -232.893581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.893581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.893581 (E_RNA) where: Base-Base interactions energy: -130.418 where: short stacking energy: -88.772 Base-Backbone interact. energy: -0.331 local terms energy: -102.144508 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -23.173 flat angles C4'-P-C4' energy: -20.543 flat angles P-C4'-P energy: -10.780 tors. eta vs tors. theta energy: -25.273 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: 2, replica: 5 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -210.575850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.575850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.034648 (E_RNA) where: Base-Base interactions energy: -115.685 where: short stacking energy: -72.241 Base-Backbone interact. energy: 0.310 local terms energy: -95.659566 where: bonds (distance) C4'-P energy: -19.373 bonds (distance) P-C4' energy: -21.549 flat angles C4'-P-C4' energy: -22.354 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: -13.978 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: 3, replica: 7 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -210.513766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.513766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.513766 (E_RNA) where: Base-Base interactions energy: -116.611 where: short stacking energy: -76.090 Base-Backbone interact. energy: -0.359 local terms energy: -93.544352 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -18.512 flat angles C4'-P-C4' energy: -20.349 flat angles P-C4'-P energy: -17.005 tors. eta vs tors. theta energy: -16.201 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: 4, replica: 2 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -195.387301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.387301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.410241 (E_RNA) where: Base-Base interactions energy: -113.203 where: short stacking energy: -66.901 Base-Backbone interact. energy: -0.102 local terms energy: -82.105528 where: bonds (distance) C4'-P energy: -21.112 bonds (distance) P-C4' energy: -17.499 flat angles C4'-P-C4' energy: -18.620 flat angles P-C4'-P energy: -10.321 tors. eta vs tors. theta energy: -14.554 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: 5, replica: 6 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -193.562734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.562734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.562734 (E_RNA) where: Base-Base interactions energy: -104.367 where: short stacking energy: -66.288 Base-Backbone interact. energy: -0.155 local terms energy: -89.041104 where: bonds (distance) C4'-P energy: -17.998 bonds (distance) P-C4' energy: -15.050 flat angles C4'-P-C4' energy: -22.542 flat angles P-C4'-P energy: -14.933 tors. eta vs tors. theta energy: -18.519 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: 6, replica: 1 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -164.982847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.982847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.982847 (E_RNA) where: Base-Base interactions energy: -84.377 where: short stacking energy: -53.373 Base-Backbone interact. energy: -0.367 local terms energy: -80.239514 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -16.189 flat angles C4'-P-C4' energy: -19.192 flat angles P-C4'-P energy: -10.533 tors. eta vs tors. theta energy: -12.244 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: 7, replica: 4 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -151.416765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.416765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.637080 (E_RNA) where: Base-Base interactions energy: -84.648 where: short stacking energy: -51.207 Base-Backbone interact. energy: 0.448 local terms energy: -67.436492 where: bonds (distance) C4'-P energy: -10.316 bonds (distance) P-C4' energy: -19.846 flat angles C4'-P-C4' energy: -21.872 flat angles P-C4'-P energy: -7.855 tors. eta vs tors. theta energy: -7.548 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: 8, replica: 10 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -150.680843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.680843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.792274 (E_RNA) where: Base-Base interactions energy: -74.138 where: short stacking energy: -52.293 Base-Backbone interact. energy: -0.269 local terms energy: -76.384557 where: bonds (distance) C4'-P energy: -20.429 bonds (distance) P-C4' energy: -16.769 flat angles C4'-P-C4' energy: -20.128 flat angles P-C4'-P energy: -9.068 tors. eta vs tors. theta energy: -9.990 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: 3 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -133.704418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.704418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.729842 (E_RNA) where: Base-Base interactions energy: -54.171 where: short stacking energy: -31.071 Base-Backbone interact. energy: -0.340 local terms energy: -79.218819 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -22.618 flat angles C4'-P-C4' energy: -19.818 flat angles P-C4'-P energy: -11.108 tors. eta vs tors. theta energy: -3.404 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: 81 Temperature: 1.350000 Total energy: -139.220960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.220960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.252858 (E_RNA) where: Base-Base interactions energy: -72.925 where: short stacking energy: -41.416 Base-Backbone interact. energy: -0.749 local terms energy: -65.578794 where: bonds (distance) C4'-P energy: -12.959 bonds (distance) P-C4' energy: -19.149 flat angles C4'-P-C4' energy: -20.261 flat angles P-C4'-P energy: -4.329 tors. eta vs tors. theta energy: -8.881 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: 82 Temperature: 0.900000 Total energy: -207.179229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.179229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.231482 (E_RNA) where: Base-Base interactions energy: -118.369 where: short stacking energy: -76.570 Base-Backbone interact. energy: -0.247 local terms energy: -88.615239 where: bonds (distance) C4'-P energy: -20.986 bonds (distance) P-C4' energy: -19.971 flat angles C4'-P-C4' energy: -21.410 flat angles P-C4'-P energy: -9.796 tors. eta vs tors. theta energy: -16.452 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: 2, replica: 9 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -218.682232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.682232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.687805 (E_RNA) where: Base-Base interactions energy: -116.462 where: short stacking energy: -74.820 Base-Backbone interact. energy: -0.079 local terms energy: -102.146332 where: bonds (distance) C4'-P energy: -21.687 bonds (distance) P-C4' energy: -22.527 flat angles C4'-P-C4' energy: -20.570 flat angles P-C4'-P energy: -16.701 tors. eta vs tors. theta energy: -20.661 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: 2 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -207.768044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.768044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.775297 (E_RNA) where: Base-Base interactions energy: -111.908 where: short stacking energy: -77.063 Base-Backbone interact. energy: -0.042 local terms energy: -95.825638 where: bonds (distance) C4'-P energy: -17.491 bonds (distance) P-C4' energy: -25.759 flat angles C4'-P-C4' energy: -20.455 flat angles P-C4'-P energy: -13.577 tors. eta vs tors. theta energy: -18.544 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: 7 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -204.275009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.275009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.410754 (E_RNA) where: Base-Base interactions energy: -119.278 where: short stacking energy: -75.223 Base-Backbone interact. energy: -0.179 local terms energy: -84.953614 where: bonds (distance) C4'-P energy: -15.172 bonds (distance) P-C4' energy: -17.110 flat angles C4'-P-C4' energy: -17.300 flat angles P-C4'-P energy: -15.392 tors. eta vs tors. theta energy: -19.979 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: 5, replica: 1 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -195.548489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.548489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.551405 (E_RNA) where: Base-Base interactions energy: -112.125 where: short stacking energy: -73.332 Base-Backbone interact. energy: -0.053 local terms energy: -83.373091 where: bonds (distance) C4'-P energy: -19.581 bonds (distance) P-C4' energy: -19.346 flat angles C4'-P-C4' energy: -17.513 flat angles P-C4'-P energy: -5.605 tors. eta vs tors. theta energy: -21.328 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: 6 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -176.742487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.742487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.795146 (E_RNA) where: Base-Base interactions energy: -95.850 where: short stacking energy: -61.893 Base-Backbone interact. energy: 0.097 local terms energy: -81.042132 where: bonds (distance) C4'-P energy: -20.109 bonds (distance) P-C4' energy: -15.687 flat angles C4'-P-C4' energy: -18.205 flat angles P-C4'-P energy: -15.781 tors. eta vs tors. theta energy: -11.260 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: 10 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -163.604336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.604336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.674246 (E_RNA) where: Base-Base interactions energy: -81.026 where: short stacking energy: -50.233 Base-Backbone interact. energy: -0.698 local terms energy: -81.950533 where: bonds (distance) C4'-P energy: -19.420 bonds (distance) P-C4' energy: -18.334 flat angles C4'-P-C4' energy: -16.128 flat angles P-C4'-P energy: -12.380 tors. eta vs tors. theta energy: -15.689 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: 4 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -148.105341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.105341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.105341 (E_RNA) where: Base-Base interactions energy: -74.222 where: short stacking energy: -41.741 Base-Backbone interact. energy: -0.692 local terms energy: -73.191169 where: bonds (distance) C4'-P energy: -15.410 bonds (distance) P-C4' energy: -14.182 flat angles C4'-P-C4' energy: -23.774 flat angles P-C4'-P energy: -10.816 tors. eta vs tors. theta energy: -9.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -144.611803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.611803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.703019 (E_RNA) where: Base-Base interactions energy: -78.688 where: short stacking energy: -51.535 Base-Backbone interact. energy: -0.255 local terms energy: -65.760458 where: bonds (distance) C4'-P energy: -8.154 bonds (distance) P-C4' energy: -14.858 flat angles C4'-P-C4' energy: -16.704 flat angles P-C4'-P energy: -14.527 tors. eta vs tors. theta energy: -11.517 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: 8 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -139.930609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.930609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.003314 (E_RNA) where: Base-Base interactions energy: -73.111 where: short stacking energy: -47.516 Base-Backbone interact. energy: -0.117 local terms energy: -66.775228 where: bonds (distance) C4'-P energy: -16.370 bonds (distance) P-C4' energy: -19.927 flat angles C4'-P-C4' energy: -11.707 flat angles P-C4'-P energy: -10.253 tors. eta vs tors. theta energy: -8.518 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: 5 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -223.051248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.051248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.051248 (E_RNA) where: Base-Base interactions energy: -123.373 where: short stacking energy: -76.460 Base-Backbone interact. energy: 0.778 local terms energy: -100.455874 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -19.058 flat angles C4'-P-C4' energy: -20.832 flat angles P-C4'-P energy: -19.005 tors. eta vs tors. theta energy: -18.775 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: 2, replica: 2 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -229.565823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.565823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.598850 (E_RNA) where: Base-Base interactions energy: -132.486 where: short stacking energy: -92.124 Base-Backbone interact. energy: -0.107 local terms energy: -97.005736 where: bonds (distance) C4'-P energy: -19.965 bonds (distance) P-C4' energy: -22.259 flat angles C4'-P-C4' energy: -21.189 flat angles P-C4'-P energy: -10.489 tors. eta vs tors. theta energy: -23.103 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: 83 Temperature: 1.000000 Total energy: -211.429473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.429473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.429473 (E_RNA) where: Base-Base interactions energy: -113.321 where: short stacking energy: -69.118 Base-Backbone interact. energy: -0.103 local terms energy: -98.005445 where: bonds (distance) C4'-P energy: -24.610 bonds (distance) P-C4' energy: -16.958 flat angles C4'-P-C4' energy: -23.818 flat angles P-C4'-P energy: -13.048 tors. eta vs tors. theta energy: -19.572 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -213.023517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.023517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.094189 (E_RNA) where: Base-Base interactions energy: -122.022 where: short stacking energy: -80.738 Base-Backbone interact. energy: -0.503 local terms energy: -90.568964 where: bonds (distance) C4'-P energy: -13.822 bonds (distance) P-C4' energy: -21.170 flat angles C4'-P-C4' energy: -19.318 flat angles P-C4'-P energy: -11.472 tors. eta vs tors. theta energy: -24.788 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: 7 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -183.432265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.432265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.432265 (E_RNA) where: Base-Base interactions energy: -102.685 where: short stacking energy: -71.537 Base-Backbone interact. energy: -0.395 local terms energy: -80.351687 where: bonds (distance) C4'-P energy: -13.052 bonds (distance) P-C4' energy: -21.138 flat angles C4'-P-C4' energy: -15.190 flat angles P-C4'-P energy: -13.612 tors. eta vs tors. theta energy: -17.359 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: 6, replica: 10 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -165.220665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.220665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.230473 (E_RNA) where: Base-Base interactions energy: -93.099 where: short stacking energy: -54.425 Base-Backbone interact. energy: 1.253 local terms energy: -73.384796 where: bonds (distance) C4'-P energy: -18.630 bonds (distance) P-C4' energy: -18.900 flat angles C4'-P-C4' energy: -15.084 flat angles P-C4'-P energy: -9.942 tors. eta vs tors. theta energy: -10.829 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: 83 Temperature: 1.200000 Total energy: -146.881485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.881485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.881485 (E_RNA) where: Base-Base interactions energy: -74.448 where: short stacking energy: -44.895 Base-Backbone interact. energy: -0.306 local terms energy: -72.127720 where: bonds (distance) C4'-P energy: -20.306 bonds (distance) P-C4' energy: -20.655 flat angles C4'-P-C4' energy: -21.904 flat angles P-C4'-P energy: -7.289 tors. eta vs tors. theta energy: -1.973 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: 8, replica: 3 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -153.467414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.467414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.801664 (E_RNA) where: Base-Base interactions energy: -73.673 where: short stacking energy: -43.735 Base-Backbone interact. energy: -0.365 local terms energy: -79.762960 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -17.320 flat angles C4'-P-C4' energy: -18.115 flat angles P-C4'-P energy: -10.134 tors. eta vs tors. theta energy: -10.746 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: 4 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -170.410993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.410993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.429446 (E_RNA) where: Base-Base interactions energy: -84.866 where: short stacking energy: -57.204 Base-Backbone interact. energy: 0.019 local terms energy: -85.582434 where: bonds (distance) C4'-P energy: -15.892 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -18.147 flat angles P-C4'-P energy: -13.635 tors. eta vs tors. theta energy: -14.601 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: 8 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -134.534906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.534906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.534906 (E_RNA) where: Base-Base interactions energy: -67.365 where: short stacking energy: -30.985 Base-Backbone interact. energy: -0.869 local terms energy: -66.300370 where: bonds (distance) C4'-P energy: -12.530 bonds (distance) P-C4' energy: -22.353 flat angles C4'-P-C4' energy: -13.329 flat angles P-C4'-P energy: -14.477 tors. eta vs tors. theta energy: -3.611 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: 1, replica: 2 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -233.435349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.435349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.515518 (E_RNA) where: Base-Base interactions energy: -129.204 where: short stacking energy: -87.263 Base-Backbone interact. energy: -0.002 local terms energy: -104.309766 where: bonds (distance) C4'-P energy: -22.213 bonds (distance) P-C4' energy: -24.951 flat angles C4'-P-C4' energy: -22.458 flat angles P-C4'-P energy: -10.250 tors. eta vs tors. theta energy: -24.437 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: 5 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -219.515720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.515720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.536173 (E_RNA) where: Base-Base interactions energy: -115.938 where: short stacking energy: -78.056 Base-Backbone interact. energy: -0.014 local terms energy: -103.583918 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -20.769 flat angles P-C4'-P energy: -16.061 tors. eta vs tors. theta energy: -22.693 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: 1 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -223.774471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.774471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.833481 (E_RNA) where: Base-Base interactions energy: -127.352 where: short stacking energy: -71.941 Base-Backbone interact. energy: -0.111 local terms energy: -96.370340 where: bonds (distance) C4'-P energy: -21.221 bonds (distance) P-C4' energy: -20.414 flat angles C4'-P-C4' energy: -18.702 flat angles P-C4'-P energy: -16.103 tors. eta vs tors. theta energy: -19.929 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: 4, replica: 9 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -205.038695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.038695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.154787 (E_RNA) where: Base-Base interactions energy: -106.563 where: short stacking energy: -80.598 Base-Backbone interact. energy: -0.121 local terms energy: -98.470712 where: bonds (distance) C4'-P energy: -17.032 bonds (distance) P-C4' energy: -22.477 flat angles C4'-P-C4' energy: -24.284 flat angles P-C4'-P energy: -13.944 tors. eta vs tors. theta energy: -20.734 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: 84 Temperature: 1.100000 Total energy: -185.669809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.669809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.673693 (E_RNA) where: Base-Base interactions energy: -102.942 where: short stacking energy: -62.747 Base-Backbone interact. energy: -0.023 local terms energy: -82.709322 where: bonds (distance) C4'-P energy: -17.074 bonds (distance) P-C4' energy: -20.989 flat angles C4'-P-C4' energy: -16.774 flat angles P-C4'-P energy: -11.479 tors. eta vs tors. theta energy: -16.394 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: 84 Temperature: 1.150000 Total energy: -161.065859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.065859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.065859 (E_RNA) where: Base-Base interactions energy: -92.579 where: short stacking energy: -47.785 Base-Backbone interact. energy: -0.257 local terms energy: -68.229723 where: bonds (distance) C4'-P energy: -17.590 bonds (distance) P-C4' energy: -14.813 flat angles C4'-P-C4' energy: -18.564 flat angles P-C4'-P energy: -9.894 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: 7, replica: 6 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -162.958632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.958632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.958632 (E_RNA) where: Base-Base interactions energy: -84.645 where: short stacking energy: -53.086 Base-Backbone interact. energy: -0.397 local terms energy: -77.916404 where: bonds (distance) C4'-P energy: -17.639 bonds (distance) P-C4' energy: -18.607 flat angles C4'-P-C4' energy: -21.885 flat angles P-C4'-P energy: -12.535 tors. eta vs tors. theta energy: -7.250 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: 8, replica: 3 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -143.549635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.549635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.814850 (E_RNA) where: Base-Base interactions energy: -77.957 where: short stacking energy: -45.203 Base-Backbone interact. energy: -0.050 local terms energy: -65.808270 where: bonds (distance) C4'-P energy: -16.024 bonds (distance) P-C4' energy: -21.330 flat angles C4'-P-C4' energy: -16.776 flat angles P-C4'-P energy: -8.891 tors. eta vs tors. theta energy: -2.788 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: 9, replica: 4 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -150.147929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.147929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.147929 (E_RNA) where: Base-Base interactions energy: -75.609 where: short stacking energy: -45.525 Base-Backbone interact. energy: -0.177 local terms energy: -74.362132 where: bonds (distance) C4'-P energy: -17.444 bonds (distance) P-C4' energy: -17.377 flat angles C4'-P-C4' energy: -20.937 flat angles P-C4'-P energy: -7.979 tors. eta vs tors. theta energy: -10.625 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: 10, replica: 8 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -130.407073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.407073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.552399 (E_RNA) where: Base-Base interactions energy: -73.564 where: short stacking energy: -44.099 Base-Backbone interact. energy: -0.409 local terms energy: -56.579528 where: bonds (distance) C4'-P energy: -10.973 bonds (distance) P-C4' energy: -13.007 flat angles C4'-P-C4' energy: -13.461 flat angles P-C4'-P energy: -10.600 tors. eta vs tors. theta energy: -8.538 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: 2 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -227.625052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.625052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.625052 (E_RNA) where: Base-Base interactions energy: -126.650 where: short stacking energy: -74.652 Base-Backbone interact. energy: -0.239 local terms energy: -100.736879 where: bonds (distance) C4'-P energy: -22.407 bonds (distance) P-C4' energy: -24.557 flat angles C4'-P-C4' energy: -21.548 flat angles P-C4'-P energy: -13.163 tors. eta vs tors. theta energy: -19.062 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: 1 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -214.048316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.048316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.230511 (E_RNA) where: Base-Base interactions energy: -125.482 where: short stacking energy: -81.414 Base-Backbone interact. energy: -0.203 local terms energy: -88.544804 where: bonds (distance) C4'-P energy: -18.629 bonds (distance) P-C4' energy: -15.683 flat angles C4'-P-C4' energy: -24.610 flat angles P-C4'-P energy: -8.742 tors. eta vs tors. theta energy: -20.882 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: 3, replica: 5 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -212.376149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.376149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.729562 (E_RNA) where: Base-Base interactions energy: -116.516 where: short stacking energy: -71.182 Base-Backbone interact. energy: -0.067 local terms energy: -96.146881 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -14.658 flat angles C4'-P-C4' energy: -22.868 flat angles P-C4'-P energy: -17.518 tors. eta vs tors. theta energy: -18.414 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -184.616842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.616842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.616842 (E_RNA) where: Base-Base interactions energy: -99.306 where: short stacking energy: -64.656 Base-Backbone interact. energy: -0.136 local terms energy: -85.174629 where: bonds (distance) C4'-P energy: -23.939 bonds (distance) P-C4' energy: -19.587 flat angles C4'-P-C4' energy: -22.951 flat angles P-C4'-P energy: -10.231 tors. eta vs tors. theta energy: -8.468 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: 5, replica: 7 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -176.386514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.386514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.416109 (E_RNA) where: Base-Base interactions energy: -95.751 where: short stacking energy: -62.524 Base-Backbone interact. energy: -0.191 local terms energy: -80.474577 where: bonds (distance) C4'-P energy: -14.439 bonds (distance) P-C4' energy: -18.718 flat angles C4'-P-C4' energy: -20.880 flat angles P-C4'-P energy: -15.584 tors. eta vs tors. theta energy: -10.854 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: 85 Temperature: 1.150000 Total energy: -199.697046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.697046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.697046 (E_RNA) where: Base-Base interactions energy: -109.178 where: short stacking energy: -68.602 Base-Backbone interact. energy: -0.240 local terms energy: -90.279552 where: bonds (distance) C4'-P energy: -19.787 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -18.258 flat angles P-C4'-P energy: -12.140 tors. eta vs tors. theta energy: -17.271 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: 7, replica: 6 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -148.395191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.395191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.395191 (E_RNA) where: Base-Base interactions energy: -75.842 where: short stacking energy: -45.070 Base-Backbone interact. energy: -0.358 local terms energy: -72.195920 where: bonds (distance) C4'-P energy: -18.301 bonds (distance) P-C4' energy: -16.966 flat angles C4'-P-C4' energy: -16.787 flat angles P-C4'-P energy: -12.643 tors. eta vs tors. theta energy: -7.500 Dist. restrs. and SS energy: 0.000 (S_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: 85 Temperature: 1.250000 Total energy: -148.321350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.321350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.323423 (E_RNA) where: Base-Base interactions energy: -76.388 where: short stacking energy: -45.540 Base-Backbone interact. energy: -0.807 local terms energy: -71.128908 where: bonds (distance) C4'-P energy: -17.437 bonds (distance) P-C4' energy: -17.394 flat angles C4'-P-C4' energy: -20.613 flat angles P-C4'-P energy: -9.456 tors. eta vs tors. theta energy: -6.228 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: 3 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -132.869456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.869456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.889512 (E_RNA) where: Base-Base interactions energy: -64.048 where: short stacking energy: -38.156 Base-Backbone interact. energy: -0.780 local terms energy: -68.062204 where: bonds (distance) C4'-P energy: -19.059 bonds (distance) P-C4' energy: -14.794 flat angles C4'-P-C4' energy: -18.292 flat angles P-C4'-P energy: -9.683 tors. eta vs tors. theta energy: -6.235 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: 8 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -133.948567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.948567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.948567 (E_RNA) where: Base-Base interactions energy: -69.719 where: short stacking energy: -29.907 Base-Backbone interact. energy: -0.220 local terms energy: -64.009369 where: bonds (distance) C4'-P energy: -17.197 bonds (distance) P-C4' energy: -18.876 flat angles C4'-P-C4' energy: -13.326 flat angles P-C4'-P energy: -13.979 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: 1, replica: 1 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -234.433697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.433697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.472529 (E_RNA) where: Base-Base interactions energy: -131.930 where: short stacking energy: -85.860 Base-Backbone interact. energy: -0.013 local terms energy: -102.530052 where: bonds (distance) C4'-P energy: -21.125 bonds (distance) P-C4' energy: -21.199 flat angles C4'-P-C4' energy: -21.216 flat angles P-C4'-P energy: -14.568 tors. eta vs tors. theta energy: -24.423 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: 2 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -227.680181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.680181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.683028 (E_RNA) where: Base-Base interactions energy: -128.666 where: short stacking energy: -83.983 Base-Backbone interact. energy: 0.360 local terms energy: -99.376609 where: bonds (distance) C4'-P energy: -19.998 bonds (distance) P-C4' energy: -22.721 flat angles C4'-P-C4' energy: -23.029 flat angles P-C4'-P energy: -9.014 tors. eta vs tors. theta energy: -24.615 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: 9 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -198.417575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.417575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.417575 (E_RNA) where: Base-Base interactions energy: -114.044 where: short stacking energy: -73.303 Base-Backbone interact. energy: -0.007 local terms energy: -84.366509 where: bonds (distance) C4'-P energy: -18.288 bonds (distance) P-C4' energy: -18.509 flat angles C4'-P-C4' energy: -18.681 flat angles P-C4'-P energy: -11.970 tors. eta vs tors. theta energy: -16.918 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -202.663014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.663014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.663014 (E_RNA) where: Base-Base interactions energy: -109.984 where: short stacking energy: -65.324 Base-Backbone interact. energy: -0.148 local terms energy: -92.530670 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -23.543 flat angles C4'-P-C4' energy: -17.901 flat angles P-C4'-P energy: -11.576 tors. eta vs tors. theta energy: -17.040 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: 86 Temperature: 1.100000 Total energy: -178.867510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.867510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.895806 (E_RNA) where: Base-Base interactions energy: -92.869 where: short stacking energy: -67.591 Base-Backbone interact. energy: -0.124 local terms energy: -85.903305 where: bonds (distance) C4'-P energy: -21.456 bonds (distance) P-C4' energy: -17.475 flat angles C4'-P-C4' energy: -15.833 flat angles P-C4'-P energy: -12.085 tors. eta vs tors. theta energy: -19.054 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: 86 Temperature: 1.150000 Total energy: -159.370282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.370282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.370282 (E_RNA) where: Base-Base interactions energy: -88.441 where: short stacking energy: -59.193 Base-Backbone interact. energy: -0.250 local terms energy: -70.679437 where: bonds (distance) C4'-P energy: -15.083 bonds (distance) P-C4' energy: -16.400 flat angles C4'-P-C4' energy: -21.188 flat angles P-C4'-P energy: -9.732 tors. eta vs tors. theta energy: -8.277 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: 7, replica: 4 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -167.224607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.224607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.560183 (E_RNA) where: Base-Base interactions energy: -90.874 where: short stacking energy: -52.755 Base-Backbone interact. energy: -0.116 local terms energy: -76.570821 where: bonds (distance) C4'-P energy: -13.528 bonds (distance) P-C4' energy: -20.948 flat angles C4'-P-C4' energy: -10.264 flat angles P-C4'-P energy: -17.949 tors. eta vs tors. theta energy: -13.883 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: 8, replica: 6 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -178.480523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.480523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.480523 (E_RNA) where: Base-Base interactions energy: -88.755 where: short stacking energy: -61.919 Base-Backbone interact. energy: -0.247 local terms energy: -89.478535 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -23.025 flat angles C4'-P-C4' energy: -17.905 flat angles P-C4'-P energy: -12.620 tors. eta vs tors. theta energy: -14.427 Dist. restrs. and SS energy: 0.000 (S_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: 86 Temperature: 1.300000 Total energy: -143.736437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.736437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.736437 (E_RNA) where: Base-Base interactions energy: -71.937 where: short stacking energy: -40.230 Base-Backbone interact. energy: -0.624 local terms energy: -71.175952 where: bonds (distance) C4'-P energy: -12.699 bonds (distance) P-C4' energy: -22.764 flat angles C4'-P-C4' energy: -15.963 flat angles P-C4'-P energy: -13.170 tors. eta vs tors. theta energy: -6.579 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: 10, replica: 3 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -142.714008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.714008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.714008 (E_RNA) where: Base-Base interactions energy: -67.924 where: short stacking energy: -40.392 Base-Backbone interact. energy: -0.085 local terms energy: -74.705259 where: bonds (distance) C4'-P energy: -17.883 bonds (distance) P-C4' energy: -18.833 flat angles C4'-P-C4' energy: -18.740 flat angles P-C4'-P energy: -9.764 tors. eta vs tors. theta energy: -9.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -232.642589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.642589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.665110 (E_RNA) where: Base-Base interactions energy: -128.349 where: short stacking energy: -88.050 Base-Backbone interact. energy: -0.573 local terms energy: -103.743613 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -20.163 flat angles C4'-P-C4' energy: -21.227 flat angles P-C4'-P energy: -16.847 tors. eta vs tors. theta energy: -22.722 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: 87 Temperature: 0.950000 Total energy: -205.474704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.474704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.578152 (E_RNA) where: Base-Base interactions energy: -107.919 where: short stacking energy: -68.115 Base-Backbone interact. energy: -0.079 local terms energy: -97.579771 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -20.908 flat angles C4'-P-C4' energy: -22.315 flat angles P-C4'-P energy: -15.839 tors. eta vs tors. theta energy: -15.534 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: 3, replica: 2 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -200.889398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.889398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.889398 (E_RNA) where: Base-Base interactions energy: -105.673 where: short stacking energy: -54.411 Base-Backbone interact. energy: -0.148 local terms energy: -95.068765 where: bonds (distance) C4'-P energy: -19.929 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -21.573 flat angles P-C4'-P energy: -17.261 tors. eta vs tors. theta energy: -12.172 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: 4, replica: 10 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -193.108192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.108192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.333317 (E_RNA) where: Base-Base interactions energy: -101.693 where: short stacking energy: -71.015 Base-Backbone interact. energy: -0.254 local terms energy: -91.386160 where: bonds (distance) C4'-P energy: -18.087 bonds (distance) P-C4' energy: -21.923 flat angles C4'-P-C4' energy: -19.543 flat angles P-C4'-P energy: -15.846 tors. eta vs tors. theta energy: -15.987 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -175.230501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.230501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.230501 (E_RNA) where: Base-Base interactions energy: -101.291 where: short stacking energy: -54.964 Base-Backbone interact. energy: -0.112 local terms energy: -73.827404 where: bonds (distance) C4'-P energy: -22.204 bonds (distance) P-C4' energy: -19.394 flat angles C4'-P-C4' energy: -16.435 flat angles P-C4'-P energy: -7.941 tors. eta vs tors. theta energy: -7.853 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -165.652764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.652764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.652764 (E_RNA) where: Base-Base interactions energy: -91.238 where: short stacking energy: -51.234 Base-Backbone interact. energy: -0.358 local terms energy: -74.057290 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -17.384 flat angles C4'-P-C4' energy: -17.531 flat angles P-C4'-P energy: -7.181 tors. eta vs tors. theta energy: -9.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -159.825306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.825306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.838344 (E_RNA) where: Base-Base interactions energy: -73.081 where: short stacking energy: -46.118 Base-Backbone interact. energy: -0.722 local terms energy: -86.034815 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -20.400 flat angles C4'-P-C4' energy: -20.150 flat angles P-C4'-P energy: -13.095 tors. eta vs tors. theta energy: -11.827 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: 6 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -159.504451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.504451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.520384 (E_RNA) where: Base-Base interactions energy: -90.066 where: short stacking energy: -54.024 Base-Backbone interact. energy: 0.004 local terms energy: -69.457998 where: bonds (distance) C4'-P energy: -18.982 bonds (distance) P-C4' energy: -15.024 flat angles C4'-P-C4' energy: -17.208 flat angles P-C4'-P energy: -9.935 tors. eta vs tors. theta energy: -8.309 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: 8 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -136.697617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.697617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.958051 (E_RNA) where: Base-Base interactions energy: -72.364 where: short stacking energy: -33.077 Base-Backbone interact. energy: -0.872 local terms energy: -63.722250 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -14.424 flat angles C4'-P-C4' energy: -15.509 flat angles P-C4'-P energy: -6.678 tors. eta vs tors. theta energy: -5.733 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: 3 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -147.422764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.422764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.464181 (E_RNA) where: Base-Base interactions energy: -79.774 where: short stacking energy: -41.639 Base-Backbone interact. energy: -0.395 local terms energy: -67.296061 where: bonds (distance) C4'-P energy: -14.360 bonds (distance) P-C4' energy: -17.375 flat angles C4'-P-C4' energy: -14.551 flat angles P-C4'-P energy: -10.904 tors. eta vs tors. theta energy: -10.105 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: 1 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -238.936998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.936998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.961087 (E_RNA) where: Base-Base interactions energy: -135.418 where: short stacking energy: -91.229 Base-Backbone interact. energy: -0.044 local terms energy: -103.499119 where: bonds (distance) C4'-P energy: -20.529 bonds (distance) P-C4' energy: -21.837 flat angles C4'-P-C4' energy: -18.927 flat angles P-C4'-P energy: -15.653 tors. eta vs tors. theta energy: -26.552 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: 9 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -235.562163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.562163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.562163 (E_RNA) where: Base-Base interactions energy: -129.550 where: short stacking energy: -84.060 Base-Backbone interact. energy: -0.014 local terms energy: -105.998741 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -19.134 flat angles P-C4'-P energy: -14.426 tors. eta vs tors. theta energy: -26.272 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: 3, replica: 2 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -214.937577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.937577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.938550 (E_RNA) where: Base-Base interactions energy: -113.889 where: short stacking energy: -67.192 Base-Backbone interact. energy: -0.071 local terms energy: -100.978209 where: bonds (distance) C4'-P energy: -21.563 bonds (distance) P-C4' energy: -21.766 flat angles C4'-P-C4' energy: -20.954 flat angles P-C4'-P energy: -16.019 tors. eta vs tors. theta energy: -20.676 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: 10 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -192.504395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.504395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.504395 (E_RNA) where: Base-Base interactions energy: -107.448 where: short stacking energy: -67.647 Base-Backbone interact. energy: 1.599 local terms energy: -86.655620 where: bonds (distance) C4'-P energy: -17.989 bonds (distance) P-C4' energy: -19.102 flat angles C4'-P-C4' energy: -19.715 flat angles P-C4'-P energy: -14.798 tors. eta vs tors. theta energy: -15.051 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: 5, replica: 4 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -171.065218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.065218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.065218 (E_RNA) where: Base-Base interactions energy: -82.194 where: short stacking energy: -48.394 Base-Backbone interact. energy: -0.024 local terms energy: -88.847242 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -20.210 flat angles C4'-P-C4' energy: -18.442 flat angles P-C4'-P energy: -17.352 tors. eta vs tors. theta energy: -11.490 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: 6, replica: 5 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -175.251091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.251091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.394685 (E_RNA) where: Base-Base interactions energy: -89.163 where: short stacking energy: -53.723 Base-Backbone interact. energy: -0.106 local terms energy: -86.125710 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -23.479 flat angles C4'-P-C4' energy: -17.541 flat angles P-C4'-P energy: -11.967 tors. eta vs tors. theta energy: -8.448 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: 6 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -173.347891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.347891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.377813 (E_RNA) where: Base-Base interactions energy: -91.535 where: short stacking energy: -55.823 Base-Backbone interact. energy: -0.012 local terms energy: -81.831122 where: bonds (distance) C4'-P energy: -15.824 bonds (distance) P-C4' energy: -17.574 flat angles C4'-P-C4' energy: -19.099 flat angles P-C4'-P energy: -14.153 tors. eta vs tors. theta energy: -15.181 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: 7 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -160.633159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.633159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.704112 (E_RNA) where: Base-Base interactions energy: -84.659 where: short stacking energy: -44.393 Base-Backbone interact. energy: -0.264 local terms energy: -75.780212 where: bonds (distance) C4'-P energy: -16.789 bonds (distance) P-C4' energy: -18.306 flat angles C4'-P-C4' energy: -14.220 flat angles P-C4'-P energy: -12.351 tors. eta vs tors. theta energy: -14.114 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: 3 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -153.363036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.363036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.363036 (E_RNA) where: Base-Base interactions energy: -84.271 where: short stacking energy: -48.542 Base-Backbone interact. energy: -0.274 local terms energy: -68.818261 where: bonds (distance) C4'-P energy: -12.165 bonds (distance) P-C4' energy: -21.126 flat angles C4'-P-C4' energy: -17.540 flat angles P-C4'-P energy: -10.664 tors. eta vs tors. theta energy: -7.322 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: 10, replica: 8 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -130.493529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.493529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.502280 (E_RNA) where: Base-Base interactions energy: -62.310 where: short stacking energy: -35.834 Base-Backbone interact. energy: -0.179 local terms energy: -68.013518 where: bonds (distance) C4'-P energy: -20.454 bonds (distance) P-C4' energy: -20.104 flat angles C4'-P-C4' energy: -14.788 flat angles P-C4'-P energy: -9.575 tors. eta vs tors. theta energy: -3.092 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: 1 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -232.419147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.419147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.447029 (E_RNA) where: Base-Base interactions energy: -128.993 where: short stacking energy: -85.054 Base-Backbone interact. energy: -0.085 local terms energy: -103.368496 where: bonds (distance) C4'-P energy: -19.551 bonds (distance) P-C4' energy: -24.654 flat angles C4'-P-C4' energy: -20.856 flat angles P-C4'-P energy: -13.927 tors. eta vs tors. theta energy: -24.381 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: 2, replica: 9 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -243.645760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.645760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.662675 (E_RNA) where: Base-Base interactions energy: -140.042 where: short stacking energy: -96.298 Base-Backbone interact. energy: -0.022 local terms energy: -103.599156 where: bonds (distance) C4'-P energy: -20.491 bonds (distance) P-C4' energy: -19.676 flat angles C4'-P-C4' energy: -20.753 flat angles P-C4'-P energy: -16.111 tors. eta vs tors. theta energy: -26.569 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: 89 Temperature: 1.000000 Total energy: -211.514988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.514988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.514988 (E_RNA) where: Base-Base interactions energy: -119.583 where: short stacking energy: -80.663 Base-Backbone interact. energy: 0.363 local terms energy: -92.295489 where: bonds (distance) C4'-P energy: -16.327 bonds (distance) P-C4' energy: -22.710 flat angles C4'-P-C4' energy: -21.539 flat angles P-C4'-P energy: -12.392 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: 4, replica: 4 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -192.065203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.065203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.065203 (E_RNA) where: Base-Base interactions energy: -118.622 where: short stacking energy: -66.394 Base-Backbone interact. energy: -0.054 local terms energy: -73.389372 where: bonds (distance) C4'-P energy: -19.247 bonds (distance) P-C4' energy: -16.980 flat angles C4'-P-C4' energy: -13.820 flat angles P-C4'-P energy: -12.411 tors. eta vs tors. theta energy: -10.931 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: 5, replica: 10 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -190.376064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.376064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.376064 (E_RNA) where: Base-Base interactions energy: -105.009 where: short stacking energy: -64.308 Base-Backbone interact. energy: 0.230 local terms energy: -85.596550 where: bonds (distance) C4'-P energy: -19.062 bonds (distance) P-C4' energy: -22.815 flat angles C4'-P-C4' energy: -18.935 flat angles P-C4'-P energy: -10.500 tors. eta vs tors. theta energy: -14.286 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: 6, replica: 6 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -171.911058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.911058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.911058 (E_RNA) where: Base-Base interactions energy: -95.838 where: short stacking energy: -60.193 Base-Backbone interact. energy: -0.218 local terms energy: -75.855180 where: bonds (distance) C4'-P energy: -15.425 bonds (distance) P-C4' energy: -20.766 flat angles C4'-P-C4' energy: -20.269 flat angles P-C4'-P energy: -8.424 tors. eta vs tors. theta energy: -10.971 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: 7, replica: 5 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -162.324664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.324664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.608302 (E_RNA) where: Base-Base interactions energy: -91.062 where: short stacking energy: -50.301 Base-Backbone interact. energy: -0.033 local terms energy: -71.513151 where: bonds (distance) C4'-P energy: -16.943 bonds (distance) P-C4' energy: -18.981 flat angles C4'-P-C4' energy: -16.645 flat angles P-C4'-P energy: -8.443 tors. eta vs tors. theta energy: -10.500 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: 8, replica: 3 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -165.864233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.864233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.864233 (E_RNA) where: Base-Base interactions energy: -85.709 where: short stacking energy: -60.267 Base-Backbone interact. energy: -0.113 local terms energy: -80.042736 where: bonds (distance) C4'-P energy: -16.918 bonds (distance) P-C4' energy: -20.996 flat angles C4'-P-C4' energy: -17.361 flat angles P-C4'-P energy: -13.347 tors. eta vs tors. theta energy: -11.420 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: 9, replica: 7 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -142.007489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.007489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.088533 (E_RNA) where: Base-Base interactions energy: -78.146 where: short stacking energy: -45.342 Base-Backbone interact. energy: 0.014 local terms energy: -63.956738 where: bonds (distance) C4'-P energy: -17.726 bonds (distance) P-C4' energy: -12.871 flat angles C4'-P-C4' energy: -20.511 flat angles P-C4'-P energy: -6.758 tors. eta vs tors. theta energy: -6.090 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: 89 Temperature: 1.350000 Total energy: -133.006411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.006411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.013384 (E_RNA) where: Base-Base interactions energy: -64.069 where: short stacking energy: -38.085 Base-Backbone interact. energy: -0.901 local terms energy: -68.044024 where: bonds (distance) C4'-P energy: -17.414 bonds (distance) P-C4' energy: -16.067 flat angles C4'-P-C4' energy: -18.579 flat angles P-C4'-P energy: -9.401 tors. eta vs tors. theta energy: -6.582 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: 1 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -225.436120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.436120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.436120 (E_RNA) where: Base-Base interactions energy: -124.008 where: short stacking energy: -85.956 Base-Backbone interact. energy: -0.455 local terms energy: -100.973524 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -19.469 flat angles C4'-P-C4' energy: -21.862 flat angles P-C4'-P energy: -12.076 tors. eta vs tors. theta energy: -25.737 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: 2, replica: 9 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -214.922946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.922946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.947531 (E_RNA) where: Base-Base interactions energy: -119.880 where: short stacking energy: -79.991 Base-Backbone interact. energy: -0.145 local terms energy: -94.922122 where: bonds (distance) C4'-P energy: -17.887 bonds (distance) P-C4' energy: -18.321 flat angles C4'-P-C4' energy: -23.326 flat angles P-C4'-P energy: -16.547 tors. eta vs tors. theta energy: -18.841 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: 2 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -194.334809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.334809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.334809 (E_RNA) where: Base-Base interactions energy: -107.085 where: short stacking energy: -68.433 Base-Backbone interact. energy: 3.123 local terms energy: -90.372776 where: bonds (distance) C4'-P energy: -24.366 bonds (distance) P-C4' energy: -17.157 flat angles C4'-P-C4' energy: -21.943 flat angles P-C4'-P energy: -10.591 tors. eta vs tors. theta energy: -16.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -205.005533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.005533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.078924 (E_RNA) where: Base-Base interactions energy: -116.702 where: short stacking energy: -78.588 Base-Backbone interact. energy: -0.039 local terms energy: -88.337965 where: bonds (distance) C4'-P energy: -18.894 bonds (distance) P-C4' energy: -19.923 flat angles C4'-P-C4' energy: -20.878 flat angles P-C4'-P energy: -12.443 tors. eta vs tors. theta energy: -16.200 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: 6 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -178.975778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.975778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.030269 (E_RNA) where: Base-Base interactions energy: -88.433 where: short stacking energy: -60.275 Base-Backbone interact. energy: -0.493 local terms energy: -90.103804 where: bonds (distance) C4'-P energy: -14.614 bonds (distance) P-C4' energy: -19.195 flat angles C4'-P-C4' energy: -23.795 flat angles P-C4'-P energy: -13.688 tors. eta vs tors. theta energy: -18.811 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: 6, replica: 10 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -187.083686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.083686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.113646 (E_RNA) where: Base-Base interactions energy: -94.271 where: short stacking energy: -60.131 Base-Backbone interact. energy: -0.070 local terms energy: -92.773350 where: bonds (distance) C4'-P energy: -19.634 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -21.237 flat angles P-C4'-P energy: -16.133 tors. eta vs tors. theta energy: -10.302 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: 5 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -174.349556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.349556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.349556 (E_RNA) where: Base-Base interactions energy: -98.526 where: short stacking energy: -55.873 Base-Backbone interact. energy: -0.318 local terms energy: -75.506099 where: bonds (distance) C4'-P energy: -21.473 bonds (distance) P-C4' energy: -14.099 flat angles C4'-P-C4' energy: -18.394 flat angles P-C4'-P energy: -10.432 tors. eta vs tors. theta energy: -11.107 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: 8, replica: 3 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -148.499220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.499220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.555329 (E_RNA) where: Base-Base interactions energy: -76.316 where: short stacking energy: -46.391 Base-Backbone interact. energy: -0.045 local terms energy: -72.194454 where: bonds (distance) C4'-P energy: -16.406 bonds (distance) P-C4' energy: -18.743 flat angles C4'-P-C4' energy: -20.553 flat angles P-C4'-P energy: -7.467 tors. eta vs tors. theta energy: -9.025 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: 90 Temperature: 1.300000 Total energy: -146.919405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.919405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.981990 (E_RNA) where: Base-Base interactions energy: -79.089 where: short stacking energy: -42.040 Base-Backbone interact. energy: -0.159 local terms energy: -67.733997 where: bonds (distance) C4'-P energy: -16.000 bonds (distance) P-C4' energy: -17.088 flat angles C4'-P-C4' energy: -19.140 flat angles P-C4'-P energy: -8.535 tors. eta vs tors. theta energy: -6.971 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: 7 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -129.274579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.274579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.280680 (E_RNA) where: Base-Base interactions energy: -60.147 where: short stacking energy: -37.119 Base-Backbone interact. energy: -0.078 local terms energy: -69.055884 where: bonds (distance) C4'-P energy: -13.954 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -19.301 flat angles P-C4'-P energy: -9.288 tors. eta vs tors. theta energy: -3.930 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: 91 Temperature: 0.900000 Total energy: -229.904536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.904536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.974404 (E_RNA) where: Base-Base interactions energy: -122.136 where: short stacking energy: -70.977 Base-Backbone interact. energy: -0.118 local terms energy: -107.719811 where: bonds (distance) C4'-P energy: -22.499 bonds (distance) P-C4' energy: -22.556 flat angles C4'-P-C4' energy: -23.190 flat angles P-C4'-P energy: -16.231 tors. eta vs tors. theta energy: -23.244 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: 2, replica: 9 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -221.798385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.798385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.839839 (E_RNA) where: Base-Base interactions energy: -132.543 where: short stacking energy: -84.933 Base-Backbone interact. energy: -0.130 local terms energy: -89.166995 where: bonds (distance) C4'-P energy: -18.956 bonds (distance) P-C4' energy: -19.716 flat angles C4'-P-C4' energy: -18.215 flat angles P-C4'-P energy: -8.797 tors. eta vs tors. theta energy: -23.483 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: 2 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -219.323767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.323767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.323767 (E_RNA) where: Base-Base interactions energy: -124.969 where: short stacking energy: -81.548 Base-Backbone interact. energy: -0.559 local terms energy: -93.795225 where: bonds (distance) C4'-P energy: -15.272 bonds (distance) P-C4' energy: -21.737 flat angles C4'-P-C4' energy: -20.870 flat angles P-C4'-P energy: -10.206 tors. eta vs tors. theta energy: -25.710 Dist. restrs. and SS energy: 0.000 (S_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: 91 Temperature: 1.050000 Total energy: -197.977471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.977471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.064430 (E_RNA) where: Base-Base interactions energy: -103.695 where: short stacking energy: -73.297 Base-Backbone interact. energy: 0.190 local terms energy: -94.559100 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -20.870 flat angles C4'-P-C4' energy: -16.174 flat angles P-C4'-P energy: -11.866 tors. eta vs tors. theta energy: -23.758 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: 5, replica: 4 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -170.929585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.929585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.996806 (E_RNA) where: Base-Base interactions energy: -88.600 where: short stacking energy: -62.259 Base-Backbone interact. energy: -0.256 local terms energy: -82.140879 where: bonds (distance) C4'-P energy: -13.266 bonds (distance) P-C4' energy: -22.623 flat angles C4'-P-C4' energy: -15.526 flat angles P-C4'-P energy: -13.425 tors. eta vs tors. theta energy: -17.300 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: 10 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -176.915013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.915013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.915013 (E_RNA) where: Base-Base interactions energy: -98.631 where: short stacking energy: -64.750 Base-Backbone interact. energy: -0.033 local terms energy: -78.250883 where: bonds (distance) C4'-P energy: -8.514 bonds (distance) P-C4' energy: -22.008 flat angles C4'-P-C4' energy: -18.322 flat angles P-C4'-P energy: -13.474 tors. eta vs tors. theta energy: -15.931 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: 7, replica: 5 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -166.239413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.239413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.259488 (E_RNA) where: Base-Base interactions energy: -95.671 where: short stacking energy: -55.894 Base-Backbone interact. energy: -0.180 local terms energy: -70.407872 where: bonds (distance) C4'-P energy: -10.642 bonds (distance) P-C4' energy: -21.631 flat angles C4'-P-C4' energy: -19.690 flat angles P-C4'-P energy: -7.922 tors. eta vs tors. theta energy: -10.522 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: 8, replica: 3 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -151.838250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.838250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.931618 (E_RNA) where: Base-Base interactions energy: -78.765 where: short stacking energy: -51.019 Base-Backbone interact. energy: -0.127 local terms energy: -73.039824 where: bonds (distance) C4'-P energy: -18.040 bonds (distance) P-C4' energy: -20.967 flat angles C4'-P-C4' energy: -17.261 flat angles P-C4'-P energy: -5.942 tors. eta vs tors. theta energy: -10.829 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: 8 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -137.522760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.522760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.753236 (E_RNA) where: Base-Base interactions energy: -66.082 where: short stacking energy: -32.977 Base-Backbone interact. energy: -0.563 local terms energy: -71.107880 where: bonds (distance) C4'-P energy: -21.622 bonds (distance) P-C4' energy: -23.107 flat angles C4'-P-C4' energy: -12.531 flat angles P-C4'-P energy: -9.758 tors. eta vs tors. theta energy: -4.090 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: 10, replica: 7 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -128.547874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.547874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.547874 (E_RNA) where: Base-Base interactions energy: -73.884 where: short stacking energy: -49.494 Base-Backbone interact. energy: -0.085 local terms energy: -54.578613 where: bonds (distance) C4'-P energy: -14.430 bonds (distance) P-C4' energy: -11.707 flat angles C4'-P-C4' energy: -16.406 flat angles P-C4'-P energy: -5.522 tors. eta vs tors. theta energy: -6.514 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: 1, replica: 9 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -242.511360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.511360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.511360 (E_RNA) where: Base-Base interactions energy: -137.735 where: short stacking energy: -94.596 Base-Backbone interact. energy: -0.007 local terms energy: -104.769213 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -23.039 flat angles P-C4'-P energy: -10.590 tors. eta vs tors. theta energy: -26.899 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: 2, replica: 1 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -217.104622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.104622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.105151 (E_RNA) where: Base-Base interactions energy: -119.702 where: short stacking energy: -75.901 Base-Backbone interact. energy: -0.120 local terms energy: -97.283104 where: bonds (distance) C4'-P energy: -20.198 bonds (distance) P-C4' energy: -20.430 flat angles C4'-P-C4' energy: -19.045 flat angles P-C4'-P energy: -13.313 tors. eta vs tors. theta energy: -24.296 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: 92 Temperature: 1.000000 Total energy: -210.218216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.218216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.218216 (E_RNA) where: Base-Base interactions energy: -123.292 where: short stacking energy: -77.973 Base-Backbone interact. energy: -0.045 local terms energy: -86.880438 where: bonds (distance) C4'-P energy: -17.527 bonds (distance) P-C4' energy: -21.720 flat angles C4'-P-C4' energy: -19.390 flat angles P-C4'-P energy: -8.146 tors. eta vs tors. theta energy: -20.098 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: 4, replica: 6 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -197.432444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.432444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.432444 (E_RNA) where: Base-Base interactions energy: -104.810 where: short stacking energy: -74.114 Base-Backbone interact. energy: -0.032 local terms energy: -92.590463 where: bonds (distance) C4'-P energy: -18.483 bonds (distance) P-C4' energy: -18.516 flat angles C4'-P-C4' energy: -22.272 flat angles P-C4'-P energy: -13.693 tors. eta vs tors. theta energy: -19.626 Dist. restrs. and SS energy: 0.000 (S_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: -202.993005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.993005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.993005 (E_RNA) where: Base-Base interactions energy: -115.185 where: short stacking energy: -71.543 Base-Backbone interact. energy: -0.116 local terms energy: -87.692205 where: bonds (distance) C4'-P energy: -14.729 bonds (distance) P-C4' energy: -22.201 flat angles C4'-P-C4' energy: -20.967 flat angles P-C4'-P energy: -12.288 tors. eta vs tors. theta energy: -17.507 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: 6, replica: 10 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -164.891182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.891182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.924582 (E_RNA) where: Base-Base interactions energy: -87.662 where: short stacking energy: -54.002 Base-Backbone interact. energy: 0.093 local terms energy: -77.355007 where: bonds (distance) C4'-P energy: -19.579 bonds (distance) P-C4' energy: -21.389 flat angles C4'-P-C4' energy: -15.599 flat angles P-C4'-P energy: -10.416 tors. eta vs tors. theta energy: -10.370 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: 3 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -166.610681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.610681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.622001 (E_RNA) where: Base-Base interactions energy: -85.807 where: short stacking energy: -58.031 Base-Backbone interact. energy: 0.905 local terms energy: -81.719184 where: bonds (distance) C4'-P energy: -20.669 bonds (distance) P-C4' energy: -20.602 flat angles C4'-P-C4' energy: -19.934 flat angles P-C4'-P energy: -7.624 tors. eta vs tors. theta energy: -12.890 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: 5 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -160.378723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.378723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.378723 (E_RNA) where: Base-Base interactions energy: -80.987 where: short stacking energy: -50.264 Base-Backbone interact. energy: -0.154 local terms energy: -79.237130 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -20.864 flat angles C4'-P-C4' energy: -18.495 flat angles P-C4'-P energy: -7.897 tors. eta vs tors. theta energy: -9.166 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: 9, replica: 8 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -139.515597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.515597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.788759 (E_RNA) where: Base-Base interactions energy: -60.620 where: short stacking energy: -42.084 Base-Backbone interact. energy: -0.321 local terms energy: -78.848214 where: bonds (distance) C4'-P energy: -20.533 bonds (distance) P-C4' energy: -22.114 flat angles C4'-P-C4' energy: -12.654 flat angles P-C4'-P energy: -13.045 tors. eta vs tors. theta energy: -10.502 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -169.994667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.994667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.994667 (E_RNA) where: Base-Base interactions energy: -87.149 where: short stacking energy: -54.170 Base-Backbone interact. energy: -0.225 local terms energy: -82.621318 where: bonds (distance) C4'-P energy: -18.793 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -20.743 flat angles P-C4'-P energy: -10.170 tors. eta vs tors. theta energy: -9.264 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: 1, replica: 9 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -260.705563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.705563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.708889 (E_RNA) where: Base-Base interactions energy: -145.434 where: short stacking energy: -100.597 Base-Backbone interact. energy: -0.134 local terms energy: -115.141134 where: bonds (distance) C4'-P energy: -22.552 bonds (distance) P-C4' energy: -21.320 flat angles C4'-P-C4' energy: -25.509 flat angles P-C4'-P energy: -14.012 tors. eta vs tors. theta energy: -31.748 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: 2 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -228.116940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.116940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.116940 (E_RNA) where: Base-Base interactions energy: -131.210 where: short stacking energy: -83.030 Base-Backbone interact. energy: -0.055 local terms energy: -96.852345 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -19.344 flat angles C4'-P-C4' energy: -17.301 flat angles P-C4'-P energy: -18.175 tors. eta vs tors. theta energy: -20.911 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: 3, replica: 1 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -211.882039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.882039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.928968 (E_RNA) where: Base-Base interactions energy: -121.291 where: short stacking energy: -80.741 Base-Backbone interact. energy: -0.111 local terms energy: -90.526611 where: bonds (distance) C4'-P energy: -15.615 bonds (distance) P-C4' energy: -17.015 flat angles C4'-P-C4' energy: -23.449 flat angles P-C4'-P energy: -15.375 tors. eta vs tors. theta energy: -19.072 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: 4, replica: 6 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -193.079332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.079332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.079332 (E_RNA) where: Base-Base interactions energy: -105.788 where: short stacking energy: -66.897 Base-Backbone interact. energy: -0.203 local terms energy: -87.088826 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -16.383 flat angles C4'-P-C4' energy: -21.577 flat angles P-C4'-P energy: -13.675 tors. eta vs tors. theta energy: -13.795 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: 5, replica: 4 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -191.977910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.977910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.998420 (E_RNA) where: Base-Base interactions energy: -104.289 where: short stacking energy: -59.999 Base-Backbone interact. energy: -0.193 local terms energy: -87.515924 where: bonds (distance) C4'-P energy: -18.961 bonds (distance) P-C4' energy: -23.508 flat angles C4'-P-C4' energy: -16.729 flat angles P-C4'-P energy: -12.517 tors. eta vs tors. theta energy: -15.802 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: 3 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -178.148771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.148771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.151116 (E_RNA) where: Base-Base interactions energy: -89.435 where: short stacking energy: -55.735 Base-Backbone interact. energy: -0.431 local terms energy: -88.285411 where: bonds (distance) C4'-P energy: -23.094 bonds (distance) P-C4' energy: -22.054 flat angles C4'-P-C4' energy: -19.419 flat angles P-C4'-P energy: -8.448 tors. eta vs tors. theta energy: -15.270 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: 93 Temperature: 1.200000 Total energy: -169.870421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.870421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.984331 (E_RNA) where: Base-Base interactions energy: -92.725 where: short stacking energy: -53.299 Base-Backbone interact. energy: 1.134 local terms energy: -78.393636 where: bonds (distance) C4'-P energy: -18.662 bonds (distance) P-C4' energy: -22.339 flat angles C4'-P-C4' energy: -14.551 flat angles P-C4'-P energy: -7.267 tors. eta vs tors. theta energy: -15.575 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: 8, replica: 5 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -148.278009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.278009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.364785 (E_RNA) where: Base-Base interactions energy: -71.441 where: short stacking energy: -44.174 Base-Backbone interact. energy: -0.200 local terms energy: -76.723222 where: bonds (distance) C4'-P energy: -14.407 bonds (distance) P-C4' energy: -22.620 flat angles C4'-P-C4' energy: -17.670 flat angles P-C4'-P energy: -11.007 tors. eta vs tors. theta energy: -11.020 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: 8 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -147.513376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.513376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.513376 (E_RNA) where: Base-Base interactions energy: -78.736 where: short stacking energy: -47.566 Base-Backbone interact. energy: 0.663 local terms energy: -69.440736 where: bonds (distance) C4'-P energy: -17.771 bonds (distance) P-C4' energy: -20.915 flat angles C4'-P-C4' energy: -16.907 flat angles P-C4'-P energy: -7.277 tors. eta vs tors. theta energy: -6.572 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -129.768189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.768189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.793104 (E_RNA) where: Base-Base interactions energy: -66.243 where: short stacking energy: -34.550 Base-Backbone interact. energy: -0.314 local terms energy: -63.236022 where: bonds (distance) C4'-P energy: -21.395 bonds (distance) P-C4' energy: -18.589 flat angles C4'-P-C4' energy: -13.881 flat angles P-C4'-P energy: -10.753 tors. eta vs tors. theta energy: 1.382 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: 9 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -252.020197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.020197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.020197 (E_RNA) where: Base-Base interactions energy: -141.111 where: short stacking energy: -104.271 Base-Backbone interact. energy: -0.159 local terms energy: -110.751038 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -23.669 flat angles C4'-P-C4' energy: -23.399 flat angles P-C4'-P energy: -14.610 tors. eta vs tors. theta energy: -26.176 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: 2, replica: 2 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -227.407291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.407291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.407291 (E_RNA) where: Base-Base interactions energy: -129.193 where: short stacking energy: -89.790 Base-Backbone interact. energy: -0.064 local terms energy: -98.150430 where: bonds (distance) C4'-P energy: -17.715 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -18.913 flat angles P-C4'-P energy: -14.940 tors. eta vs tors. theta energy: -23.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -220.103571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.103571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.103571 (E_RNA) where: Base-Base interactions energy: -128.583 where: short stacking energy: -79.044 Base-Backbone interact. energy: 0.907 local terms energy: -92.427975 where: bonds (distance) C4'-P energy: -15.373 bonds (distance) P-C4' energy: -22.226 flat angles C4'-P-C4' energy: -21.042 flat angles P-C4'-P energy: -14.276 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: 94 Temperature: 1.050000 Total energy: -200.901824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.901824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.909873 (E_RNA) where: Base-Base interactions energy: -107.489 where: short stacking energy: -61.993 Base-Backbone interact. energy: -0.285 local terms energy: -93.135780 where: bonds (distance) C4'-P energy: -15.829 bonds (distance) P-C4' energy: -21.058 flat angles C4'-P-C4' energy: -20.183 flat angles P-C4'-P energy: -18.029 tors. eta vs tors. theta energy: -18.037 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: 4 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -199.222099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.222099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.249856 (E_RNA) where: Base-Base interactions energy: -119.582 where: short stacking energy: -72.375 Base-Backbone interact. energy: -0.033 local terms energy: -79.635687 where: bonds (distance) C4'-P energy: -20.462 bonds (distance) P-C4' energy: -16.409 flat angles C4'-P-C4' energy: -18.449 flat angles P-C4'-P energy: -10.754 tors. eta vs tors. theta energy: -13.561 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: 3 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -170.233257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.233257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.349619 (E_RNA) where: Base-Base interactions energy: -94.106 where: short stacking energy: -55.135 Base-Backbone interact. energy: -0.250 local terms energy: -75.993670 where: bonds (distance) C4'-P energy: -18.169 bonds (distance) P-C4' energy: -21.503 flat angles C4'-P-C4' energy: -14.708 flat angles P-C4'-P energy: -9.061 tors. eta vs tors. theta energy: -12.552 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: 7, replica: 5 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -154.238660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.238660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.238660 (E_RNA) where: Base-Base interactions energy: -81.301 where: short stacking energy: -50.220 Base-Backbone interact. energy: -0.215 local terms energy: -72.722401 where: bonds (distance) C4'-P energy: -20.057 bonds (distance) P-C4' energy: -12.827 flat angles C4'-P-C4' energy: -17.676 flat angles P-C4'-P energy: -13.054 tors. eta vs tors. theta energy: -9.108 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: 10 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -154.768333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.768333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.920945 (E_RNA) where: Base-Base interactions energy: -77.988 where: short stacking energy: -41.339 Base-Backbone interact. energy: -0.039 local terms energy: -76.893911 where: bonds (distance) C4'-P energy: -17.618 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -15.238 flat angles P-C4'-P energy: -10.709 tors. eta vs tors. theta energy: -12.467 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: 9, replica: 7 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -147.600756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.600756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.600756 (E_RNA) where: Base-Base interactions energy: -77.992 where: short stacking energy: -46.037 Base-Backbone interact. energy: 0.042 local terms energy: -69.650197 where: bonds (distance) C4'-P energy: -18.938 bonds (distance) P-C4' energy: -18.252 flat angles C4'-P-C4' energy: -12.889 flat angles P-C4'-P energy: -11.328 tors. eta vs tors. theta energy: -8.243 Dist. restrs. and SS energy: -0.000 (S_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: -133.484151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.484151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.576866 (E_RNA) where: Base-Base interactions energy: -64.936 where: short stacking energy: -39.667 Base-Backbone interact. energy: -0.338 local terms energy: -68.303157 where: bonds (distance) C4'-P energy: -17.402 bonds (distance) P-C4' energy: -19.658 flat angles C4'-P-C4' energy: -16.931 flat angles P-C4'-P energy: -9.630 tors. eta vs tors. theta energy: -4.682 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: 9 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -246.231365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.231365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.231365 (E_RNA) where: Base-Base interactions energy: -141.781 where: short stacking energy: -94.708 Base-Backbone interact. energy: -0.075 local terms energy: -104.375932 where: bonds (distance) C4'-P energy: -22.370 bonds (distance) P-C4' energy: -22.651 flat angles C4'-P-C4' energy: -19.468 flat angles P-C4'-P energy: -14.849 tors. eta vs tors. theta energy: -25.037 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: 2, replica: 1 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -229.661132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.661132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.661132 (E_RNA) where: Base-Base interactions energy: -123.240 where: short stacking energy: -79.012 Base-Backbone interact. energy: 0.025 local terms energy: -106.446704 where: bonds (distance) C4'-P energy: -20.452 bonds (distance) P-C4' energy: -24.171 flat angles C4'-P-C4' energy: -22.670 flat angles P-C4'-P energy: -18.238 tors. eta vs tors. theta energy: -20.917 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: 3, replica: 2 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -217.751091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.751091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.751091 (E_RNA) where: Base-Base interactions energy: -118.050 where: short stacking energy: -78.912 Base-Backbone interact. energy: 0.060 local terms energy: -99.760796 where: bonds (distance) C4'-P energy: -20.618 bonds (distance) P-C4' energy: -22.040 flat angles C4'-P-C4' energy: -18.776 flat angles P-C4'-P energy: -12.204 tors. eta vs tors. theta energy: -26.123 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: 4, replica: 6 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -181.277076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.277076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.277076 (E_RNA) where: Base-Base interactions energy: -93.370 where: short stacking energy: -65.163 Base-Backbone interact. energy: -0.046 local terms energy: -87.860802 where: bonds (distance) C4'-P energy: -19.843 bonds (distance) P-C4' energy: -21.572 flat angles C4'-P-C4' energy: -22.141 flat angles P-C4'-P energy: -14.395 tors. eta vs tors. theta energy: -9.911 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: 5, replica: 4 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -181.339572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.339572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.479285 (E_RNA) where: Base-Base interactions energy: -89.020 where: short stacking energy: -68.027 Base-Backbone interact. energy: -0.248 local terms energy: -92.211434 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -20.694 flat angles C4'-P-C4' energy: -18.521 flat angles P-C4'-P energy: -14.946 tors. eta vs tors. theta energy: -17.541 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: 3 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -181.241466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.241466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.241466 (E_RNA) where: Base-Base interactions energy: -89.631 where: short stacking energy: -56.763 Base-Backbone interact. energy: -0.045 local terms energy: -91.566105 where: bonds (distance) C4'-P energy: -24.416 bonds (distance) P-C4' energy: -19.254 flat angles C4'-P-C4' energy: -19.877 flat angles P-C4'-P energy: -11.441 tors. eta vs tors. theta energy: -16.577 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: 7, replica: 5 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -156.239756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.239756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.262813 (E_RNA) where: Base-Base interactions energy: -75.667 where: short stacking energy: -46.104 Base-Backbone interact. energy: -0.028 local terms energy: -80.567685 where: bonds (distance) C4'-P energy: -18.628 bonds (distance) P-C4' energy: -19.270 flat angles C4'-P-C4' energy: -23.665 flat angles P-C4'-P energy: -11.287 tors. eta vs tors. theta energy: -7.717 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: 10 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -145.089060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.089060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.089060 (E_RNA) where: Base-Base interactions energy: -76.856 where: short stacking energy: -54.143 Base-Backbone interact. energy: -0.364 local terms energy: -67.868759 where: bonds (distance) C4'-P energy: -17.384 bonds (distance) P-C4' energy: -19.575 flat angles C4'-P-C4' energy: -18.787 flat angles P-C4'-P energy: -4.472 tors. eta vs tors. theta energy: -7.652 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: 9, replica: 7 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -154.280433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.280433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.298768 (E_RNA) where: Base-Base interactions energy: -75.182 where: short stacking energy: -49.573 Base-Backbone interact. energy: 0.230 local terms energy: -79.346318 where: bonds (distance) C4'-P energy: -15.881 bonds (distance) P-C4' energy: -17.710 flat angles C4'-P-C4' energy: -21.177 flat angles P-C4'-P energy: -12.556 tors. eta vs tors. theta energy: -12.022 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: 8 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -148.644416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.644416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.644416 (E_RNA) where: Base-Base interactions energy: -76.117 where: short stacking energy: -44.905 Base-Backbone interact. energy: -0.278 local terms energy: -72.249342 where: bonds (distance) C4'-P energy: -15.068 bonds (distance) P-C4' energy: -21.023 flat angles C4'-P-C4' energy: -19.715 flat angles P-C4'-P energy: -9.558 tors. eta vs tors. theta energy: -6.885 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -248.081033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.081033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.242224 (E_RNA) where: Base-Base interactions energy: -137.778 where: short stacking energy: -93.292 Base-Backbone interact. energy: 0.522 local terms energy: -110.986361 where: bonds (distance) C4'-P energy: -20.454 bonds (distance) P-C4' energy: -24.246 flat angles C4'-P-C4' energy: -19.749 flat angles P-C4'-P energy: -16.264 tors. eta vs tors. theta energy: -30.273 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: 2, replica: 9 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -216.320194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.320194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.327660 (E_RNA) where: Base-Base interactions energy: -121.376 where: short stacking energy: -72.735 Base-Backbone interact. energy: -0.186 local terms energy: -94.765370 where: bonds (distance) C4'-P energy: -17.495 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -19.684 flat angles P-C4'-P energy: -16.897 tors. eta vs tors. theta energy: -16.522 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: 96 Temperature: 1.000000 Total energy: -230.256702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.256702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.305069 (E_RNA) where: Base-Base interactions energy: -128.413 where: short stacking energy: -92.942 Base-Backbone interact. energy: -0.122 local terms energy: -101.770378 where: bonds (distance) C4'-P energy: -17.549 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -22.966 flat angles P-C4'-P energy: -12.504 tors. eta vs tors. theta energy: -31.239 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: 2 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -205.607331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.607331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.624684 (E_RNA) where: Base-Base interactions energy: -106.828 where: short stacking energy: -66.003 Base-Backbone interact. energy: 0.192 local terms energy: -98.988188 where: bonds (distance) C4'-P energy: -22.909 bonds (distance) P-C4' energy: -21.125 flat angles C4'-P-C4' energy: -22.908 flat angles P-C4'-P energy: -17.633 tors. eta vs tors. theta energy: -14.413 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: 3 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -199.531749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.531749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.630955 (E_RNA) where: Base-Base interactions energy: -103.092 where: short stacking energy: -70.543 Base-Backbone interact. energy: -0.048 local terms energy: -96.491222 where: bonds (distance) C4'-P energy: -19.816 bonds (distance) P-C4' energy: -21.477 flat angles C4'-P-C4' energy: -19.333 flat angles P-C4'-P energy: -14.422 tors. eta vs tors. theta energy: -21.443 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: 4 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -185.564676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.564676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.564676 (E_RNA) where: Base-Base interactions energy: -96.281 where: short stacking energy: -63.637 Base-Backbone interact. energy: -0.105 local terms energy: -89.178657 where: bonds (distance) C4'-P energy: -19.455 bonds (distance) P-C4' energy: -21.827 flat angles C4'-P-C4' energy: -18.205 flat angles P-C4'-P energy: -14.420 tors. eta vs tors. theta energy: -15.272 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: 7, replica: 5 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -164.320699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.320699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.320699 (E_RNA) where: Base-Base interactions energy: -88.584 where: short stacking energy: -65.558 Base-Backbone interact. energy: -0.056 local terms energy: -75.680041 where: bonds (distance) C4'-P energy: -17.803 bonds (distance) P-C4' energy: -21.461 flat angles C4'-P-C4' energy: -18.844 flat angles P-C4'-P energy: -8.053 tors. eta vs tors. theta energy: -9.519 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: 8, replica: 10 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -158.175457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.175457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.213769 (E_RNA) where: Base-Base interactions energy: -83.555 where: short stacking energy: -51.267 Base-Backbone interact. energy: 0.140 local terms energy: -74.798645 where: bonds (distance) C4'-P energy: -16.655 bonds (distance) P-C4' energy: -22.382 flat angles C4'-P-C4' energy: -16.911 flat angles P-C4'-P energy: -12.706 tors. eta vs tors. theta energy: -6.145 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: 7 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -149.616951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.616951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.616951 (E_RNA) where: Base-Base interactions energy: -72.101 where: short stacking energy: -47.461 Base-Backbone interact. energy: -0.098 local terms energy: -77.417940 where: bonds (distance) C4'-P energy: -18.172 bonds (distance) P-C4' energy: -20.414 flat angles C4'-P-C4' energy: -14.249 flat angles P-C4'-P energy: -13.753 tors. eta vs tors. theta energy: -10.830 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: 10, replica: 8 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -130.332876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.332876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.493038 (E_RNA) where: Base-Base interactions energy: -63.486 where: short stacking energy: -38.346 Base-Backbone interact. energy: -0.527 local terms energy: -66.479706 where: bonds (distance) C4'-P energy: -18.816 bonds (distance) P-C4' energy: -14.262 flat angles C4'-P-C4' energy: -19.695 flat angles P-C4'-P energy: -10.691 tors. eta vs tors. theta energy: -3.016 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: 1, replica: 1 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -236.752257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.752257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.752257 (E_RNA) where: Base-Base interactions energy: -130.947 where: short stacking energy: -91.408 Base-Backbone interact. energy: -0.002 local terms energy: -105.803421 where: bonds (distance) C4'-P energy: -20.111 bonds (distance) P-C4' energy: -16.914 flat angles C4'-P-C4' energy: -23.347 flat angles P-C4'-P energy: -14.902 tors. eta vs tors. theta energy: -30.531 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: 2, replica: 9 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -233.411719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.411719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.411719 (E_RNA) where: Base-Base interactions energy: -127.636 where: short stacking energy: -83.781 Base-Backbone interact. energy: -0.186 local terms energy: -105.590447 where: bonds (distance) C4'-P energy: -21.994 bonds (distance) P-C4' energy: -21.967 flat angles C4'-P-C4' energy: -21.844 flat angles P-C4'-P energy: -15.867 tors. eta vs tors. theta energy: -23.918 Dist. restrs. and SS energy: -0.000 (S_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: 97 Temperature: 1.000000 Total energy: -223.843303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.843303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.870497 (E_RNA) where: Base-Base interactions energy: -124.407 where: short stacking energy: -82.926 Base-Backbone interact. energy: -0.097 local terms energy: -99.367405 where: bonds (distance) C4'-P energy: -18.675 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -20.791 flat angles P-C4'-P energy: -9.615 tors. eta vs tors. theta energy: -27.205 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: 2 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -198.096596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.096596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.411404 (E_RNA) where: Base-Base interactions energy: -115.851 where: short stacking energy: -66.890 Base-Backbone interact. energy: -0.318 local terms energy: -82.242632 where: bonds (distance) C4'-P energy: -17.950 bonds (distance) P-C4' energy: -20.579 flat angles C4'-P-C4' energy: -17.993 flat angles P-C4'-P energy: -13.875 tors. eta vs tors. theta energy: -11.845 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: 5, replica: 3 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -169.289016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.289016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.446032 (E_RNA) where: Base-Base interactions energy: -84.440 where: short stacking energy: -53.353 Base-Backbone interact. energy: 0.296 local terms energy: -85.302110 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -19.690 flat angles C4'-P-C4' energy: -19.369 flat angles P-C4'-P energy: -14.743 tors. eta vs tors. theta energy: -8.459 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: 6, replica: 4 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -170.607632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.607632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.607632 (E_RNA) where: Base-Base interactions energy: -88.311 where: short stacking energy: -48.136 Base-Backbone interact. energy: -0.100 local terms energy: -82.196380 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -22.943 flat angles C4'-P-C4' energy: -17.903 flat angles P-C4'-P energy: -13.594 tors. eta vs tors. theta energy: -5.235 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: 7, replica: 5 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -186.376792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.376792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.420473 (E_RNA) where: Base-Base interactions energy: -109.949 where: short stacking energy: -67.440 Base-Backbone interact. energy: -0.213 local terms energy: -76.257675 where: bonds (distance) C4'-P energy: -14.244 bonds (distance) P-C4' energy: -18.808 flat angles C4'-P-C4' energy: -16.588 flat angles P-C4'-P energy: -12.786 tors. eta vs tors. theta energy: -13.833 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: 7 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -147.068345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.068345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.068345 (E_RNA) where: Base-Base interactions energy: -66.517 where: short stacking energy: -39.602 Base-Backbone interact. energy: 0.404 local terms energy: -80.955115 where: bonds (distance) C4'-P energy: -21.395 bonds (distance) P-C4' energy: -21.721 flat angles C4'-P-C4' energy: -13.450 flat angles P-C4'-P energy: -12.359 tors. eta vs tors. theta energy: -12.031 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: 9, replica: 10 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -150.917325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.917325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.917325 (E_RNA) where: Base-Base interactions energy: -76.320 where: short stacking energy: -41.002 Base-Backbone interact. energy: -0.300 local terms energy: -74.298064 where: bonds (distance) C4'-P energy: -14.480 bonds (distance) P-C4' energy: -21.584 flat angles C4'-P-C4' energy: -13.079 flat angles P-C4'-P energy: -16.170 tors. eta vs tors. theta energy: -8.986 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: 8 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -128.428991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.428991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.564699 (E_RNA) where: Base-Base interactions energy: -73.372 where: short stacking energy: -44.042 Base-Backbone interact. energy: -0.186 local terms energy: -55.006540 where: bonds (distance) C4'-P energy: -13.563 bonds (distance) P-C4' energy: -16.403 flat angles C4'-P-C4' energy: -20.261 flat angles P-C4'-P energy: 0.041 tors. eta vs tors. theta energy: -4.820 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: 1, replica: 9 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -229.020095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.020095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.049447 (E_RNA) where: Base-Base interactions energy: -126.778 where: short stacking energy: -84.714 Base-Backbone interact. energy: -0.107 local terms energy: -102.164713 where: bonds (distance) C4'-P energy: -17.506 bonds (distance) P-C4' energy: -21.308 flat angles C4'-P-C4' energy: -25.419 flat angles P-C4'-P energy: -15.995 tors. eta vs tors. theta energy: -21.937 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: 1 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -203.397723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.397723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.397723 (E_RNA) where: Base-Base interactions energy: -110.556 where: short stacking energy: -71.170 Base-Backbone interact. energy: -0.043 local terms energy: -92.798959 where: bonds (distance) C4'-P energy: -19.737 bonds (distance) P-C4' energy: -23.810 flat angles C4'-P-C4' energy: -20.505 flat angles P-C4'-P energy: -13.906 tors. eta vs tors. theta energy: -14.841 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: 3, replica: 2 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -207.092128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.092128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.128434 (E_RNA) where: Base-Base interactions energy: -117.385 where: short stacking energy: -77.673 Base-Backbone interact. energy: -0.042 local terms energy: -89.701778 where: bonds (distance) C4'-P energy: -14.866 bonds (distance) P-C4' energy: -21.279 flat angles C4'-P-C4' energy: -21.051 flat angles P-C4'-P energy: -12.756 tors. eta vs tors. theta energy: -19.750 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: 6 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -204.648282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.648282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.682097 (E_RNA) where: Base-Base interactions energy: -114.246 where: short stacking energy: -74.765 Base-Backbone interact. energy: -0.172 local terms energy: -90.263735 where: bonds (distance) C4'-P energy: -16.973 bonds (distance) P-C4' energy: -20.563 flat angles C4'-P-C4' energy: -18.743 flat angles P-C4'-P energy: -15.846 tors. eta vs tors. theta energy: -18.139 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: 4 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -185.551935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.551935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.668807 (E_RNA) where: Base-Base interactions energy: -111.807 where: short stacking energy: -64.318 Base-Backbone interact. energy: 0.926 local terms energy: -74.787833 where: bonds (distance) C4'-P energy: -14.270 bonds (distance) P-C4' energy: -18.660 flat angles C4'-P-C4' energy: -20.739 flat angles P-C4'-P energy: -5.549 tors. eta vs tors. theta energy: -15.570 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: 6, replica: 3 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -170.789579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.789579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.789579 (E_RNA) where: Base-Base interactions energy: -89.936 where: short stacking energy: -57.614 Base-Backbone interact. energy: -0.122 local terms energy: -80.731458 where: bonds (distance) C4'-P energy: -14.239 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -20.389 flat angles P-C4'-P energy: -8.480 tors. eta vs tors. theta energy: -15.889 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: 7, replica: 7 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -172.499964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.499964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.511973 (E_RNA) where: Base-Base interactions energy: -93.995 where: short stacking energy: -47.516 Base-Backbone interact. energy: 1.012 local terms energy: -79.529438 where: bonds (distance) C4'-P energy: -14.307 bonds (distance) P-C4' energy: -22.537 flat angles C4'-P-C4' energy: -21.609 flat angles P-C4'-P energy: -11.194 tors. eta vs tors. theta energy: -9.884 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: 5 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -154.312288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.312288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.450246 (E_RNA) where: Base-Base interactions energy: -77.052 where: short stacking energy: -42.747 Base-Backbone interact. energy: -0.319 local terms energy: -77.079570 where: bonds (distance) C4'-P energy: -18.326 bonds (distance) P-C4' energy: -22.778 flat angles C4'-P-C4' energy: -15.765 flat angles P-C4'-P energy: -13.048 tors. eta vs tors. theta energy: -7.163 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: 9, replica: 10 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -150.182579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.182579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.182579 (E_RNA) where: Base-Base interactions energy: -85.888 where: short stacking energy: -49.561 Base-Backbone interact. energy: -0.266 local terms energy: -64.028062 where: bonds (distance) C4'-P energy: -15.944 bonds (distance) P-C4' energy: -18.120 flat angles C4'-P-C4' energy: -11.381 flat angles P-C4'-P energy: -12.975 tors. eta vs tors. theta energy: -5.608 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: 10, replica: 8 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -128.850842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.850842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.927852 (E_RNA) where: Base-Base interactions energy: -67.749 where: short stacking energy: -43.490 Base-Backbone interact. energy: -0.229 local terms energy: -60.949338 where: bonds (distance) C4'-P energy: -16.087 bonds (distance) P-C4' energy: -15.781 flat angles C4'-P-C4' energy: -12.944 flat angles P-C4'-P energy: -12.846 tors. eta vs tors. theta energy: -3.290 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: 1, replica: 9 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -231.410060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.410060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.410060 (E_RNA) where: Base-Base interactions energy: -132.251 where: short stacking energy: -84.792 Base-Backbone interact. energy: 2.773 local terms energy: -101.931629 where: bonds (distance) C4'-P energy: -21.110 bonds (distance) P-C4' energy: -18.218 flat angles C4'-P-C4' energy: -24.000 flat angles P-C4'-P energy: -15.208 tors. eta vs tors. theta energy: -23.395 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -219.111547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.111547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.111547 (E_RNA) where: Base-Base interactions energy: -129.839 where: short stacking energy: -76.578 Base-Backbone interact. energy: -0.345 local terms energy: -88.927493 where: bonds (distance) C4'-P energy: -16.684 bonds (distance) P-C4' energy: -20.582 flat angles C4'-P-C4' energy: -18.816 flat angles P-C4'-P energy: -14.441 tors. eta vs tors. theta energy: -18.403 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: 3, replica: 2 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -198.039922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.039922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.089346 (E_RNA) where: Base-Base interactions energy: -105.014 where: short stacking energy: -70.628 Base-Backbone interact. energy: -0.108 local terms energy: -92.967564 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -22.685 flat angles C4'-P-C4' energy: -19.515 flat angles P-C4'-P energy: -13.267 tors. eta vs tors. theta energy: -16.487 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: 6 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -196.963851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.963851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.004904 (E_RNA) where: Base-Base interactions energy: -105.755 where: short stacking energy: -64.607 Base-Backbone interact. energy: -0.085 local terms energy: -91.165427 where: bonds (distance) C4'-P energy: -20.886 bonds (distance) P-C4' energy: -17.740 flat angles C4'-P-C4' energy: -19.504 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -13.419 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: 4 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -166.361083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.361083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.595045 (E_RNA) where: Base-Base interactions energy: -89.624 where: short stacking energy: -62.723 Base-Backbone interact. energy: -0.008 local terms energy: -76.962297 where: bonds (distance) C4'-P energy: -19.867 bonds (distance) P-C4' energy: -17.017 flat angles C4'-P-C4' energy: -18.265 flat angles P-C4'-P energy: -7.421 tors. eta vs tors. theta energy: -14.393 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: 6, replica: 7 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -172.868801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.868801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.069557 (E_RNA) where: Base-Base interactions energy: -97.099 where: short stacking energy: -59.116 Base-Backbone interact. energy: -0.115 local terms energy: -75.855187 where: bonds (distance) C4'-P energy: -16.761 bonds (distance) P-C4' energy: -17.310 flat angles C4'-P-C4' energy: -20.341 flat angles P-C4'-P energy: -12.303 tors. eta vs tors. theta energy: -9.140 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: 7, replica: 3 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -164.923321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.923321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.923321 (E_RNA) where: Base-Base interactions energy: -85.829 where: short stacking energy: -54.017 Base-Backbone interact. energy: -0.099 local terms energy: -78.995065 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -17.672 flat angles C4'-P-C4' energy: -20.857 flat angles P-C4'-P energy: -6.075 tors. eta vs tors. theta energy: -10.902 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: 10 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -150.158375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.158375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.158375 (E_RNA) where: Base-Base interactions energy: -80.377 where: short stacking energy: -52.518 Base-Backbone interact. energy: -0.148 local terms energy: -69.633012 where: bonds (distance) C4'-P energy: -13.324 bonds (distance) P-C4' energy: -20.828 flat angles C4'-P-C4' energy: -20.911 flat angles P-C4'-P energy: -7.565 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: 5 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -157.607151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.607151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.668110 (E_RNA) where: Base-Base interactions energy: -85.850 where: short stacking energy: -56.822 Base-Backbone interact. energy: -0.127 local terms energy: -71.691308 where: bonds (distance) C4'-P energy: -20.471 bonds (distance) P-C4' energy: -14.450 flat angles C4'-P-C4' energy: -13.032 flat angles P-C4'-P energy: -12.217 tors. eta vs tors. theta energy: -11.521 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: 8 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -147.732536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.732536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.732536 (E_RNA) where: Base-Base interactions energy: -82.332 where: short stacking energy: -44.893 Base-Backbone interact. energy: -0.171 local terms energy: -65.229870 where: bonds (distance) C4'-P energy: -13.345 bonds (distance) P-C4' energy: -14.108 flat angles C4'-P-C4' energy: -20.626 flat angles P-C4'-P energy: -12.356 tors. eta vs tors. theta energy: -4.795 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: 1, replica: 1 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -239.425613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.425613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.425613 (E_RNA) where: Base-Base interactions energy: -131.443 where: short stacking energy: -81.210 Base-Backbone interact. energy: -0.152 local terms energy: -107.830062 where: bonds (distance) C4'-P energy: -21.000 bonds (distance) P-C4' energy: -24.240 flat angles C4'-P-C4' energy: -20.991 flat angles P-C4'-P energy: -16.808 tors. eta vs tors. theta energy: -24.792 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -206.633070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.633070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.863247 (E_RNA) where: Base-Base interactions energy: -122.256 where: short stacking energy: -79.954 Base-Backbone interact. energy: -0.181 local terms energy: -84.427116 where: bonds (distance) C4'-P energy: -19.780 bonds (distance) P-C4' energy: -16.922 flat angles C4'-P-C4' energy: -20.764 flat angles P-C4'-P energy: -14.413 tors. eta vs tors. theta energy: -12.548 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: 3, replica: 6 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -205.877109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.877109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.930119 (E_RNA) where: Base-Base interactions energy: -114.338 where: short stacking energy: -79.277 Base-Backbone interact. energy: -0.252 local terms energy: -91.340032 where: bonds (distance) C4'-P energy: -18.993 bonds (distance) P-C4' energy: -16.141 flat angles C4'-P-C4' energy: -23.351 flat angles P-C4'-P energy: -14.461 tors. eta vs tors. theta energy: -18.394 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: 2 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -201.645546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.645546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.666655 (E_RNA) where: Base-Base interactions energy: -113.444 where: short stacking energy: -73.792 Base-Backbone interact. energy: -0.105 local terms energy: -88.117511 where: bonds (distance) C4'-P energy: -12.314 bonds (distance) P-C4' energy: -19.924 flat angles C4'-P-C4' energy: -22.370 flat angles P-C4'-P energy: -13.677 tors. eta vs tors. theta energy: -19.832 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: 7 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -159.410405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.410405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.451964 (E_RNA) where: Base-Base interactions energy: -79.208 where: short stacking energy: -45.725 Base-Backbone interact. energy: -0.321 local terms energy: -79.923360 where: bonds (distance) C4'-P energy: -20.794 bonds (distance) P-C4' energy: -23.237 flat angles C4'-P-C4' energy: -22.057 flat angles P-C4'-P energy: -12.052 tors. eta vs tors. theta energy: -1.784 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: 4 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -173.732535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.732535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.775930 (E_RNA) where: Base-Base interactions energy: -91.368 where: short stacking energy: -57.961 Base-Backbone interact. energy: -0.238 local terms energy: -82.169104 where: bonds (distance) C4'-P energy: -19.494 bonds (distance) P-C4' energy: -18.378 flat angles C4'-P-C4' energy: -14.843 flat angles P-C4'-P energy: -15.327 tors. eta vs tors. theta energy: -14.128 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: 3 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -163.827652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.827652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.844812 (E_RNA) where: Base-Base interactions energy: -89.616 where: short stacking energy: -52.179 Base-Backbone interact. energy: -0.211 local terms energy: -74.017049 where: bonds (distance) C4'-P energy: -17.689 bonds (distance) P-C4' energy: -19.269 flat angles C4'-P-C4' energy: -18.491 flat angles P-C4'-P energy: -9.465 tors. eta vs tors. theta energy: -9.103 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: 10 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -157.861781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.861781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.896666 (E_RNA) where: Base-Base interactions energy: -93.849 where: short stacking energy: -50.033 Base-Backbone interact. energy: -0.251 local terms energy: -63.797058 where: bonds (distance) C4'-P energy: -17.221 bonds (distance) P-C4' energy: -17.067 flat angles C4'-P-C4' energy: -15.120 flat angles P-C4'-P energy: -9.511 tors. eta vs tors. theta energy: -4.877 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: 100 Temperature: 1.300000 Total energy: -153.075561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.075561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.086359 (E_RNA) where: Base-Base interactions energy: -82.546 where: short stacking energy: -40.170 Base-Backbone interact. energy: 1.096 local terms energy: -71.636894 where: bonds (distance) C4'-P energy: -18.165 bonds (distance) P-C4' energy: -17.485 flat angles C4'-P-C4' energy: -18.206 flat angles P-C4'-P energy: -12.000 tors. eta vs tors. theta energy: -5.780 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: 8 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -135.949016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.949016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.164260 (E_RNA) where: Base-Base interactions energy: -61.113 where: short stacking energy: -32.663 Base-Backbone interact. energy: -0.153 local terms energy: -74.898862 where: bonds (distance) C4'-P energy: -12.149 bonds (distance) P-C4' energy: -18.876 flat angles C4'-P-C4' energy: -17.304 flat angles P-C4'-P energy: -14.293 tors. eta vs tors. theta energy: -12.277 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: 1 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -234.623441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.623441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.876181 (E_RNA) where: Base-Base interactions energy: -139.865 where: short stacking energy: -85.860 Base-Backbone interact. energy: -0.168 local terms energy: -94.842937 where: bonds (distance) C4'-P energy: -20.311 bonds (distance) P-C4' energy: -18.287 flat angles C4'-P-C4' energy: -17.852 flat angles P-C4'-P energy: -13.792 tors. eta vs tors. theta energy: -24.601 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: 2, replica: 6 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -231.288153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.288153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.288153 (E_RNA) where: Base-Base interactions energy: -124.293 where: short stacking energy: -83.698 Base-Backbone interact. energy: -0.026 local terms energy: -106.968858 where: bonds (distance) C4'-P energy: -24.842 bonds (distance) P-C4' energy: -21.662 flat angles C4'-P-C4' energy: -21.185 flat angles P-C4'-P energy: -18.290 tors. eta vs tors. theta energy: -20.989 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: 101 Temperature: 1.000000 Total energy: -187.105556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.105556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.105556 (E_RNA) where: Base-Base interactions energy: -98.667 where: short stacking energy: -59.534 Base-Backbone interact. energy: -0.152 local terms energy: -88.286313 where: bonds (distance) C4'-P energy: -22.855 bonds (distance) P-C4' energy: -19.031 flat angles C4'-P-C4' energy: -20.176 flat angles P-C4'-P energy: -13.824 tors. eta vs tors. theta energy: -12.401 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: 7 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -193.074742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.074742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.074742 (E_RNA) where: Base-Base interactions energy: -109.543 where: short stacking energy: -69.931 Base-Backbone interact. energy: -0.036 local terms energy: -83.496070 where: bonds (distance) C4'-P energy: -17.196 bonds (distance) P-C4' energy: -19.851 flat angles C4'-P-C4' energy: -18.883 flat angles P-C4'-P energy: -11.398 tors. eta vs tors. theta energy: -16.168 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: 5, replica: 2 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -188.852610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.852610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.852610 (E_RNA) where: Base-Base interactions energy: -100.023 where: short stacking energy: -58.439 Base-Backbone interact. energy: 0.215 local terms energy: -89.043957 where: bonds (distance) C4'-P energy: -19.188 bonds (distance) P-C4' energy: -22.069 flat angles C4'-P-C4' energy: -20.799 flat angles P-C4'-P energy: -14.151 tors. eta vs tors. theta energy: -12.837 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: 6, replica: 3 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -165.603131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.603131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.680532 (E_RNA) where: Base-Base interactions energy: -91.962 where: short stacking energy: -55.380 Base-Backbone interact. energy: 1.625 local terms energy: -75.343231 where: bonds (distance) C4'-P energy: -18.608 bonds (distance) P-C4' energy: -21.894 flat angles C4'-P-C4' energy: -17.645 flat angles P-C4'-P energy: -8.521 tors. eta vs tors. theta energy: -8.675 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: 4 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -158.574336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.574336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.574336 (E_RNA) where: Base-Base interactions energy: -84.936 where: short stacking energy: -45.838 Base-Backbone interact. energy: 2.402 local terms energy: -76.040377 where: bonds (distance) C4'-P energy: -14.245 bonds (distance) P-C4' energy: -21.068 flat angles C4'-P-C4' energy: -18.025 flat angles P-C4'-P energy: -13.823 tors. eta vs tors. theta energy: -8.879 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: 8, replica: 10 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -159.521739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.521739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.622226 (E_RNA) where: Base-Base interactions energy: -78.769 where: short stacking energy: -40.428 Base-Backbone interact. energy: 0.148 local terms energy: -81.001305 where: bonds (distance) C4'-P energy: -22.856 bonds (distance) P-C4' energy: -17.897 flat angles C4'-P-C4' energy: -17.607 flat angles P-C4'-P energy: -10.740 tors. eta vs tors. theta energy: -11.901 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: 9, replica: 5 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -164.814331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.814331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.814331 (E_RNA) where: Base-Base interactions energy: -89.880 where: short stacking energy: -50.541 Base-Backbone interact. energy: -0.247 local terms energy: -74.687173 where: bonds (distance) C4'-P energy: -21.339 bonds (distance) P-C4' energy: -20.069 flat angles C4'-P-C4' energy: -15.597 flat angles P-C4'-P energy: -8.129 tors. eta vs tors. theta energy: -9.553 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: 10, replica: 8 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -130.831027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.831027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.135742 (E_RNA) where: Base-Base interactions energy: -69.363 where: short stacking energy: -44.944 Base-Backbone interact. energy: -0.335 local terms energy: -61.437056 where: bonds (distance) C4'-P energy: -17.269 bonds (distance) P-C4' energy: -12.312 flat angles C4'-P-C4' energy: -19.424 flat angles P-C4'-P energy: -8.666 tors. eta vs tors. theta energy: -3.766 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: 6 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -236.031954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.031954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.049746 (E_RNA) where: Base-Base interactions energy: -133.634 where: short stacking energy: -91.154 Base-Backbone interact. energy: -0.002 local terms energy: -102.413799 where: bonds (distance) C4'-P energy: -16.276 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -20.329 flat angles P-C4'-P energy: -18.398 tors. eta vs tors. theta energy: -25.658 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: 1 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -231.331950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.331950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.365983 (E_RNA) where: Base-Base interactions energy: -136.950 where: short stacking energy: -82.786 Base-Backbone interact. energy: -0.047 local terms energy: -94.368872 where: bonds (distance) C4'-P energy: -18.574 bonds (distance) P-C4' energy: -17.616 flat angles C4'-P-C4' energy: -21.491 flat angles P-C4'-P energy: -10.051 tors. eta vs tors. theta energy: -26.636 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: 7 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -199.923151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.923151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.977413 (E_RNA) where: Base-Base interactions energy: -98.908 where: short stacking energy: -64.363 Base-Backbone interact. energy: -0.624 local terms energy: -100.445555 where: bonds (distance) C4'-P energy: -23.372 bonds (distance) P-C4' energy: -21.644 flat angles C4'-P-C4' energy: -24.263 flat angles P-C4'-P energy: -10.313 tors. eta vs tors. theta energy: -20.854 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: 102 Temperature: 1.050000 Total energy: -194.751465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.751465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.782499 (E_RNA) where: Base-Base interactions energy: -103.687 where: short stacking energy: -69.653 Base-Backbone interact. energy: -0.256 local terms energy: -90.839675 where: bonds (distance) C4'-P energy: -19.236 bonds (distance) P-C4' energy: -21.566 flat angles C4'-P-C4' energy: -17.330 flat angles P-C4'-P energy: -14.519 tors. eta vs tors. theta energy: -18.188 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: 3 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -199.693444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.693444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.843895 (E_RNA) where: Base-Base interactions energy: -107.079 where: short stacking energy: -69.579 Base-Backbone interact. energy: -0.790 local terms energy: -91.975452 where: bonds (distance) C4'-P energy: -10.365 bonds (distance) P-C4' energy: -25.906 flat angles C4'-P-C4' energy: -19.325 flat angles P-C4'-P energy: -13.497 tors. eta vs tors. theta energy: -22.883 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: 6, replica: 2 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -175.291486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.291486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.518720 (E_RNA) where: Base-Base interactions energy: -95.173 where: short stacking energy: -51.831 Base-Backbone interact. energy: 0.572 local terms energy: -80.917940 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -22.171 flat angles C4'-P-C4' energy: -16.178 flat angles P-C4'-P energy: -9.037 tors. eta vs tors. theta energy: -10.415 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) ================================== temp. level: 7, replica: 4 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -146.333855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.333855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.602072 (E_RNA) where: Base-Base interactions energy: -73.906 where: short stacking energy: -48.748 Base-Backbone interact. energy: -0.158 local terms energy: -72.538086 where: bonds (distance) C4'-P energy: -20.245 bonds (distance) P-C4' energy: -20.017 flat angles C4'-P-C4' energy: -10.107 flat angles P-C4'-P energy: -13.021 tors. eta vs tors. theta energy: -9.148 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: 8, replica: 10 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -146.875864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.875864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.905725 (E_RNA) where: Base-Base interactions energy: -85.297 where: short stacking energy: -55.613 Base-Backbone interact. energy: -0.683 local terms energy: -60.926358 where: bonds (distance) C4'-P energy: -12.570 bonds (distance) P-C4' energy: -15.987 flat angles C4'-P-C4' energy: -16.588 flat angles P-C4'-P energy: -6.295 tors. eta vs tors. theta energy: -9.486 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: 5 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -146.861180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.861180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.861180 (E_RNA) where: Base-Base interactions energy: -76.068 where: short stacking energy: -40.409 Base-Backbone interact. energy: -0.349 local terms energy: -70.445049 where: bonds (distance) C4'-P energy: -19.684 bonds (distance) P-C4' energy: -20.014 flat angles C4'-P-C4' energy: -14.321 flat angles P-C4'-P energy: -9.475 tors. eta vs tors. theta energy: -6.951 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: 10, replica: 8 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -144.148466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.148466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.148466 (E_RNA) where: Base-Base interactions energy: -76.935 where: short stacking energy: -41.091 Base-Backbone interact. energy: -0.397 local terms energy: -66.816350 where: bonds (distance) C4'-P energy: -15.793 bonds (distance) P-C4' energy: -18.790 flat angles C4'-P-C4' energy: -15.348 flat angles P-C4'-P energy: -13.244 tors. eta vs tors. theta energy: -3.641 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: 1, replica: 6 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -236.393818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.393818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.393818 (E_RNA) where: Base-Base interactions energy: -127.281 where: short stacking energy: -89.321 Base-Backbone interact. energy: -0.101 local terms energy: -109.012040 where: bonds (distance) C4'-P energy: -23.799 bonds (distance) P-C4' energy: -19.778 flat angles C4'-P-C4' energy: -23.490 flat angles P-C4'-P energy: -11.919 tors. eta vs tors. theta energy: -30.027 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: 2, replica: 1 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -225.837300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.837300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.865753 (E_RNA) where: Base-Base interactions energy: -125.097 where: short stacking energy: -82.078 Base-Backbone interact. energy: -0.201 local terms energy: -100.567796 where: bonds (distance) C4'-P energy: -19.056 bonds (distance) P-C4' energy: -21.578 flat angles C4'-P-C4' energy: -27.108 flat angles P-C4'-P energy: -13.383 tors. eta vs tors. theta energy: -19.443 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: 103 Temperature: 1.000000 Total energy: -196.173754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.173754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.194516 (E_RNA) where: Base-Base interactions energy: -114.844 where: short stacking energy: -61.895 Base-Backbone interact. energy: -0.145 local terms energy: -81.205906 where: bonds (distance) C4'-P energy: -17.473 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -20.522 flat angles P-C4'-P energy: -14.084 tors. eta vs tors. theta energy: -8.276 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: 9 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -194.486947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.486947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.027588 (E_RNA) where: Base-Base interactions energy: -100.581 where: short stacking energy: -64.648 Base-Backbone interact. energy: -0.223 local terms energy: -94.223274 where: bonds (distance) C4'-P energy: -20.565 bonds (distance) P-C4' energy: -24.060 flat angles C4'-P-C4' energy: -18.186 flat angles P-C4'-P energy: -14.232 tors. eta vs tors. theta energy: -17.181 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -159.800321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.800321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.800321 (E_RNA) where: Base-Base interactions energy: -90.640 where: short stacking energy: -52.848 Base-Backbone interact. energy: 0.564 local terms energy: -69.723881 where: bonds (distance) C4'-P energy: -20.454 bonds (distance) P-C4' energy: -15.391 flat angles C4'-P-C4' energy: -15.860 flat angles P-C4'-P energy: -13.117 tors. eta vs tors. theta energy: -4.902 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: 6, replica: 2 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -164.657268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.657268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.743170 (E_RNA) where: Base-Base interactions energy: -89.557 where: short stacking energy: -59.749 Base-Backbone interact. energy: -0.188 local terms energy: -74.998494 where: bonds (distance) C4'-P energy: -12.754 bonds (distance) P-C4' energy: -17.877 flat angles C4'-P-C4' energy: -20.043 flat angles P-C4'-P energy: -5.751 tors. eta vs tors. theta energy: -18.575 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: 7, replica: 4 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -155.826453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.826453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.826453 (E_RNA) where: Base-Base interactions energy: -88.928 where: short stacking energy: -57.289 Base-Backbone interact. energy: -0.117 local terms energy: -66.781377 where: bonds (distance) C4'-P energy: -11.527 bonds (distance) P-C4' energy: -18.071 flat angles C4'-P-C4' energy: -15.982 flat angles P-C4'-P energy: -9.469 tors. eta vs tors. theta energy: -11.732 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: 8, replica: 5 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -157.309944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.309944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.312204 (E_RNA) where: Base-Base interactions energy: -79.962 where: short stacking energy: -51.825 Base-Backbone interact. energy: -0.079 local terms energy: -77.270894 where: bonds (distance) C4'-P energy: -16.205 bonds (distance) P-C4' energy: -22.201 flat angles C4'-P-C4' energy: -14.930 flat angles P-C4'-P energy: -9.424 tors. eta vs tors. theta energy: -14.512 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: 10 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -152.604003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.604003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.604003 (E_RNA) where: Base-Base interactions energy: -78.795 where: short stacking energy: -48.094 Base-Backbone interact. energy: -0.359 local terms energy: -73.450005 where: bonds (distance) C4'-P energy: -17.246 bonds (distance) P-C4' energy: -20.760 flat angles C4'-P-C4' energy: -20.824 flat angles P-C4'-P energy: -10.606 tors. eta vs tors. theta energy: -4.013 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: 10, replica: 8 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -139.857859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.857859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.900196 (E_RNA) where: Base-Base interactions energy: -68.235 where: short stacking energy: -39.478 Base-Backbone interact. energy: -0.217 local terms energy: -71.448016 where: bonds (distance) C4'-P energy: -18.778 bonds (distance) P-C4' energy: -15.586 flat angles C4'-P-C4' energy: -15.335 flat angles P-C4'-P energy: -11.039 tors. eta vs tors. theta energy: -10.710 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: 1 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -239.566970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.566970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.566970 (E_RNA) where: Base-Base interactions energy: -131.610 where: short stacking energy: -82.809 Base-Backbone interact. energy: 0.417 local terms energy: -108.373963 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -20.942 flat angles C4'-P-C4' energy: -22.843 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -24.769 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: 2, replica: 6 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -222.395112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.395112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.671751 (E_RNA) where: Base-Base interactions energy: -127.185 where: short stacking energy: -77.922 Base-Backbone interact. energy: -0.084 local terms energy: -95.402135 where: bonds (distance) C4'-P energy: -20.100 bonds (distance) P-C4' energy: -21.228 flat angles C4'-P-C4' energy: -21.030 flat angles P-C4'-P energy: -13.154 tors. eta vs tors. theta energy: -19.890 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: 3, replica: 7 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -204.670859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.670859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.706380 (E_RNA) where: Base-Base interactions energy: -111.632 where: short stacking energy: -65.946 Base-Backbone interact. energy: -0.260 local terms energy: -92.814259 where: bonds (distance) C4'-P energy: -18.041 bonds (distance) P-C4' energy: -21.256 flat angles C4'-P-C4' energy: -17.889 flat angles P-C4'-P energy: -15.519 tors. eta vs tors. theta energy: -20.110 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: 104 Temperature: 1.050000 Total energy: -180.642222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.642222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.704977 (E_RNA) where: Base-Base interactions energy: -95.078 where: short stacking energy: -53.947 Base-Backbone interact. energy: -1.097 local terms energy: -84.530328 where: bonds (distance) C4'-P energy: -17.616 bonds (distance) P-C4' energy: -24.195 flat angles C4'-P-C4' energy: -23.239 flat angles P-C4'-P energy: -7.404 tors. eta vs tors. theta energy: -12.076 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: 5, replica: 2 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -178.368693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.368693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.434443 (E_RNA) where: Base-Base interactions energy: -99.966 where: short stacking energy: -59.757 Base-Backbone interact. energy: -0.064 local terms energy: -78.403988 where: bonds (distance) C4'-P energy: -15.370 bonds (distance) P-C4' energy: -21.896 flat angles C4'-P-C4' energy: -14.351 flat angles P-C4'-P energy: -13.667 tors. eta vs tors. theta energy: -13.120 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: 104 Temperature: 1.150000 Total energy: -168.174535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.174535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.174535 (E_RNA) where: Base-Base interactions energy: -86.516 where: short stacking energy: -53.591 Base-Backbone interact. energy: 0.077 local terms energy: -81.735603 where: bonds (distance) C4'-P energy: -20.185 bonds (distance) P-C4' energy: -18.548 flat angles C4'-P-C4' energy: -16.417 flat angles P-C4'-P energy: -11.213 tors. eta vs tors. theta energy: -15.374 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: 7, replica: 5 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -172.342611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.342611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.374555 (E_RNA) where: Base-Base interactions energy: -100.692 where: short stacking energy: -55.166 Base-Backbone interact. energy: 0.199 local terms energy: -71.882030 where: bonds (distance) C4'-P energy: -14.005 bonds (distance) P-C4' energy: -16.818 flat angles C4'-P-C4' energy: -17.085 flat angles P-C4'-P energy: -14.755 tors. eta vs tors. theta energy: -9.218 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: 4 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -138.217005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.217005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.357656 (E_RNA) where: Base-Base interactions energy: -76.429 where: short stacking energy: -44.182 Base-Backbone interact. energy: -0.124 local terms energy: -61.803984 where: bonds (distance) C4'-P energy: -15.230 bonds (distance) P-C4' energy: -20.860 flat angles C4'-P-C4' energy: -18.242 flat angles P-C4'-P energy: -6.245 tors. eta vs tors. theta energy: -1.226 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: 8 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -137.323292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.323292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.440998 (E_RNA) where: Base-Base interactions energy: -68.021 where: short stacking energy: -45.790 Base-Backbone interact. energy: -0.166 local terms energy: -69.254233 where: bonds (distance) C4'-P energy: -15.596 bonds (distance) P-C4' energy: -15.993 flat angles C4'-P-C4' energy: -19.607 flat angles P-C4'-P energy: -10.297 tors. eta vs tors. theta energy: -7.761 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: 10 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -131.650095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.650095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.691603 (E_RNA) where: Base-Base interactions energy: -75.524 where: short stacking energy: -40.152 Base-Backbone interact. energy: 1.130 local terms energy: -57.298408 where: bonds (distance) C4'-P energy: -13.762 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -13.788 flat angles P-C4'-P energy: -3.024 tors. eta vs tors. theta energy: -4.520 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: 1 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -244.102549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.102549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.102549 (E_RNA) where: Base-Base interactions energy: -137.513 where: short stacking energy: -91.964 Base-Backbone interact. energy: -0.019 local terms energy: -106.570468 where: bonds (distance) C4'-P energy: -20.210 bonds (distance) P-C4' energy: -20.518 flat angles C4'-P-C4' energy: -25.051 flat angles P-C4'-P energy: -14.405 tors. eta vs tors. theta energy: -26.386 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: 2, replica: 7 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -211.349588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.349588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.356912 (E_RNA) where: Base-Base interactions energy: -121.051 where: short stacking energy: -77.295 Base-Backbone interact. energy: -0.117 local terms energy: -90.189158 where: bonds (distance) C4'-P energy: -19.841 bonds (distance) P-C4' energy: -21.207 flat angles C4'-P-C4' energy: -19.550 flat angles P-C4'-P energy: -10.512 tors. eta vs tors. theta energy: -19.078 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: 105 Temperature: 1.000000 Total energy: -225.864049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.864049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.864049 (E_RNA) where: Base-Base interactions energy: -120.882 where: short stacking energy: -82.269 Base-Backbone interact. energy: -0.148 local terms energy: -104.834227 where: bonds (distance) C4'-P energy: -21.451 bonds (distance) P-C4' energy: -21.838 flat angles C4'-P-C4' energy: -23.552 flat angles P-C4'-P energy: -14.127 tors. eta vs tors. theta energy: -23.866 Dist. restrs. and SS energy: 0.000 (S_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: 105 Temperature: 1.050000 Total energy: -198.860470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.860470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.529938 (E_RNA) where: Base-Base interactions energy: -112.238 where: short stacking energy: -65.347 Base-Backbone interact. energy: -0.095 local terms energy: -87.197212 where: bonds (distance) C4'-P energy: -17.391 bonds (distance) P-C4' energy: -21.850 flat angles C4'-P-C4' energy: -14.681 flat angles P-C4'-P energy: -12.349 tors. eta vs tors. theta energy: -20.926 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -176.389266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.389266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.389266 (E_RNA) where: Base-Base interactions energy: -89.189 where: short stacking energy: -44.738 Base-Backbone interact. energy: -0.212 local terms energy: -86.988112 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -20.431 flat angles C4'-P-C4' energy: -20.988 flat angles P-C4'-P energy: -13.444 tors. eta vs tors. theta energy: -11.572 Dist. restrs. and SS energy: -0.000 (S_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: 105 Temperature: 1.150000 Total energy: -163.280084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.280084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.295398 (E_RNA) where: Base-Base interactions energy: -85.602 where: short stacking energy: -49.116 Base-Backbone interact. energy: -0.559 local terms energy: -77.133874 where: bonds (distance) C4'-P energy: -21.647 bonds (distance) P-C4' energy: -23.912 flat angles C4'-P-C4' energy: -15.910 flat angles P-C4'-P energy: -7.785 tors. eta vs tors. theta energy: -7.879 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: 105 Temperature: 1.200000 Total energy: -169.648341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.648341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.732630 (E_RNA) where: Base-Base interactions energy: -85.009 where: short stacking energy: -54.485 Base-Backbone interact. energy: -0.169 local terms energy: -84.554478 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -17.950 flat angles C4'-P-C4' energy: -15.632 flat angles P-C4'-P energy: -15.224 tors. eta vs tors. theta energy: -13.865 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: 8, replica: 8 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -150.742707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.742707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.763461 (E_RNA) where: Base-Base interactions energy: -75.362 where: short stacking energy: -38.233 Base-Backbone interact. energy: -0.245 local terms energy: -75.156670 where: bonds (distance) C4'-P energy: -19.941 bonds (distance) P-C4' energy: -20.785 flat angles C4'-P-C4' energy: -24.131 flat angles P-C4'-P energy: -6.603 tors. eta vs tors. theta energy: -3.697 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: 105 Temperature: 1.300000 Total energy: -140.628272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.628272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.628272 (E_RNA) where: Base-Base interactions energy: -73.948 where: short stacking energy: -46.530 Base-Backbone interact. energy: -0.230 local terms energy: -66.449459 where: bonds (distance) C4'-P energy: -15.983 bonds (distance) P-C4' energy: -21.160 flat angles C4'-P-C4' energy: -18.508 flat angles P-C4'-P energy: -7.876 tors. eta vs tors. theta energy: -2.922 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: 105 Temperature: 1.350000 Total energy: -149.153824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.153824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.336633 (E_RNA) where: Base-Base interactions energy: -77.812 where: short stacking energy: -36.022 Base-Backbone interact. energy: 0.767 local terms energy: -72.291899 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -17.417 flat angles C4'-P-C4' energy: -19.105 flat angles P-C4'-P energy: -6.034 tors. eta vs tors. theta energy: -8.019 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: 1, replica: 1 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -237.571053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.571053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.571053 (E_RNA) where: Base-Base interactions energy: -133.604 where: short stacking energy: -84.956 Base-Backbone interact. energy: -0.064 local terms energy: -103.903685 where: bonds (distance) C4'-P energy: -19.518 bonds (distance) P-C4' energy: -24.643 flat angles C4'-P-C4' energy: -21.083 flat angles P-C4'-P energy: -12.913 tors. eta vs tors. theta energy: -25.747 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -218.871805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.871805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.893426 (E_RNA) where: Base-Base interactions energy: -120.302 where: short stacking energy: -77.164 Base-Backbone interact. energy: -0.287 local terms energy: -98.304527 where: bonds (distance) C4'-P energy: -21.385 bonds (distance) P-C4' energy: -22.158 flat angles C4'-P-C4' energy: -18.383 flat angles P-C4'-P energy: -16.133 tors. eta vs tors. theta energy: -20.246 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: 3, replica: 6 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -214.219420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.219420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.384739 (E_RNA) where: Base-Base interactions energy: -121.347 where: short stacking energy: -77.375 Base-Backbone interact. energy: -0.310 local terms energy: -92.727540 where: bonds (distance) C4'-P energy: -17.631 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -18.821 flat angles P-C4'-P energy: -13.040 tors. eta vs tors. theta energy: -18.948 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: 4, replica: 2 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -202.376179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.376179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.399208 (E_RNA) where: Base-Base interactions energy: -112.278 where: short stacking energy: -67.251 Base-Backbone interact. energy: -0.174 local terms energy: -89.947044 where: bonds (distance) C4'-P energy: -22.706 bonds (distance) P-C4' energy: -16.745 flat angles C4'-P-C4' energy: -17.262 flat angles P-C4'-P energy: -15.116 tors. eta vs tors. theta energy: -18.117 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: 106 Temperature: 1.100000 Total energy: -179.581412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.581412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.644618 (E_RNA) where: Base-Base interactions energy: -91.372 where: short stacking energy: -60.043 Base-Backbone interact. energy: -0.427 local terms energy: -87.846151 where: bonds (distance) C4'-P energy: -17.995 bonds (distance) P-C4' energy: -18.621 flat angles C4'-P-C4' energy: -16.200 flat angles P-C4'-P energy: -18.398 tors. eta vs tors. theta energy: -16.632 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: 6, replica: 9 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -165.126857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.126857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.158138 (E_RNA) where: Base-Base interactions energy: -95.246 where: short stacking energy: -56.224 Base-Backbone interact. energy: -0.851 local terms energy: -69.061654 where: bonds (distance) C4'-P energy: -18.948 bonds (distance) P-C4' energy: -19.173 flat angles C4'-P-C4' energy: -17.137 flat angles P-C4'-P energy: -5.043 tors. eta vs tors. theta energy: -8.760 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: 8 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -164.989462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.989462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.989462 (E_RNA) where: Base-Base interactions energy: -80.760 where: short stacking energy: -44.817 Base-Backbone interact. energy: -0.310 local terms energy: -83.918649 where: bonds (distance) C4'-P energy: -19.869 bonds (distance) P-C4' energy: -21.630 flat angles C4'-P-C4' energy: -23.030 flat angles P-C4'-P energy: -12.994 tors. eta vs tors. theta energy: -6.396 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: 8, replica: 3 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -159.306069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.306069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.306069 (E_RNA) where: Base-Base interactions energy: -85.857 where: short stacking energy: -45.801 Base-Backbone interact. energy: -0.249 local terms energy: -73.199754 where: bonds (distance) C4'-P energy: -21.909 bonds (distance) P-C4' energy: -20.660 flat angles C4'-P-C4' energy: -13.936 flat angles P-C4'-P energy: -10.529 tors. eta vs tors. theta energy: -6.165 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: 9, replica: 4 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -140.603812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.603812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.603812 (E_RNA) where: Base-Base interactions energy: -68.047 where: short stacking energy: -37.183 Base-Backbone interact. energy: 0.008 local terms energy: -72.564900 where: bonds (distance) C4'-P energy: -17.606 bonds (distance) P-C4' energy: -15.910 flat angles C4'-P-C4' energy: -20.842 flat angles P-C4'-P energy: -12.537 tors. eta vs tors. theta energy: -5.669 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: 10, replica: 10 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -146.664303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.664303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.691992 (E_RNA) where: Base-Base interactions energy: -72.713 where: short stacking energy: -44.876 Base-Backbone interact. energy: -0.088 local terms energy: -73.891503 where: bonds (distance) C4'-P energy: -12.885 bonds (distance) P-C4' energy: -19.895 flat angles C4'-P-C4' energy: -14.713 flat angles P-C4'-P energy: -12.818 tors. eta vs tors. theta energy: -13.580 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: 107 Temperature: 0.900000 Total energy: -241.217720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.217720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.220265 (E_RNA) where: Base-Base interactions energy: -142.241 where: short stacking energy: -85.839 Base-Backbone interact. energy: -0.009 local terms energy: -98.970257 where: bonds (distance) C4'-P energy: -20.589 bonds (distance) P-C4' energy: -22.768 flat angles C4'-P-C4' energy: -22.527 flat angles P-C4'-P energy: -12.697 tors. eta vs tors. theta energy: -20.388 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: 107 Temperature: 0.950000 Total energy: -224.286892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.286892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.302795 (E_RNA) where: Base-Base interactions energy: -123.174 where: short stacking energy: -81.710 Base-Backbone interact. energy: 0.195 local terms energy: -101.324298 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -20.998 flat angles C4'-P-C4' energy: -18.254 flat angles P-C4'-P energy: -17.260 tors. eta vs tors. theta energy: -23.310 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: 107 Temperature: 1.000000 Total energy: -217.758667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.758667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.758667 (E_RNA) where: Base-Base interactions energy: -122.080 where: short stacking energy: -79.794 Base-Backbone interact. energy: 0.002 local terms energy: -95.680706 where: bonds (distance) C4'-P energy: -19.527 bonds (distance) P-C4' energy: -19.103 flat angles C4'-P-C4' energy: -22.074 flat angles P-C4'-P energy: -13.636 tors. eta vs tors. theta energy: -21.341 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: 4, replica: 2 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -201.671193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.671193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.689614 (E_RNA) where: Base-Base interactions energy: -115.164 where: short stacking energy: -75.486 Base-Backbone interact. energy: -0.059 local terms energy: -86.466699 where: bonds (distance) C4'-P energy: -15.810 bonds (distance) P-C4' energy: -19.080 flat angles C4'-P-C4' energy: -22.675 flat angles P-C4'-P energy: -9.399 tors. eta vs tors. theta energy: -19.504 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: 107 Temperature: 1.100000 Total energy: -168.898718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.898718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.898718 (E_RNA) where: Base-Base interactions energy: -87.392 where: short stacking energy: -54.448 Base-Backbone interact. energy: -0.281 local terms energy: -81.225152 where: bonds (distance) C4'-P energy: -17.044 bonds (distance) P-C4' energy: -22.301 flat angles C4'-P-C4' energy: -21.607 flat angles P-C4'-P energy: -13.276 tors. eta vs tors. theta energy: -6.997 Dist. restrs. and SS energy: -0.000 (S_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: -162.226406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.226406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.245634 (E_RNA) where: Base-Base interactions energy: -83.598 where: short stacking energy: -53.129 Base-Backbone interact. energy: -0.041 local terms energy: -78.606820 where: bonds (distance) C4'-P energy: -22.755 bonds (distance) P-C4' energy: -22.050 flat angles C4'-P-C4' energy: -16.809 flat angles P-C4'-P energy: -7.808 tors. eta vs tors. theta energy: -9.184 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: 9 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -156.628549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.628549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.628549 (E_RNA) where: Base-Base interactions energy: -87.082 where: short stacking energy: -54.760 Base-Backbone interact. energy: -0.338 local terms energy: -69.208771 where: bonds (distance) C4'-P energy: -20.537 bonds (distance) P-C4' energy: -19.612 flat angles C4'-P-C4' energy: -12.348 flat angles P-C4'-P energy: -10.829 tors. eta vs tors. theta energy: -5.882 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: 8, replica: 3 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -152.616086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.616086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.698928 (E_RNA) where: Base-Base interactions energy: -70.528 where: short stacking energy: -38.772 Base-Backbone interact. energy: -0.486 local terms energy: -81.685174 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -23.259 flat angles C4'-P-C4' energy: -19.896 flat angles P-C4'-P energy: -8.908 tors. eta vs tors. theta energy: -7.441 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: 4 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -142.643520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.643520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.768786 (E_RNA) where: Base-Base interactions energy: -67.784 where: short stacking energy: -38.213 Base-Backbone interact. energy: -0.111 local terms energy: -74.874038 where: bonds (distance) C4'-P energy: -15.022 bonds (distance) P-C4' energy: -20.735 flat angles C4'-P-C4' energy: -16.311 flat angles P-C4'-P energy: -14.419 tors. eta vs tors. theta energy: -8.387 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: 10 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -137.970836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.970836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.047642 (E_RNA) where: Base-Base interactions energy: -68.545 where: short stacking energy: -32.476 Base-Backbone interact. energy: -0.371 local terms energy: -69.130740 where: bonds (distance) C4'-P energy: -10.634 bonds (distance) P-C4' energy: -22.207 flat angles C4'-P-C4' energy: -16.657 flat angles P-C4'-P energy: -13.711 tors. eta vs tors. theta energy: -5.921 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: 1, replica: 7 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -233.263227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.263227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.274980 (E_RNA) where: Base-Base interactions energy: -127.289 where: short stacking energy: -80.607 Base-Backbone interact. energy: -0.092 local terms energy: -105.893618 where: bonds (distance) C4'-P energy: -21.721 bonds (distance) P-C4' energy: -22.966 flat angles C4'-P-C4' energy: -24.973 flat angles P-C4'-P energy: -13.165 tors. eta vs tors. theta energy: -23.069 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: 1 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -234.755043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.755043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.764721 (E_RNA) where: Base-Base interactions energy: -132.479 where: short stacking energy: -83.365 Base-Backbone interact. energy: -0.005 local terms energy: -102.280870 where: bonds (distance) C4'-P energy: -18.567 bonds (distance) P-C4' energy: -20.086 flat angles C4'-P-C4' energy: -21.346 flat angles P-C4'-P energy: -16.175 tors. eta vs tors. theta energy: -26.106 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: 108 Temperature: 1.000000 Total energy: -204.128428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.128428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.128428 (E_RNA) where: Base-Base interactions energy: -117.819 where: short stacking energy: -75.311 Base-Backbone interact. energy: 1.735 local terms energy: -88.044580 where: bonds (distance) C4'-P energy: -17.365 bonds (distance) P-C4' energy: -23.988 flat angles C4'-P-C4' energy: -20.574 flat angles P-C4'-P energy: -12.523 tors. eta vs tors. theta energy: -13.594 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: 4, replica: 6 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -212.017376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.017376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.318652 (E_RNA) where: Base-Base interactions energy: -116.763 where: short stacking energy: -78.922 Base-Backbone interact. energy: -0.182 local terms energy: -95.374051 where: bonds (distance) C4'-P energy: -15.747 bonds (distance) P-C4' energy: -17.585 flat angles C4'-P-C4' energy: -22.970 flat angles P-C4'-P energy: -14.267 tors. eta vs tors. theta energy: -24.804 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: 5, replica: 8 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -174.577699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.577699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.688591 (E_RNA) where: Base-Base interactions energy: -93.593 where: short stacking energy: -64.992 Base-Backbone interact. energy: 1.565 local terms energy: -82.660643 where: bonds (distance) C4'-P energy: -18.338 bonds (distance) P-C4' energy: -21.536 flat angles C4'-P-C4' energy: -16.925 flat angles P-C4'-P energy: -7.191 tors. eta vs tors. theta energy: -18.670 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: 5 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -154.960971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.960971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.960971 (E_RNA) where: Base-Base interactions energy: -77.796 where: short stacking energy: -47.062 Base-Backbone interact. energy: 1.177 local terms energy: -78.342460 where: bonds (distance) C4'-P energy: -17.615 bonds (distance) P-C4' energy: -18.633 flat angles C4'-P-C4' energy: -21.470 flat angles P-C4'-P energy: -13.470 tors. eta vs tors. theta energy: -7.155 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: 7, replica: 9 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -168.774394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.774394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.804397 (E_RNA) where: Base-Base interactions energy: -87.472 where: short stacking energy: -56.778 Base-Backbone interact. energy: -0.186 local terms energy: -81.146006 where: bonds (distance) C4'-P energy: -17.453 bonds (distance) P-C4' energy: -20.739 flat angles C4'-P-C4' energy: -17.510 flat angles P-C4'-P energy: -11.040 tors. eta vs tors. theta energy: -14.404 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: 3 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -159.308206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.308206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.344917 (E_RNA) where: Base-Base interactions energy: -80.452 where: short stacking energy: -47.295 Base-Backbone interact. energy: -0.480 local terms energy: -78.413334 where: bonds (distance) C4'-P energy: -18.298 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -15.650 flat angles P-C4'-P energy: -14.281 tors. eta vs tors. theta energy: -6.877 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: 10 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -147.180968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.180968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.191070 (E_RNA) where: Base-Base interactions energy: -71.704 where: short stacking energy: -47.860 Base-Backbone interact. energy: -0.083 local terms energy: -75.404049 where: bonds (distance) C4'-P energy: -18.649 bonds (distance) P-C4' energy: -19.264 flat angles C4'-P-C4' energy: -14.136 flat angles P-C4'-P energy: -7.565 tors. eta vs tors. theta energy: -15.790 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: 4 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -142.724770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.724770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.776615 (E_RNA) where: Base-Base interactions energy: -66.076 where: short stacking energy: -35.408 Base-Backbone interact. energy: 0.080 local terms energy: -76.780723 where: bonds (distance) C4'-P energy: -23.044 bonds (distance) P-C4' energy: -11.758 flat angles C4'-P-C4' energy: -20.595 flat angles P-C4'-P energy: -15.098 tors. eta vs tors. theta energy: -6.285 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: 1, replica: 7 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -232.771264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.771264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.876972 (E_RNA) where: Base-Base interactions energy: -129.790 where: short stacking energy: -88.135 Base-Backbone interact. energy: -0.054 local terms energy: -103.032914 where: bonds (distance) C4'-P energy: -22.609 bonds (distance) P-C4' energy: -19.843 flat angles C4'-P-C4' energy: -25.273 flat angles P-C4'-P energy: -13.147 tors. eta vs tors. theta energy: -22.161 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: 2, replica: 1 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -232.001982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.001982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.001982 (E_RNA) where: Base-Base interactions energy: -138.880 where: short stacking energy: -80.941 Base-Backbone interact. energy: -0.883 local terms energy: -92.239377 where: bonds (distance) C4'-P energy: -20.876 bonds (distance) P-C4' energy: -21.816 flat angles C4'-P-C4' energy: -20.889 flat angles P-C4'-P energy: -10.144 tors. eta vs tors. theta energy: -18.514 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: 3, replica: 2 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -190.520302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.520302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.634984 (E_RNA) where: Base-Base interactions energy: -99.648 where: short stacking energy: -69.366 Base-Backbone interact. energy: -0.554 local terms energy: -90.432851 where: bonds (distance) C4'-P energy: -15.180 bonds (distance) P-C4' energy: -20.458 flat angles C4'-P-C4' energy: -18.215 flat angles P-C4'-P energy: -17.156 tors. eta vs tors. theta energy: -19.424 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: 4, replica: 6 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -212.527382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.527382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.694641 (E_RNA) where: Base-Base interactions energy: -117.345 where: short stacking energy: -72.086 Base-Backbone interact. energy: -0.254 local terms energy: -95.095426 where: bonds (distance) C4'-P energy: -22.938 bonds (distance) P-C4' energy: -20.864 flat angles C4'-P-C4' energy: -18.028 flat angles P-C4'-P energy: -13.689 tors. eta vs tors. theta energy: -19.577 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: 5, replica: 8 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -173.020412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.020412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.325089 (E_RNA) where: Base-Base interactions energy: -93.871 where: short stacking energy: -61.047 Base-Backbone interact. energy: 0.990 local terms energy: -80.443422 where: bonds (distance) C4'-P energy: -16.769 bonds (distance) P-C4' energy: -20.089 flat angles C4'-P-C4' energy: -17.299 flat angles P-C4'-P energy: -15.665 tors. eta vs tors. theta energy: -10.622 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: 6, replica: 5 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -174.581014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.581014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.581014 (E_RNA) where: Base-Base interactions energy: -98.603 where: short stacking energy: -55.608 Base-Backbone interact. energy: -0.023 local terms energy: -75.955187 where: bonds (distance) C4'-P energy: -17.067 bonds (distance) P-C4' energy: -18.859 flat angles C4'-P-C4' energy: -16.174 flat angles P-C4'-P energy: -12.231 tors. eta vs tors. theta energy: -11.625 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: 9 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -167.877576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.877576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.183933 (E_RNA) where: Base-Base interactions energy: -91.069 where: short stacking energy: -53.997 Base-Backbone interact. energy: -0.475 local terms energy: -76.639864 where: bonds (distance) C4'-P energy: -17.967 bonds (distance) P-C4' energy: -20.451 flat angles C4'-P-C4' energy: -17.941 flat angles P-C4'-P energy: -8.720 tors. eta vs tors. theta energy: -11.562 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -153.437672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.437672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.626398 (E_RNA) where: Base-Base interactions energy: -78.335 where: short stacking energy: -51.560 Base-Backbone interact. energy: -0.207 local terms energy: -75.084355 where: bonds (distance) C4'-P energy: -17.971 bonds (distance) P-C4' energy: -19.201 flat angles C4'-P-C4' energy: -13.551 flat angles P-C4'-P energy: -15.281 tors. eta vs tors. theta energy: -9.080 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: 10 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -142.327913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.327913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.587095 (E_RNA) where: Base-Base interactions energy: -76.292 where: short stacking energy: -41.289 Base-Backbone interact. energy: 0.582 local terms energy: -66.876277 where: bonds (distance) C4'-P energy: -19.950 bonds (distance) P-C4' energy: -18.080 flat angles C4'-P-C4' energy: -15.609 flat angles P-C4'-P energy: -12.301 tors. eta vs tors. theta energy: -0.936 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: 4 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -131.919473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.919473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.922142 (E_RNA) where: Base-Base interactions energy: -66.964 where: short stacking energy: -42.292 Base-Backbone interact. energy: 0.682 local terms energy: -65.640488 where: bonds (distance) C4'-P energy: -17.800 bonds (distance) P-C4' energy: -18.674 flat angles C4'-P-C4' energy: -15.535 flat angles P-C4'-P energy: -11.462 tors. eta vs tors. theta energy: -2.170 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: 110 Temperature: 0.900000 Total energy: -241.678912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.678912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.678912 (E_RNA) where: Base-Base interactions energy: -140.497 where: short stacking energy: -93.355 Base-Backbone interact. energy: -0.095 local terms energy: -101.087538 where: bonds (distance) C4'-P energy: -18.459 bonds (distance) P-C4' energy: -21.147 flat angles C4'-P-C4' energy: -21.782 flat angles P-C4'-P energy: -10.534 tors. eta vs tors. theta energy: -29.166 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: 1 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -226.080498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.080498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.133183 (E_RNA) where: Base-Base interactions energy: -131.493 where: short stacking energy: -83.809 Base-Backbone interact. energy: -0.190 local terms energy: -94.450799 where: bonds (distance) C4'-P energy: -16.005 bonds (distance) P-C4' energy: -20.458 flat angles C4'-P-C4' energy: -21.197 flat angles P-C4'-P energy: -13.339 tors. eta vs tors. theta energy: -23.452 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: 110 Temperature: 1.000000 Total energy: -197.429738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.429738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.429738 (E_RNA) where: Base-Base interactions energy: -113.127 where: short stacking energy: -66.534 Base-Backbone interact. energy: -0.192 local terms energy: -84.111325 where: bonds (distance) C4'-P energy: -17.978 bonds (distance) P-C4' energy: -19.636 flat angles C4'-P-C4' energy: -21.429 flat angles P-C4'-P energy: -13.053 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: 4, replica: 2 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -176.130625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.130625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.186540 (E_RNA) where: Base-Base interactions energy: -88.625 where: short stacking energy: -59.769 Base-Backbone interact. energy: -0.237 local terms energy: -87.324962 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -22.478 flat angles C4'-P-C4' energy: -17.146 flat angles P-C4'-P energy: -13.313 tors. eta vs tors. theta energy: -12.994 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: 5, replica: 5 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -184.081158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.081158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.081158 (E_RNA) where: Base-Base interactions energy: -107.173 where: short stacking energy: -65.649 Base-Backbone interact. energy: -0.011 local terms energy: -76.897197 where: bonds (distance) C4'-P energy: -19.452 bonds (distance) P-C4' energy: -17.249 flat angles C4'-P-C4' energy: -18.012 flat angles P-C4'-P energy: -15.181 tors. eta vs tors. theta energy: -7.003 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: 6, replica: 8 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -170.836949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.836949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.860381 (E_RNA) where: Base-Base interactions energy: -83.078 where: short stacking energy: -48.128 Base-Backbone interact. energy: -0.210 local terms energy: -87.571923 where: bonds (distance) C4'-P energy: -20.110 bonds (distance) P-C4' energy: -23.509 flat angles C4'-P-C4' energy: -21.889 flat angles P-C4'-P energy: -15.962 tors. eta vs tors. theta energy: -6.101 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: 7, replica: 3 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -164.380554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.380554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.380554 (E_RNA) where: Base-Base interactions energy: -85.013 where: short stacking energy: -44.095 Base-Backbone interact. energy: -0.043 local terms energy: -79.323779 where: bonds (distance) C4'-P energy: -18.811 bonds (distance) P-C4' energy: -19.969 flat angles C4'-P-C4' energy: -18.090 flat angles P-C4'-P energy: -18.387 tors. eta vs tors. theta energy: -4.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -151.176260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.176260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.177560 (E_RNA) where: Base-Base interactions energy: -78.747 where: short stacking energy: -51.112 Base-Backbone interact. energy: -0.152 local terms energy: -72.278753 where: bonds (distance) C4'-P energy: -14.136 bonds (distance) P-C4' energy: -17.943 flat angles C4'-P-C4' energy: -22.770 flat angles P-C4'-P energy: -9.122 tors. eta vs tors. theta energy: -8.307 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: 4 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -144.257902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.257902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.396184 (E_RNA) where: Base-Base interactions energy: -80.595 where: short stacking energy: -49.275 Base-Backbone interact. energy: -0.508 local terms energy: -63.292943 where: bonds (distance) C4'-P energy: -19.419 bonds (distance) P-C4' energy: -19.597 flat angles C4'-P-C4' energy: -11.356 flat angles P-C4'-P energy: -8.653 tors. eta vs tors. theta energy: -4.268 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: 10 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -139.129276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.129276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.214079 (E_RNA) where: Base-Base interactions energy: -66.076 where: short stacking energy: -33.930 Base-Backbone interact. energy: -0.553 local terms energy: -72.585146 where: bonds (distance) C4'-P energy: -19.059 bonds (distance) P-C4' energy: -17.012 flat angles C4'-P-C4' energy: -17.007 flat angles P-C4'-P energy: -7.572 tors. eta vs tors. theta energy: -11.935 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: 1, replica: 7 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -232.219131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.219131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.285720 (E_RNA) where: Base-Base interactions energy: -130.623 where: short stacking energy: -84.729 Base-Backbone interact. energy: -0.140 local terms energy: -101.522860 where: bonds (distance) C4'-P energy: -19.240 bonds (distance) P-C4' energy: -22.889 flat angles C4'-P-C4' energy: -20.482 flat angles P-C4'-P energy: -16.547 tors. eta vs tors. theta energy: -22.365 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: 1 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -221.988873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.988873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.008464 (E_RNA) where: Base-Base interactions energy: -129.891 where: short stacking energy: -79.228 Base-Backbone interact. energy: -0.011 local terms energy: -92.105635 where: bonds (distance) C4'-P energy: -18.646 bonds (distance) P-C4' energy: -17.766 flat angles C4'-P-C4' energy: -22.558 flat angles P-C4'-P energy: -15.971 tors. eta vs tors. theta energy: -17.165 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: 6 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -215.268537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.268537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.268537 (E_RNA) where: Base-Base interactions energy: -117.106 where: short stacking energy: -72.197 Base-Backbone interact. energy: -0.033 local terms energy: -98.129785 where: bonds (distance) C4'-P energy: -21.683 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -22.713 flat angles P-C4'-P energy: -9.171 tors. eta vs tors. theta energy: -21.475 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: 4, replica: 5 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -191.616277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.616277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.641857 (E_RNA) where: Base-Base interactions energy: -97.497 where: short stacking energy: -71.017 Base-Backbone interact. energy: -0.099 local terms energy: -94.046546 where: bonds (distance) C4'-P energy: -19.477 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -23.350 flat angles P-C4'-P energy: -9.377 tors. eta vs tors. theta energy: -19.024 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: 2 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -177.205086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.205086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.247876 (E_RNA) where: Base-Base interactions energy: -102.687 where: short stacking energy: -56.327 Base-Backbone interact. energy: 0.015 local terms energy: -74.575690 where: bonds (distance) C4'-P energy: -13.867 bonds (distance) P-C4' energy: -23.368 flat angles C4'-P-C4' energy: -18.824 flat angles P-C4'-P energy: -10.629 tors. eta vs tors. theta energy: -7.888 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: 8 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -160.690839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.690839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.714627 (E_RNA) where: Base-Base interactions energy: -93.200 where: short stacking energy: -52.642 Base-Backbone interact. energy: -0.035 local terms energy: -67.480267 where: bonds (distance) C4'-P energy: -15.451 bonds (distance) P-C4' energy: -17.860 flat angles C4'-P-C4' energy: -19.676 flat angles P-C4'-P energy: -5.839 tors. eta vs tors. theta energy: -8.654 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: 3 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -142.653830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.653830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.727273 (E_RNA) where: Base-Base interactions energy: -76.245 where: short stacking energy: -52.812 Base-Backbone interact. energy: 3.152 local terms energy: -69.633884 where: bonds (distance) C4'-P energy: -12.821 bonds (distance) P-C4' energy: -15.581 flat angles C4'-P-C4' energy: -20.478 flat angles P-C4'-P energy: -9.867 tors. eta vs tors. theta energy: -10.887 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: 4 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -139.520624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.520624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.612885 (E_RNA) where: Base-Base interactions energy: -71.776 where: short stacking energy: -42.253 Base-Backbone interact. energy: 1.617 local terms energy: -69.453868 where: bonds (distance) C4'-P energy: -14.254 bonds (distance) P-C4' energy: -19.320 flat angles C4'-P-C4' energy: -23.832 flat angles P-C4'-P energy: -8.725 tors. eta vs tors. theta energy: -3.322 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: 9 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -136.999516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.999516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.188430 (E_RNA) where: Base-Base interactions energy: -71.000 where: short stacking energy: -46.119 Base-Backbone interact. energy: -1.166 local terms energy: -65.022063 where: bonds (distance) C4'-P energy: -8.692 bonds (distance) P-C4' energy: -19.530 flat angles C4'-P-C4' energy: -16.307 flat angles P-C4'-P energy: -14.214 tors. eta vs tors. theta energy: -6.279 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: 10, replica: 10 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -146.185262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.185262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.209136 (E_RNA) where: Base-Base interactions energy: -76.292 where: short stacking energy: -45.345 Base-Backbone interact. energy: 1.384 local terms energy: -71.300779 where: bonds (distance) C4'-P energy: -15.962 bonds (distance) P-C4' energy: -18.565 flat angles C4'-P-C4' energy: -14.816 flat angles P-C4'-P energy: -13.157 tors. eta vs tors. theta energy: -8.801 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: 7 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -250.247219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.247219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.248078 (E_RNA) where: Base-Base interactions energy: -145.478 where: short stacking energy: -100.582 Base-Backbone interact. energy: -0.028 local terms energy: -104.741278 where: bonds (distance) C4'-P energy: -20.115 bonds (distance) P-C4' energy: -18.642 flat angles C4'-P-C4' energy: -21.355 flat angles P-C4'-P energy: -15.904 tors. eta vs tors. theta energy: -28.725 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: 1 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -230.559235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.559235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.559235 (E_RNA) where: Base-Base interactions energy: -127.809 where: short stacking energy: -87.222 Base-Backbone interact. energy: 0.094 local terms energy: -102.843904 where: bonds (distance) C4'-P energy: -18.861 bonds (distance) P-C4' energy: -18.575 flat angles C4'-P-C4' energy: -20.765 flat angles P-C4'-P energy: -15.863 tors. eta vs tors. theta energy: -28.780 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: 5 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -208.174439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.174439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.174439 (E_RNA) where: Base-Base interactions energy: -115.610 where: short stacking energy: -73.299 Base-Backbone interact. energy: -0.018 local terms energy: -92.546721 where: bonds (distance) C4'-P energy: -18.931 bonds (distance) P-C4' energy: -22.009 flat angles C4'-P-C4' energy: -20.577 flat angles P-C4'-P energy: -10.690 tors. eta vs tors. theta energy: -20.340 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: 4, replica: 6 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -202.704196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.704196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.704196 (E_RNA) where: Base-Base interactions energy: -108.890 where: short stacking energy: -71.489 Base-Backbone interact. energy: 0.331 local terms energy: -94.144869 where: bonds (distance) C4'-P energy: -20.772 bonds (distance) P-C4' energy: -18.749 flat angles C4'-P-C4' energy: -23.756 flat angles P-C4'-P energy: -15.396 tors. eta vs tors. theta energy: -15.471 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: 5, replica: 8 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -193.340754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.340754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.358990 (E_RNA) where: Base-Base interactions energy: -111.860 where: short stacking energy: -71.068 Base-Backbone interact. energy: -0.111 local terms energy: -81.388664 where: bonds (distance) C4'-P energy: -16.592 bonds (distance) P-C4' energy: -23.167 flat angles C4'-P-C4' energy: -14.361 flat angles P-C4'-P energy: -8.833 tors. eta vs tors. theta energy: -18.436 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: 2 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -165.127314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.127314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.127314 (E_RNA) where: Base-Base interactions energy: -80.466 where: short stacking energy: -48.773 Base-Backbone interact. energy: -0.589 local terms energy: -84.072153 where: bonds (distance) C4'-P energy: -17.506 bonds (distance) P-C4' energy: -20.202 flat angles C4'-P-C4' energy: -20.512 flat angles P-C4'-P energy: -9.972 tors. eta vs tors. theta energy: -15.880 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: 7, replica: 4 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -168.916589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.916589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.162168 (E_RNA) where: Base-Base interactions energy: -91.568 where: short stacking energy: -51.498 Base-Backbone interact. energy: -0.163 local terms energy: -77.430888 where: bonds (distance) C4'-P energy: -15.153 bonds (distance) P-C4' energy: -19.393 flat angles C4'-P-C4' energy: -13.829 flat angles P-C4'-P energy: -16.577 tors. eta vs tors. theta energy: -12.479 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: 112 Temperature: 1.250000 Total energy: -144.483150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.483150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.667569 (E_RNA) where: Base-Base interactions energy: -71.127 where: short stacking energy: -41.449 Base-Backbone interact. energy: -0.174 local terms energy: -73.366317 where: bonds (distance) C4'-P energy: -14.185 bonds (distance) P-C4' energy: -18.975 flat angles C4'-P-C4' energy: -21.306 flat angles P-C4'-P energy: -12.228 tors. eta vs tors. theta energy: -6.672 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: 10 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -141.134440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.134440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.160062 (E_RNA) where: Base-Base interactions energy: -72.963 where: short stacking energy: -46.032 Base-Backbone interact. energy: 0.816 local terms energy: -69.013711 where: bonds (distance) C4'-P energy: -17.109 bonds (distance) P-C4' energy: -21.660 flat angles C4'-P-C4' energy: -11.386 flat angles P-C4'-P energy: -11.017 tors. eta vs tors. theta energy: -7.842 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: 9 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -141.265608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.265608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.312732 (E_RNA) where: Base-Base interactions energy: -77.845 where: short stacking energy: -45.646 Base-Backbone interact. energy: -0.404 local terms energy: -63.063492 where: bonds (distance) C4'-P energy: -22.114 bonds (distance) P-C4' energy: -12.216 flat angles C4'-P-C4' energy: -12.709 flat angles P-C4'-P energy: -9.236 tors. eta vs tors. theta energy: -6.787 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: 7 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -225.374491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.374491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.457431 (E_RNA) where: Base-Base interactions energy: -125.282 where: short stacking energy: -81.160 Base-Backbone interact. energy: -0.542 local terms energy: -99.633128 where: bonds (distance) C4'-P energy: -18.839 bonds (distance) P-C4' energy: -21.602 flat angles C4'-P-C4' energy: -24.064 flat angles P-C4'-P energy: -12.517 tors. eta vs tors. theta energy: -22.611 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: 2, replica: 1 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -229.408236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.408236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.408236 (E_RNA) where: Base-Base interactions energy: -126.058 where: short stacking energy: -83.604 Base-Backbone interact. energy: -0.057 local terms energy: -103.294014 where: bonds (distance) C4'-P energy: -16.316 bonds (distance) P-C4' energy: -25.516 flat angles C4'-P-C4' energy: -20.361 flat angles P-C4'-P energy: -16.980 tors. eta vs tors. theta energy: -24.121 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: 3, replica: 5 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -218.988161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.988161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.040521 (E_RNA) where: Base-Base interactions energy: -124.391 where: short stacking energy: -81.801 Base-Backbone interact. energy: -0.304 local terms energy: -94.345633 where: bonds (distance) C4'-P energy: -19.010 bonds (distance) P-C4' energy: -19.607 flat angles C4'-P-C4' energy: -22.007 flat angles P-C4'-P energy: -12.369 tors. eta vs tors. theta energy: -21.353 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: 4, replica: 8 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -186.270527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.270527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.629709 (E_RNA) where: Base-Base interactions energy: -106.210 where: short stacking energy: -57.005 Base-Backbone interact. energy: -0.744 local terms energy: -79.675746 where: bonds (distance) C4'-P energy: -12.708 bonds (distance) P-C4' energy: -20.917 flat angles C4'-P-C4' energy: -21.613 flat angles P-C4'-P energy: -10.380 tors. eta vs tors. theta energy: -14.058 Dist. restrs. and SS energy: 0.359 (S_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: 113 Temperature: 1.100000 Total energy: -177.752866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.752866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.752866 (E_RNA) where: Base-Base interactions energy: -93.309 where: short stacking energy: -58.611 Base-Backbone interact. energy: -0.697 local terms energy: -83.746689 where: bonds (distance) C4'-P energy: -18.955 bonds (distance) P-C4' energy: -18.899 flat angles C4'-P-C4' energy: -20.081 flat angles P-C4'-P energy: -12.436 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: 6, replica: 4 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -178.056366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.056366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.090290 (E_RNA) where: Base-Base interactions energy: -96.181 where: short stacking energy: -54.478 Base-Backbone interact. energy: -0.266 local terms energy: -81.642833 where: bonds (distance) C4'-P energy: -16.931 bonds (distance) P-C4' energy: -22.578 flat angles C4'-P-C4' energy: -17.556 flat angles P-C4'-P energy: -12.136 tors. eta vs tors. theta energy: -12.442 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: 113 Temperature: 1.200000 Total energy: -163.333970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.333970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.415350 (E_RNA) where: Base-Base interactions energy: -84.745 where: short stacking energy: -58.319 Base-Backbone interact. energy: -0.465 local terms energy: -78.205007 where: bonds (distance) C4'-P energy: -16.372 bonds (distance) P-C4' energy: -16.864 flat angles C4'-P-C4' energy: -16.652 flat angles P-C4'-P energy: -16.740 tors. eta vs tors. theta energy: -11.577 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: 10 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -145.977929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.977929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.007491 (E_RNA) where: Base-Base interactions energy: -73.107 where: short stacking energy: -34.637 Base-Backbone interact. energy: -0.356 local terms energy: -72.543899 where: bonds (distance) C4'-P energy: -17.179 bonds (distance) P-C4' energy: -18.950 flat angles C4'-P-C4' energy: -21.634 flat angles P-C4'-P energy: -9.871 tors. eta vs tors. theta energy: -4.910 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: 3 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -135.246139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.246139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.246139 (E_RNA) where: Base-Base interactions energy: -67.850 where: short stacking energy: -34.063 Base-Backbone interact. energy: 0.647 local terms energy: -68.042894 where: bonds (distance) C4'-P energy: -18.483 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -18.272 flat angles P-C4'-P energy: -0.054 tors. eta vs tors. theta energy: -6.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -146.410672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.410672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.410672 (E_RNA) where: Base-Base interactions energy: -86.003 where: short stacking energy: -54.027 Base-Backbone interact. energy: -0.365 local terms energy: -60.042884 where: bonds (distance) C4'-P energy: -9.963 bonds (distance) P-C4' energy: -18.918 flat angles C4'-P-C4' energy: -14.618 flat angles P-C4'-P energy: -5.887 tors. eta vs tors. theta energy: -10.657 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: 7 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -235.999454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.999454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.999454 (E_RNA) where: Base-Base interactions energy: -132.006 where: short stacking energy: -90.312 Base-Backbone interact. energy: -0.054 local terms energy: -103.939894 where: bonds (distance) C4'-P energy: -17.052 bonds (distance) P-C4' energy: -21.920 flat angles C4'-P-C4' energy: -25.112 flat angles P-C4'-P energy: -13.912 tors. eta vs tors. theta energy: -25.944 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: 2, replica: 1 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -239.190388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.190388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.208191 (E_RNA) where: Base-Base interactions energy: -129.227 where: short stacking energy: -89.696 Base-Backbone interact. energy: -0.110 local terms energy: -109.871269 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -23.046 flat angles C4'-P-C4' energy: -22.544 flat angles P-C4'-P energy: -15.132 tors. eta vs tors. theta energy: -25.866 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: 114 Temperature: 1.000000 Total energy: -202.811350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.811350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.811350 (E_RNA) where: Base-Base interactions energy: -103.637 where: short stacking energy: -67.155 Base-Backbone interact. energy: -0.464 local terms energy: -98.710672 where: bonds (distance) C4'-P energy: -21.443 bonds (distance) P-C4' energy: -22.324 flat angles C4'-P-C4' energy: -22.492 flat angles P-C4'-P energy: -15.556 tors. eta vs tors. theta energy: -16.896 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: 4, replica: 5 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -196.897077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.897077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.897077 (E_RNA) where: Base-Base interactions energy: -105.916 where: short stacking energy: -63.486 Base-Backbone interact. energy: -0.079 local terms energy: -90.901364 where: bonds (distance) C4'-P energy: -21.506 bonds (distance) P-C4' energy: -18.633 flat angles C4'-P-C4' energy: -20.741 flat angles P-C4'-P energy: -15.051 tors. eta vs tors. theta energy: -14.971 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: 5, replica: 6 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -172.225391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.225391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.283513 (E_RNA) where: Base-Base interactions energy: -86.982 where: short stacking energy: -56.739 Base-Backbone interact. energy: -0.140 local terms energy: -85.161515 where: bonds (distance) C4'-P energy: -23.710 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -18.279 flat angles P-C4'-P energy: -10.576 tors. eta vs tors. theta energy: -12.844 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: 4 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -169.652918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.652918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.742230 (E_RNA) where: Base-Base interactions energy: -88.881 where: short stacking energy: -58.643 Base-Backbone interact. energy: 0.295 local terms energy: -81.155615 where: bonds (distance) C4'-P energy: -15.727 bonds (distance) P-C4' energy: -23.800 flat angles C4'-P-C4' energy: -19.478 flat angles P-C4'-P energy: -8.878 tors. eta vs tors. theta energy: -13.273 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: 7, replica: 10 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -165.202345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.202345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.231511 (E_RNA) where: Base-Base interactions energy: -86.195 where: short stacking energy: -49.671 Base-Backbone interact. energy: -0.585 local terms energy: -78.451533 where: bonds (distance) C4'-P energy: -16.836 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -12.433 flat angles P-C4'-P energy: -15.322 tors. eta vs tors. theta energy: -10.822 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: 114 Temperature: 1.250000 Total energy: -162.126152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.126152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.151558 (E_RNA) where: Base-Base interactions energy: -78.726 where: short stacking energy: -41.452 Base-Backbone interact. energy: -0.197 local terms energy: -83.228513 where: bonds (distance) C4'-P energy: -19.610 bonds (distance) P-C4' energy: -20.481 flat angles C4'-P-C4' energy: -22.615 flat angles P-C4'-P energy: -13.936 tors. eta vs tors. theta energy: -6.587 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: 114 Temperature: 1.300000 Total energy: -153.210184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.210184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.223430 (E_RNA) where: Base-Base interactions energy: -82.389 where: short stacking energy: -43.963 Base-Backbone interact. energy: 0.864 local terms energy: -71.698150 where: bonds (distance) C4'-P energy: -20.433 bonds (distance) P-C4' energy: -19.373 flat angles C4'-P-C4' energy: -15.664 flat angles P-C4'-P energy: -9.407 tors. eta vs tors. theta energy: -6.820 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: 3 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -132.325003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.325003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.408701 (E_RNA) where: Base-Base interactions energy: -65.019 where: short stacking energy: -34.461 Base-Backbone interact. energy: -0.451 local terms energy: -66.938371 where: bonds (distance) C4'-P energy: -16.236 bonds (distance) P-C4' energy: -15.808 flat angles C4'-P-C4' energy: -17.871 flat angles P-C4'-P energy: -14.379 tors. eta vs tors. theta energy: -2.644 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: 7 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -231.418875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.418875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.418875 (E_RNA) where: Base-Base interactions energy: -123.540 where: short stacking energy: -83.286 Base-Backbone interact. energy: -0.028 local terms energy: -107.851029 where: bonds (distance) C4'-P energy: -23.898 bonds (distance) P-C4' energy: -20.809 flat angles C4'-P-C4' energy: -21.773 flat angles P-C4'-P energy: -16.113 tors. eta vs tors. theta energy: -25.258 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: 2, replica: 8 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -222.068799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.068799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.092900 (E_RNA) where: Base-Base interactions energy: -126.556 where: short stacking energy: -82.044 Base-Backbone interact. energy: 0.359 local terms energy: -95.896294 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -19.818 flat angles P-C4'-P energy: -12.032 tors. eta vs tors. theta energy: -18.365 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: 1 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -222.851680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.851680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.862852 (E_RNA) where: Base-Base interactions energy: -126.587 where: short stacking energy: -85.529 Base-Backbone interact. energy: -0.083 local terms energy: -96.193103 where: bonds (distance) C4'-P energy: -19.383 bonds (distance) P-C4' energy: -20.779 flat angles C4'-P-C4' energy: -15.636 flat angles P-C4'-P energy: -14.724 tors. eta vs tors. theta energy: -25.672 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: 115 Temperature: 1.050000 Total energy: -196.973616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.973616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.023747 (E_RNA) where: Base-Base interactions energy: -103.286 where: short stacking energy: -63.499 Base-Backbone interact. energy: -0.157 local terms energy: -93.580052 where: bonds (distance) C4'-P energy: -22.821 bonds (distance) P-C4' energy: -18.066 flat angles C4'-P-C4' energy: -20.179 flat angles P-C4'-P energy: -13.827 tors. eta vs tors. theta energy: -18.687 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: 5 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -185.746280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.746280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.774395 (E_RNA) where: Base-Base interactions energy: -93.265 where: short stacking energy: -61.589 Base-Backbone interact. energy: 0.073 local terms energy: -92.581666 where: bonds (distance) C4'-P energy: -18.220 bonds (distance) P-C4' energy: -20.981 flat angles C4'-P-C4' energy: -23.236 flat angles P-C4'-P energy: -10.769 tors. eta vs tors. theta energy: -19.377 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: 10 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -170.277982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.277982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.415653 (E_RNA) where: Base-Base interactions energy: -95.352 where: short stacking energy: -62.668 Base-Backbone interact. energy: -0.408 local terms energy: -74.654669 where: bonds (distance) C4'-P energy: -16.297 bonds (distance) P-C4' energy: -23.236 flat angles C4'-P-C4' energy: -14.476 flat angles P-C4'-P energy: -5.390 tors. eta vs tors. theta energy: -15.257 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: 115 Temperature: 1.200000 Total energy: -153.776271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.776271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.776404 (E_RNA) where: Base-Base interactions energy: -89.915 where: short stacking energy: -51.482 Base-Backbone interact. energy: 1.553 local terms energy: -65.413449 where: bonds (distance) C4'-P energy: -16.322 bonds (distance) P-C4' energy: -15.658 flat angles C4'-P-C4' energy: -19.161 flat angles P-C4'-P energy: -6.645 tors. eta vs tors. theta energy: -7.627 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: 8, replica: 2 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -154.421799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.421799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.421799 (E_RNA) where: Base-Base interactions energy: -72.868 where: short stacking energy: -47.934 Base-Backbone interact. energy: -0.042 local terms energy: -81.511849 where: bonds (distance) C4'-P energy: -17.457 bonds (distance) P-C4' energy: -21.665 flat angles C4'-P-C4' energy: -19.621 flat angles P-C4'-P energy: -10.871 tors. eta vs tors. theta energy: -11.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -149.353071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.353071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.449692 (E_RNA) where: Base-Base interactions energy: -80.724 where: short stacking energy: -43.870 Base-Backbone interact. energy: -0.194 local terms energy: -68.531997 where: bonds (distance) C4'-P energy: -18.080 bonds (distance) P-C4' energy: -13.861 flat angles C4'-P-C4' energy: -22.454 flat angles P-C4'-P energy: -8.223 tors. eta vs tors. theta energy: -5.913 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: 3 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -119.349585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.349585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.468941 (E_RNA) where: Base-Base interactions energy: -56.451 where: short stacking energy: -28.981 Base-Backbone interact. energy: -0.712 local terms energy: -62.306209 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -10.397 flat angles P-C4'-P energy: -10.996 tors. eta vs tors. theta energy: 4.654 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: 8 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -245.828983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.828983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.859053 (E_RNA) where: Base-Base interactions energy: -145.468 where: short stacking energy: -87.950 Base-Backbone interact. energy: -0.100 local terms energy: -100.291429 where: bonds (distance) C4'-P energy: -16.278 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -22.733 flat angles P-C4'-P energy: -14.432 tors. eta vs tors. theta energy: -24.627 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: 7 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -219.668486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.668486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.292697 (E_RNA) where: Base-Base interactions energy: -115.032 where: short stacking energy: -78.705 Base-Backbone interact. energy: -0.047 local terms energy: -105.214573 where: bonds (distance) C4'-P energy: -17.475 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -20.705 flat angles P-C4'-P energy: -18.587 tors. eta vs tors. theta energy: -24.232 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: 3, replica: 6 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -219.589628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.589628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.591784 (E_RNA) where: Base-Base interactions energy: -125.652 where: short stacking energy: -74.910 Base-Backbone interact. energy: -0.149 local terms energy: -93.791012 where: bonds (distance) C4'-P energy: -22.896 bonds (distance) P-C4' energy: -18.151 flat angles C4'-P-C4' energy: -19.037 flat angles P-C4'-P energy: -15.919 tors. eta vs tors. theta energy: -17.788 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: 4, replica: 1 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -206.576593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.576593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.748083 (E_RNA) where: Base-Base interactions energy: -114.128 where: short stacking energy: -79.787 Base-Backbone interact. energy: -0.005 local terms energy: -92.614705 where: bonds (distance) C4'-P energy: -17.991 bonds (distance) P-C4' energy: -20.044 flat angles C4'-P-C4' energy: -17.846 flat angles P-C4'-P energy: -14.799 tors. eta vs tors. theta energy: -21.935 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: 5, replica: 5 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -198.739096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.739096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.881482 (E_RNA) where: Base-Base interactions energy: -108.199 where: short stacking energy: -72.276 Base-Backbone interact. energy: -0.087 local terms energy: -90.594965 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -19.790 flat angles C4'-P-C4' energy: -14.197 flat angles P-C4'-P energy: -10.912 tors. eta vs tors. theta energy: -21.786 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: 10 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -170.113367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.113367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.183616 (E_RNA) where: Base-Base interactions energy: -93.035 where: short stacking energy: -61.008 Base-Backbone interact. energy: -0.378 local terms energy: -76.770102 where: bonds (distance) C4'-P energy: -16.520 bonds (distance) P-C4' energy: -18.597 flat angles C4'-P-C4' energy: -22.466 flat angles P-C4'-P energy: -9.072 tors. eta vs tors. theta energy: -10.116 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: 7, replica: 2 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -163.619775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.619775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.619775 (E_RNA) where: Base-Base interactions energy: -89.623 where: short stacking energy: -56.038 Base-Backbone interact. energy: 2.619 local terms energy: -76.614932 where: bonds (distance) C4'-P energy: -14.962 bonds (distance) P-C4' energy: -18.894 flat angles C4'-P-C4' energy: -20.193 flat angles P-C4'-P energy: -13.515 tors. eta vs tors. theta energy: -9.051 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: 8, replica: 4 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -162.120708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.120708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.370169 (E_RNA) where: Base-Base interactions energy: -88.194 where: short stacking energy: -50.913 Base-Backbone interact. energy: -0.207 local terms energy: -73.968810 where: bonds (distance) C4'-P energy: -15.336 bonds (distance) P-C4' energy: -17.369 flat angles C4'-P-C4' energy: -20.542 flat angles P-C4'-P energy: -10.858 tors. eta vs tors. theta energy: -9.864 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: 3 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -143.182651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.182651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.352883 (E_RNA) where: Base-Base interactions energy: -75.698 where: short stacking energy: -53.350 Base-Backbone interact. energy: -0.248 local terms energy: -67.406554 where: bonds (distance) C4'-P energy: -18.535 bonds (distance) P-C4' energy: -15.665 flat angles C4'-P-C4' energy: -21.275 flat angles P-C4'-P energy: -5.244 tors. eta vs tors. theta energy: -6.687 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: 10, replica: 9 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -137.877335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.877335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.053445 (E_RNA) where: Base-Base interactions energy: -78.884 where: short stacking energy: -43.047 Base-Backbone interact. energy: -0.237 local terms energy: -58.931719 where: bonds (distance) C4'-P energy: -13.239 bonds (distance) P-C4' energy: -19.112 flat angles C4'-P-C4' energy: -13.943 flat angles P-C4'-P energy: -8.810 tors. eta vs tors. theta energy: -3.827 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: 1, replica: 8 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -238.461128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.461128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.500086 (E_RNA) where: Base-Base interactions energy: -139.684 where: short stacking energy: -88.320 Base-Backbone interact. energy: 3.228 local terms energy: -102.044979 where: bonds (distance) C4'-P energy: -18.770 bonds (distance) P-C4' energy: -22.782 flat angles C4'-P-C4' energy: -20.781 flat angles P-C4'-P energy: -15.695 tors. eta vs tors. theta energy: -24.017 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: 6 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -212.316772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.316772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.361221 (E_RNA) where: Base-Base interactions energy: -118.137 where: short stacking energy: -68.052 Base-Backbone interact. energy: -0.162 local terms energy: -94.062360 where: bonds (distance) C4'-P energy: -23.098 bonds (distance) P-C4' energy: -19.005 flat angles C4'-P-C4' energy: -21.988 flat angles P-C4'-P energy: -12.034 tors. eta vs tors. theta energy: -17.936 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: 7 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -206.696947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.696947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.827610 (E_RNA) where: Base-Base interactions energy: -118.890 where: short stacking energy: -72.732 Base-Backbone interact. energy: -0.143 local terms energy: -87.794830 where: bonds (distance) C4'-P energy: -18.202 bonds (distance) P-C4' energy: -16.011 flat angles C4'-P-C4' energy: -16.270 flat angles P-C4'-P energy: -17.822 tors. eta vs tors. theta energy: -19.490 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: 4, replica: 1 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -196.101445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.101445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.108295 (E_RNA) where: Base-Base interactions energy: -109.929 where: short stacking energy: -66.411 Base-Backbone interact. energy: -0.128 local terms energy: -86.050990 where: bonds (distance) C4'-P energy: -22.228 bonds (distance) P-C4' energy: -19.374 flat angles C4'-P-C4' energy: -14.554 flat angles P-C4'-P energy: -15.830 tors. eta vs tors. theta energy: -14.066 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: 117 Temperature: 1.100000 Total energy: -197.836986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.836986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.839775 (E_RNA) where: Base-Base interactions energy: -108.333 where: short stacking energy: -60.454 Base-Backbone interact. energy: -0.127 local terms energy: -89.380364 where: bonds (distance) C4'-P energy: -20.663 bonds (distance) P-C4' energy: -19.987 flat angles C4'-P-C4' energy: -18.920 flat angles P-C4'-P energy: -11.746 tors. eta vs tors. theta energy: -18.065 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: 117 Temperature: 1.150000 Total energy: -211.305248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.305248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.314538 (E_RNA) where: Base-Base interactions energy: -112.566 where: short stacking energy: -74.049 Base-Backbone interact. energy: -0.144 local terms energy: -98.605397 where: bonds (distance) C4'-P energy: -21.625 bonds (distance) P-C4' energy: -19.294 flat angles C4'-P-C4' energy: -22.268 flat angles P-C4'-P energy: -16.556 tors. eta vs tors. theta energy: -18.862 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: 117 Temperature: 1.200000 Total energy: -162.332446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.332446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.862477 (E_RNA) where: Base-Base interactions energy: -91.998 where: short stacking energy: -51.829 Base-Backbone interact. energy: -0.178 local terms energy: -70.686037 where: bonds (distance) C4'-P energy: -17.466 bonds (distance) P-C4' energy: -21.548 flat angles C4'-P-C4' energy: -18.637 flat angles P-C4'-P energy: -6.898 tors. eta vs tors. theta energy: -6.137 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -156.252735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.252735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.252735 (E_RNA) where: Base-Base interactions energy: -82.698 where: short stacking energy: -55.872 Base-Backbone interact. energy: 0.996 local terms energy: -74.551551 where: bonds (distance) C4'-P energy: -15.938 bonds (distance) P-C4' energy: -14.917 flat angles C4'-P-C4' energy: -16.899 flat angles P-C4'-P energy: -12.943 tors. eta vs tors. theta energy: -13.854 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: 9, replica: 3 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -137.244194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.244194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.251099 (E_RNA) where: Base-Base interactions energy: -65.881 where: short stacking energy: -30.741 Base-Backbone interact. energy: -0.134 local terms energy: -71.235547 where: bonds (distance) C4'-P energy: -22.966 bonds (distance) P-C4' energy: -21.922 flat angles C4'-P-C4' energy: -16.687 flat angles P-C4'-P energy: -9.484 tors. eta vs tors. theta energy: -0.176 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: 9 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -124.654358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.654358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.790332 (E_RNA) where: Base-Base interactions energy: -58.443 where: short stacking energy: -42.213 Base-Backbone interact. energy: 0.795 local terms energy: -67.142597 where: bonds (distance) C4'-P energy: -15.826 bonds (distance) P-C4' energy: -19.047 flat angles C4'-P-C4' energy: -16.395 flat angles P-C4'-P energy: -12.077 tors. eta vs tors. theta energy: -3.798 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: 1, replica: 8 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -232.364187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.364187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.372814 (E_RNA) where: Base-Base interactions energy: -128.899 where: short stacking energy: -76.489 Base-Backbone interact. energy: -0.012 local terms energy: -103.461449 where: bonds (distance) C4'-P energy: -21.774 bonds (distance) P-C4' energy: -23.585 flat angles C4'-P-C4' energy: -21.374 flat angles P-C4'-P energy: -15.348 tors. eta vs tors. theta energy: -21.380 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: 118 Temperature: 0.950000 Total energy: -204.827315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.827315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.827315 (E_RNA) where: Base-Base interactions energy: -118.262 where: short stacking energy: -79.689 Base-Backbone interact. energy: 0.858 local terms energy: -87.423111 where: bonds (distance) C4'-P energy: -19.913 bonds (distance) P-C4' energy: -16.506 flat angles C4'-P-C4' energy: -20.174 flat angles P-C4'-P energy: -14.475 tors. eta vs tors. theta energy: -16.356 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: 3, replica: 7 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -210.322121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.322121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.322825 (E_RNA) where: Base-Base interactions energy: -116.756 where: short stacking energy: -70.722 Base-Backbone interact. energy: -0.087 local terms energy: -93.479298 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -21.902 flat angles C4'-P-C4' energy: -18.179 flat angles P-C4'-P energy: -13.429 tors. eta vs tors. theta energy: -18.688 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: 1 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -195.948832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.948832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.135112 (E_RNA) where: Base-Base interactions energy: -103.758 where: short stacking energy: -69.809 Base-Backbone interact. energy: -0.319 local terms energy: -92.058446 where: bonds (distance) C4'-P energy: -19.374 bonds (distance) P-C4' energy: -19.483 flat angles C4'-P-C4' energy: -23.098 flat angles P-C4'-P energy: -12.430 tors. eta vs tors. theta energy: -17.674 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: 5, replica: 5 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -188.490114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.490114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.763393 (E_RNA) where: Base-Base interactions energy: -106.578 where: short stacking energy: -56.996 Base-Backbone interact. energy: -0.021 local terms energy: -82.165058 where: bonds (distance) C4'-P energy: -18.339 bonds (distance) P-C4' energy: -22.241 flat angles C4'-P-C4' energy: -17.283 flat angles P-C4'-P energy: -8.669 tors. eta vs tors. theta energy: -15.633 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -185.551176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.551176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.012625 (E_RNA) where: Base-Base interactions energy: -105.952 where: short stacking energy: -65.726 Base-Backbone interact. energy: -0.070 local terms energy: -79.991238 where: bonds (distance) C4'-P energy: -20.115 bonds (distance) P-C4' energy: -22.198 flat angles C4'-P-C4' energy: -15.072 flat angles P-C4'-P energy: -5.454 tors. eta vs tors. theta energy: -17.152 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -161.666238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.666238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.032814 (E_RNA) where: Base-Base interactions energy: -83.525 where: short stacking energy: -60.151 Base-Backbone interact. energy: -0.166 local terms energy: -78.341675 where: bonds (distance) C4'-P energy: -18.910 bonds (distance) P-C4' energy: -20.453 flat angles C4'-P-C4' energy: -12.457 flat angles P-C4'-P energy: -14.141 tors. eta vs tors. theta energy: -12.381 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -153.821502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.821502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.841059 (E_RNA) where: Base-Base interactions energy: -73.279 where: short stacking energy: -45.434 Base-Backbone interact. energy: -0.466 local terms energy: -80.096241 where: bonds (distance) C4'-P energy: -19.974 bonds (distance) P-C4' energy: -16.707 flat angles C4'-P-C4' energy: -18.053 flat angles P-C4'-P energy: -12.804 tors. eta vs tors. theta energy: -12.558 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: 9 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -145.832897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.832897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.832897 (E_RNA) where: Base-Base interactions energy: -81.786 where: short stacking energy: -44.599 Base-Backbone interact. energy: 2.472 local terms energy: -66.518927 where: bonds (distance) C4'-P energy: -13.454 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -13.813 flat angles P-C4'-P energy: -8.137 tors. eta vs tors. theta energy: -6.546 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: 10, replica: 3 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -141.416653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.416653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.651415 (E_RNA) where: Base-Base interactions energy: -67.211 where: short stacking energy: -37.306 Base-Backbone interact. energy: -0.784 local terms energy: -73.656679 where: bonds (distance) C4'-P energy: -21.337 bonds (distance) P-C4' energy: -21.745 flat angles C4'-P-C4' energy: -12.707 flat angles P-C4'-P energy: -13.493 tors. eta vs tors. theta energy: -4.374 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -229.745383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.745383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.745714 (E_RNA) where: Base-Base interactions energy: -127.049 where: short stacking energy: -85.043 Base-Backbone interact. energy: 0.360 local terms energy: -103.055954 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -23.266 flat angles C4'-P-C4' energy: -23.510 flat angles P-C4'-P energy: -15.079 tors. eta vs tors. theta energy: -21.272 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: 6 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -228.063239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.063239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.063239 (E_RNA) where: Base-Base interactions energy: -129.580 where: short stacking energy: -85.760 Base-Backbone interact. energy: -0.385 local terms energy: -98.097951 where: bonds (distance) C4'-P energy: -18.900 bonds (distance) P-C4' energy: -20.405 flat angles C4'-P-C4' energy: -18.648 flat angles P-C4'-P energy: -16.648 tors. eta vs tors. theta energy: -23.497 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: 3, replica: 7 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -206.513580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.513580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.534559 (E_RNA) where: Base-Base interactions energy: -113.195 where: short stacking energy: -68.751 Base-Backbone interact. energy: -0.308 local terms energy: -93.030947 where: bonds (distance) C4'-P energy: -18.563 bonds (distance) P-C4' energy: -17.447 flat angles C4'-P-C4' energy: -24.329 flat angles P-C4'-P energy: -15.381 tors. eta vs tors. theta energy: -17.311 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: 1 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -216.729799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.729799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.761176 (E_RNA) where: Base-Base interactions energy: -116.074 where: short stacking energy: -75.950 Base-Backbone interact. energy: -0.321 local terms energy: -100.365404 where: bonds (distance) C4'-P energy: -21.234 bonds (distance) P-C4' energy: -26.683 flat angles C4'-P-C4' energy: -18.722 flat angles P-C4'-P energy: -15.537 tors. eta vs tors. theta energy: -18.189 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: 5 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -172.935483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.935483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.000434 (E_RNA) where: Base-Base interactions energy: -96.193 where: short stacking energy: -62.039 Base-Backbone interact. energy: -0.228 local terms energy: -76.579184 where: bonds (distance) C4'-P energy: -17.471 bonds (distance) P-C4' energy: -19.596 flat angles C4'-P-C4' energy: -19.631 flat angles P-C4'-P energy: -7.997 tors. eta vs tors. theta energy: -11.884 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: 6, replica: 10 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -175.533389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.533389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.544252 (E_RNA) where: Base-Base interactions energy: -93.070 where: short stacking energy: -54.134 Base-Backbone interact. energy: 1.090 local terms energy: -83.564137 where: bonds (distance) C4'-P energy: -20.698 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -14.958 flat angles P-C4'-P energy: -9.408 tors. eta vs tors. theta energy: -16.930 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: 119 Temperature: 1.200000 Total energy: -165.847046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.847046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.847046 (E_RNA) where: Base-Base interactions energy: -85.111 where: short stacking energy: -54.749 Base-Backbone interact. energy: -0.037 local terms energy: -80.698853 where: bonds (distance) C4'-P energy: -17.298 bonds (distance) P-C4' energy: -16.416 flat angles C4'-P-C4' energy: -22.154 flat angles P-C4'-P energy: -12.302 tors. eta vs tors. theta energy: -12.528 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: 8, replica: 9 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -153.980055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.980055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.042890 (E_RNA) where: Base-Base interactions energy: -71.828 where: short stacking energy: -45.823 Base-Backbone interact. energy: -0.210 local terms energy: -82.004605 where: bonds (distance) C4'-P energy: -19.462 bonds (distance) P-C4' energy: -20.391 flat angles C4'-P-C4' energy: -20.525 flat angles P-C4'-P energy: -12.578 tors. eta vs tors. theta energy: -9.050 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: 4 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -144.122910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.122910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.122910 (E_RNA) where: Base-Base interactions energy: -75.258 where: short stacking energy: -50.649 Base-Backbone interact. energy: -0.239 local terms energy: -68.626293 where: bonds (distance) C4'-P energy: -9.410 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -21.208 flat angles P-C4'-P energy: -11.600 tors. eta vs tors. theta energy: -7.997 Dist. restrs. and SS energy: 0.000 (S_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: 119 Temperature: 1.350000 Total energy: -143.730155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.730155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.744560 (E_RNA) where: Base-Base interactions energy: -74.150 where: short stacking energy: -42.746 Base-Backbone interact. energy: -0.163 local terms energy: -69.431139 where: bonds (distance) C4'-P energy: -12.781 bonds (distance) P-C4' energy: -19.925 flat angles C4'-P-C4' energy: -18.430 flat angles P-C4'-P energy: -11.339 tors. eta vs tors. theta energy: -6.956 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: 6 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -242.144210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.144210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.146691 (E_RNA) where: Base-Base interactions energy: -134.298 where: short stacking energy: -89.496 Base-Backbone interact. energy: -0.145 local terms energy: -107.703069 where: bonds (distance) C4'-P energy: -19.510 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -22.553 flat angles P-C4'-P energy: -15.759 tors. eta vs tors. theta energy: -27.007 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: 8 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -225.481122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.481122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.509905 (E_RNA) where: Base-Base interactions energy: -127.883 where: short stacking energy: -86.527 Base-Backbone interact. energy: -0.002 local terms energy: -97.625649 where: bonds (distance) C4'-P energy: -20.307 bonds (distance) P-C4' energy: -22.075 flat angles C4'-P-C4' energy: -18.511 flat angles P-C4'-P energy: -12.393 tors. eta vs tors. theta energy: -24.339 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: 1 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -223.089750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.089750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.118121 (E_RNA) where: Base-Base interactions energy: -127.579 where: short stacking energy: -80.047 Base-Backbone interact. energy: -0.418 local terms energy: -95.120484 where: bonds (distance) C4'-P energy: -16.848 bonds (distance) P-C4' energy: -19.732 flat angles C4'-P-C4' energy: -18.400 flat angles P-C4'-P energy: -14.563 tors. eta vs tors. theta energy: -25.578 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: 7 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -198.268972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.268972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.268972 (E_RNA) where: Base-Base interactions energy: -110.750 where: short stacking energy: -66.862 Base-Backbone interact. energy: -0.129 local terms energy: -87.389734 where: bonds (distance) C4'-P energy: -20.019 bonds (distance) P-C4' energy: -20.291 flat angles C4'-P-C4' energy: -18.248 flat angles P-C4'-P energy: -12.162 tors. eta vs tors. theta energy: -16.670 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -180.671112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.671112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.802795 (E_RNA) where: Base-Base interactions energy: -90.145 where: short stacking energy: -57.767 Base-Backbone interact. energy: -0.241 local terms energy: -90.416231 where: bonds (distance) C4'-P energy: -18.017 bonds (distance) P-C4' energy: -21.803 flat angles C4'-P-C4' energy: -18.559 flat angles P-C4'-P energy: -12.548 tors. eta vs tors. theta energy: -19.490 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: 6, replica: 5 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -181.992682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.992682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.072509 (E_RNA) where: Base-Base interactions energy: -92.810 where: short stacking energy: -58.251 Base-Backbone interact. energy: 0.292 local terms energy: -89.554073 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -21.335 flat angles C4'-P-C4' energy: -20.837 flat angles P-C4'-P energy: -11.371 tors. eta vs tors. theta energy: -14.394 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: 7, replica: 9 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -174.754162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.754162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.754162 (E_RNA) where: Base-Base interactions energy: -99.907 where: short stacking energy: -60.296 Base-Backbone interact. energy: -0.254 local terms energy: -74.593452 where: bonds (distance) C4'-P energy: -21.856 bonds (distance) P-C4' energy: -14.580 flat angles C4'-P-C4' energy: -19.066 flat angles P-C4'-P energy: -10.551 tors. eta vs tors. theta energy: -8.541 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: 8, replica: 2 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -163.007127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.007127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.043602 (E_RNA) where: Base-Base interactions energy: -96.345 where: short stacking energy: -52.735 Base-Backbone interact. energy: -0.254 local terms energy: -66.444687 where: bonds (distance) C4'-P energy: -12.115 bonds (distance) P-C4' energy: -22.260 flat angles C4'-P-C4' energy: -13.338 flat angles P-C4'-P energy: -9.560 tors. eta vs tors. theta energy: -9.172 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: 3 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -152.183193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.183193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.183193 (E_RNA) where: Base-Base interactions energy: -75.511 where: short stacking energy: -46.578 Base-Backbone interact. energy: 1.400 local terms energy: -78.072411 where: bonds (distance) C4'-P energy: -17.872 bonds (distance) P-C4' energy: -23.294 flat angles C4'-P-C4' energy: -19.606 flat angles P-C4'-P energy: -8.823 tors. eta vs tors. theta energy: -8.478 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: 10, replica: 4 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -136.301484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.301484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.302288 (E_RNA) where: Base-Base interactions energy: -68.322 where: short stacking energy: -42.746 Base-Backbone interact. energy: -0.047 local terms energy: -67.932812 where: bonds (distance) C4'-P energy: -19.824 bonds (distance) P-C4' energy: -18.136 flat angles C4'-P-C4' energy: -16.825 flat angles P-C4'-P energy: -8.167 tors. eta vs tors. theta energy: -4.981 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: 6 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -243.917220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.917220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.206339 (E_RNA) where: Base-Base interactions energy: -139.121 where: short stacking energy: -94.532 Base-Backbone interact. energy: 0.545 local terms energy: -105.630001 where: bonds (distance) C4'-P energy: -19.591 bonds (distance) P-C4' energy: -21.092 flat angles C4'-P-C4' energy: -21.549 flat angles P-C4'-P energy: -16.938 tors. eta vs tors. theta energy: -26.460 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: 2, replica: 8 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -226.709270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.709270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.709270 (E_RNA) where: Base-Base interactions energy: -129.161 where: short stacking energy: -81.806 Base-Backbone interact. energy: 0.166 local terms energy: -97.713872 where: bonds (distance) C4'-P energy: -20.011 bonds (distance) P-C4' energy: -18.679 flat angles C4'-P-C4' energy: -19.460 flat angles P-C4'-P energy: -14.900 tors. eta vs tors. theta energy: -24.665 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: 3, replica: 1 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -211.605743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.605743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.659751 (E_RNA) where: Base-Base interactions energy: -113.058 where: short stacking energy: -75.850 Base-Backbone interact. energy: -0.021 local terms energy: -98.580850 where: bonds (distance) C4'-P energy: -19.055 bonds (distance) P-C4' energy: -19.681 flat angles C4'-P-C4' energy: -20.412 flat angles P-C4'-P energy: -14.975 tors. eta vs tors. theta energy: -24.458 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: 121 Temperature: 1.050000 Total energy: -208.191459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.191459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.197017 (E_RNA) where: Base-Base interactions energy: -120.734 where: short stacking energy: -72.492 Base-Backbone interact. energy: -0.037 local terms energy: -87.425216 where: bonds (distance) C4'-P energy: -16.676 bonds (distance) P-C4' energy: -20.083 flat angles C4'-P-C4' energy: -17.861 flat angles P-C4'-P energy: -12.433 tors. eta vs tors. theta energy: -20.373 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: 10 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -173.450720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.450720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.450720 (E_RNA) where: Base-Base interactions energy: -92.880 where: short stacking energy: -55.943 Base-Backbone interact. energy: -0.853 local terms energy: -79.717512 where: bonds (distance) C4'-P energy: -16.475 bonds (distance) P-C4' energy: -21.674 flat angles C4'-P-C4' energy: -17.485 flat angles P-C4'-P energy: -16.000 tors. eta vs tors. theta energy: -8.084 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: 9 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -173.113925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.113925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.113925 (E_RNA) where: Base-Base interactions energy: -91.293 where: short stacking energy: -50.199 Base-Backbone interact. energy: -0.018 local terms energy: -81.802401 where: bonds (distance) C4'-P energy: -14.345 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -16.544 flat angles P-C4'-P energy: -10.605 tors. eta vs tors. theta energy: -17.232 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: 7, replica: 5 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -158.755927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.755927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.757264 (E_RNA) where: Base-Base interactions energy: -82.276 where: short stacking energy: -53.465 Base-Backbone interact. energy: -0.082 local terms energy: -76.398955 where: bonds (distance) C4'-P energy: -15.262 bonds (distance) P-C4' energy: -19.966 flat angles C4'-P-C4' energy: -16.559 flat angles P-C4'-P energy: -13.606 tors. eta vs tors. theta energy: -11.006 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: 2 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -148.937207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.937207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.958190 (E_RNA) where: Base-Base interactions energy: -83.017 where: short stacking energy: -48.685 Base-Backbone interact. energy: -0.326 local terms energy: -65.614577 where: bonds (distance) C4'-P energy: -19.893 bonds (distance) P-C4' energy: -20.124 flat angles C4'-P-C4' energy: -14.826 flat angles P-C4'-P energy: -3.103 tors. eta vs tors. theta energy: -7.669 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: 121 Temperature: 1.300000 Total energy: -133.718443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.718443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.718443 (E_RNA) where: Base-Base interactions energy: -69.167 where: short stacking energy: -46.869 Base-Backbone interact. energy: -0.214 local terms energy: -64.337778 where: bonds (distance) C4'-P energy: -15.990 bonds (distance) P-C4' energy: -18.181 flat angles C4'-P-C4' energy: -12.124 flat angles P-C4'-P energy: -12.538 tors. eta vs tors. theta energy: -5.506 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: 10, replica: 4 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -137.895675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.895675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.921148 (E_RNA) where: Base-Base interactions energy: -72.436 where: short stacking energy: -46.412 Base-Backbone interact. energy: -0.178 local terms energy: -65.307168 where: bonds (distance) C4'-P energy: -18.286 bonds (distance) P-C4' energy: -15.958 flat angles C4'-P-C4' energy: -14.076 flat angles P-C4'-P energy: -8.163 tors. eta vs tors. theta energy: -8.823 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: 8 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -236.500373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.500373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.500373 (E_RNA) where: Base-Base interactions energy: -131.298 where: short stacking energy: -85.785 Base-Backbone interact. energy: -0.181 local terms energy: -105.022300 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -21.515 flat angles P-C4'-P energy: -19.055 tors. eta vs tors. theta energy: -20.843 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: 2, replica: 6 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -222.279531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.279531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.291713 (E_RNA) where: Base-Base interactions energy: -126.789 where: short stacking energy: -84.834 Base-Backbone interact. energy: 0.473 local terms energy: -95.975824 where: bonds (distance) C4'-P energy: -18.421 bonds (distance) P-C4' energy: -24.282 flat angles C4'-P-C4' energy: -21.826 flat angles P-C4'-P energy: -9.172 tors. eta vs tors. theta energy: -22.274 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: 122 Temperature: 1.000000 Total energy: -204.122693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.122693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.161743 (E_RNA) where: Base-Base interactions energy: -113.209 where: short stacking energy: -69.043 Base-Backbone interact. energy: -0.213 local terms energy: -90.740022 where: bonds (distance) C4'-P energy: -19.833 bonds (distance) P-C4' energy: -18.917 flat angles C4'-P-C4' energy: -20.387 flat angles P-C4'-P energy: -15.654 tors. eta vs tors. theta energy: -15.948 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: 1 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -203.051571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.051571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.111853 (E_RNA) where: Base-Base interactions energy: -118.415 where: short stacking energy: -69.081 Base-Backbone interact. energy: -0.010 local terms energy: -84.686724 where: bonds (distance) C4'-P energy: -13.814 bonds (distance) P-C4' energy: -20.527 flat angles C4'-P-C4' energy: -19.850 flat angles P-C4'-P energy: -11.635 tors. eta vs tors. theta energy: -18.861 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: 9 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -188.903278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.903278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.903278 (E_RNA) where: Base-Base interactions energy: -103.449 where: short stacking energy: -65.891 Base-Backbone interact. energy: -0.081 local terms energy: -85.374049 where: bonds (distance) C4'-P energy: -19.755 bonds (distance) P-C4' energy: -16.717 flat angles C4'-P-C4' energy: -21.424 flat angles P-C4'-P energy: -12.903 tors. eta vs tors. theta energy: -14.575 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: 6, replica: 10 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -179.421906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.421906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.421906 (E_RNA) where: Base-Base interactions energy: -105.171 where: short stacking energy: -70.058 Base-Backbone interact. energy: -0.037 local terms energy: -74.213541 where: bonds (distance) C4'-P energy: -19.727 bonds (distance) P-C4' energy: -10.010 flat angles C4'-P-C4' energy: -16.778 flat angles P-C4'-P energy: -12.954 tors. eta vs tors. theta energy: -14.745 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: 7, replica: 2 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -154.598351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.598351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.598351 (E_RNA) where: Base-Base interactions energy: -82.316 where: short stacking energy: -48.997 Base-Backbone interact. energy: -0.159 local terms energy: -72.122970 where: bonds (distance) C4'-P energy: -16.222 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -20.398 flat angles P-C4'-P energy: -8.190 tors. eta vs tors. theta energy: -3.197 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: 8, replica: 5 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -139.541291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.541291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.792622 (E_RNA) where: Base-Base interactions energy: -64.102 where: short stacking energy: -38.234 Base-Backbone interact. energy: -0.145 local terms energy: -75.545894 where: bonds (distance) C4'-P energy: -22.995 bonds (distance) P-C4' energy: -20.177 flat angles C4'-P-C4' energy: -13.241 flat angles P-C4'-P energy: -12.790 tors. eta vs tors. theta energy: -6.343 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: 9, replica: 3 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -149.417301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.417301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.559626 (E_RNA) where: Base-Base interactions energy: -82.503 where: short stacking energy: -54.247 Base-Backbone interact. energy: -0.273 local terms energy: -66.783879 where: bonds (distance) C4'-P energy: -16.013 bonds (distance) P-C4' energy: -13.806 flat angles C4'-P-C4' energy: -21.567 flat angles P-C4'-P energy: -6.772 tors. eta vs tors. theta energy: -8.626 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: 4 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -140.262183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.262183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.271131 (E_RNA) where: Base-Base interactions energy: -75.816 where: short stacking energy: -40.481 Base-Backbone interact. energy: 1.459 local terms energy: -65.914468 where: bonds (distance) C4'-P energy: -14.999 bonds (distance) P-C4' energy: -17.911 flat angles C4'-P-C4' energy: -18.812 flat angles P-C4'-P energy: -7.356 tors. eta vs tors. theta energy: -6.836 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: 8 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -236.574930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.574930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.574930 (E_RNA) where: Base-Base interactions energy: -131.583 where: short stacking energy: -88.016 Base-Backbone interact. energy: -0.012 local terms energy: -104.980128 where: bonds (distance) C4'-P energy: -18.612 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -20.280 flat angles P-C4'-P energy: -15.235 tors. eta vs tors. theta energy: -25.362 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: 2, replica: 6 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -211.540649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.540649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.540649 (E_RNA) where: Base-Base interactions energy: -123.237 where: short stacking energy: -80.654 Base-Backbone interact. energy: -0.018 local terms energy: -88.285127 where: bonds (distance) C4'-P energy: -16.413 bonds (distance) P-C4' energy: -19.349 flat angles C4'-P-C4' energy: -21.202 flat angles P-C4'-P energy: -12.627 tors. eta vs tors. theta energy: -18.693 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: 3, replica: 7 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -196.278651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.278651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.314094 (E_RNA) where: Base-Base interactions energy: -108.807 where: short stacking energy: -65.013 Base-Backbone interact. energy: -0.227 local terms energy: -87.280210 where: bonds (distance) C4'-P energy: -17.686 bonds (distance) P-C4' energy: -18.570 flat angles C4'-P-C4' energy: -20.825 flat angles P-C4'-P energy: -15.726 tors. eta vs tors. theta energy: -14.472 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: 4, replica: 1 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -194.914226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.914226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.914226 (E_RNA) where: Base-Base interactions energy: -114.155 where: short stacking energy: -72.603 Base-Backbone interact. energy: -0.041 local terms energy: -80.718608 where: bonds (distance) C4'-P energy: -17.565 bonds (distance) P-C4' energy: -17.883 flat angles C4'-P-C4' energy: -16.536 flat angles P-C4'-P energy: -12.880 tors. eta vs tors. theta energy: -15.855 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: 5, replica: 9 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -182.163014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.163014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.163014 (E_RNA) where: Base-Base interactions energy: -101.766 where: short stacking energy: -59.408 Base-Backbone interact. energy: -1.035 local terms energy: -79.361962 where: bonds (distance) C4'-P energy: -16.857 bonds (distance) P-C4' energy: -20.272 flat angles C4'-P-C4' energy: -17.913 flat angles P-C4'-P energy: -11.762 tors. eta vs tors. theta energy: -12.557 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -149.467704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.467704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.587011 (E_RNA) where: Base-Base interactions energy: -72.096 where: short stacking energy: -46.722 Base-Backbone interact. energy: 1.127 local terms energy: -78.618174 where: bonds (distance) C4'-P energy: -18.831 bonds (distance) P-C4' energy: -17.018 flat angles C4'-P-C4' energy: -20.530 flat angles P-C4'-P energy: -15.262 tors. eta vs tors. theta energy: -6.977 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: 123 Temperature: 1.200000 Total energy: -172.886702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.886702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.926103 (E_RNA) where: Base-Base interactions energy: -78.708 where: short stacking energy: -50.778 Base-Backbone interact. energy: 0.035 local terms energy: -94.252963 where: bonds (distance) C4'-P energy: -18.533 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -21.985 flat angles P-C4'-P energy: -16.972 tors. eta vs tors. theta energy: -10.032 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: 3 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -147.102820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.102820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.219293 (E_RNA) where: Base-Base interactions energy: -78.332 where: short stacking energy: -43.229 Base-Backbone interact. energy: -0.543 local terms energy: -68.344742 where: bonds (distance) C4'-P energy: -18.598 bonds (distance) P-C4' energy: -13.213 flat angles C4'-P-C4' energy: -13.604 flat angles P-C4'-P energy: -13.204 tors. eta vs tors. theta energy: -9.726 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: 9, replica: 5 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -135.274142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.274142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.274142 (E_RNA) where: Base-Base interactions energy: -61.447 where: short stacking energy: -36.097 Base-Backbone interact. energy: -0.015 local terms energy: -73.812262 where: bonds (distance) C4'-P energy: -20.687 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -14.356 flat angles P-C4'-P energy: -8.193 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: 10, replica: 4 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -138.066792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.066792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.269343 (E_RNA) where: Base-Base interactions energy: -70.604 where: short stacking energy: -46.775 Base-Backbone interact. energy: -0.245 local terms energy: -67.420667 where: bonds (distance) C4'-P energy: -16.492 bonds (distance) P-C4' energy: -15.598 flat angles C4'-P-C4' energy: -15.999 flat angles P-C4'-P energy: -11.613 tors. eta vs tors. theta energy: -7.718 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: 6 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -234.062577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.062577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.093791 (E_RNA) where: Base-Base interactions energy: -128.160 where: short stacking energy: -84.811 Base-Backbone interact. energy: -0.018 local terms energy: -105.915941 where: bonds (distance) C4'-P energy: -21.169 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -21.647 flat angles P-C4'-P energy: -15.805 tors. eta vs tors. theta energy: -22.842 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: 8 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -224.090917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.090917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.130967 (E_RNA) where: Base-Base interactions energy: -129.530 where: short stacking energy: -83.190 Base-Backbone interact. energy: -0.174 local terms energy: -94.427150 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -20.407 flat angles C4'-P-C4' energy: -22.695 flat angles P-C4'-P energy: -12.474 tors. eta vs tors. theta energy: -17.745 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: 1 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -179.420652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.420652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.478131 (E_RNA) where: Base-Base interactions energy: -103.411 where: short stacking energy: -58.955 Base-Backbone interact. energy: -0.437 local terms energy: -75.630128 where: bonds (distance) C4'-P energy: -16.931 bonds (distance) P-C4' energy: -21.262 flat angles C4'-P-C4' energy: -19.694 flat angles P-C4'-P energy: -9.702 tors. eta vs tors. theta energy: -8.041 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: 7 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -178.733919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.733919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.756323 (E_RNA) where: Base-Base interactions energy: -88.083 where: short stacking energy: -55.769 Base-Backbone interact. energy: 0.499 local terms energy: -91.171786 where: bonds (distance) C4'-P energy: -21.133 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -20.679 flat angles P-C4'-P energy: -13.624 tors. eta vs tors. theta energy: -12.207 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: 9 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -186.789669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.789669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.789669 (E_RNA) where: Base-Base interactions energy: -106.909 where: short stacking energy: -56.945 Base-Backbone interact. energy: -0.202 local terms energy: -79.679116 where: bonds (distance) C4'-P energy: -14.308 bonds (distance) P-C4' energy: -18.513 flat angles C4'-P-C4' energy: -20.999 flat angles P-C4'-P energy: -12.354 tors. eta vs tors. theta energy: -13.505 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: 6, replica: 2 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -165.707180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.707180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.743307 (E_RNA) where: Base-Base interactions energy: -88.836 where: short stacking energy: -63.338 Base-Backbone interact. energy: 0.012 local terms energy: -76.919617 where: bonds (distance) C4'-P energy: -17.397 bonds (distance) P-C4' energy: -21.202 flat angles C4'-P-C4' energy: -10.783 flat angles P-C4'-P energy: -14.064 tors. eta vs tors. theta energy: -13.473 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: 10 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -149.368059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.368059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.370489 (E_RNA) where: Base-Base interactions energy: -72.840 where: short stacking energy: -47.419 Base-Backbone interact. energy: -0.194 local terms energy: -76.336832 where: bonds (distance) C4'-P energy: -18.024 bonds (distance) P-C4' energy: -16.304 flat angles C4'-P-C4' energy: -17.277 flat angles P-C4'-P energy: -13.855 tors. eta vs tors. theta energy: -10.877 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: 8, replica: 3 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -164.110062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.110062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.582185 (E_RNA) where: Base-Base interactions energy: -87.256 where: short stacking energy: -54.072 Base-Backbone interact. energy: -0.265 local terms energy: -77.061166 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -17.927 flat angles C4'-P-C4' energy: -19.053 flat angles P-C4'-P energy: -10.651 tors. eta vs tors. theta energy: -7.998 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -158.170268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.170268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.170268 (E_RNA) where: Base-Base interactions energy: -76.052 where: short stacking energy: -48.202 Base-Backbone interact. energy: -0.252 local terms energy: -81.867227 where: bonds (distance) C4'-P energy: -19.484 bonds (distance) P-C4' energy: -21.934 flat angles C4'-P-C4' energy: -15.470 flat angles P-C4'-P energy: -13.160 tors. eta vs tors. theta energy: -11.819 Dist. restrs. and SS energy: 0.000 (S_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: 124 Temperature: 1.350000 Total energy: -130.020981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.020981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.117161 (E_RNA) where: Base-Base interactions energy: -62.282 where: short stacking energy: -32.883 Base-Backbone interact. energy: -0.285 local terms energy: -67.550845 where: bonds (distance) C4'-P energy: -18.856 bonds (distance) P-C4' energy: -21.238 flat angles C4'-P-C4' energy: -18.953 flat angles P-C4'-P energy: -7.688 tors. eta vs tors. theta energy: -0.817 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: 6 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -249.877361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.877361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.935368 (E_RNA) where: Base-Base interactions energy: -141.231 where: short stacking energy: -96.688 Base-Backbone interact. energy: -0.014 local terms energy: -108.690725 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -22.902 flat angles C4'-P-C4' energy: -21.035 flat angles P-C4'-P energy: -18.272 tors. eta vs tors. theta energy: -25.956 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: 8 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -216.814816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.814816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.831332 (E_RNA) where: Base-Base interactions energy: -122.064 where: short stacking energy: -75.355 Base-Backbone interact. energy: -0.503 local terms energy: -94.264216 where: bonds (distance) C4'-P energy: -14.666 bonds (distance) P-C4' energy: -21.258 flat angles C4'-P-C4' energy: -16.667 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -22.362 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: 1 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -197.709145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.709145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.709145 (E_RNA) where: Base-Base interactions energy: -103.446 where: short stacking energy: -71.520 Base-Backbone interact. energy: -0.037 local terms energy: -94.225408 where: bonds (distance) C4'-P energy: -19.091 bonds (distance) P-C4' energy: -21.146 flat angles C4'-P-C4' energy: -20.314 flat angles P-C4'-P energy: -14.578 tors. eta vs tors. theta energy: -19.097 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: 4, replica: 9 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -195.058596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.058596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.058596 (E_RNA) where: Base-Base interactions energy: -113.596 where: short stacking energy: -73.687 Base-Backbone interact. energy: -0.020 local terms energy: -81.443080 where: bonds (distance) C4'-P energy: -16.319 bonds (distance) P-C4' energy: -14.850 flat angles C4'-P-C4' energy: -18.357 flat angles P-C4'-P energy: -15.229 tors. eta vs tors. theta energy: -16.688 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: 7 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -164.715366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.715366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.801211 (E_RNA) where: Base-Base interactions energy: -82.919 where: short stacking energy: -50.891 Base-Backbone interact. energy: -0.192 local terms energy: -81.690309 where: bonds (distance) C4'-P energy: -20.700 bonds (distance) P-C4' energy: -20.909 flat angles C4'-P-C4' energy: -21.829 flat angles P-C4'-P energy: -7.421 tors. eta vs tors. theta energy: -10.831 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: 6, replica: 10 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -158.609880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.609880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.609880 (E_RNA) where: Base-Base interactions energy: -77.521 where: short stacking energy: -49.016 Base-Backbone interact. energy: -1.706 local terms energy: -79.382944 where: bonds (distance) C4'-P energy: -16.020 bonds (distance) P-C4' energy: -19.512 flat angles C4'-P-C4' energy: -17.819 flat angles P-C4'-P energy: -12.856 tors. eta vs tors. theta energy: -13.176 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: 7, replica: 2 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -177.488548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.488548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.488548 (E_RNA) where: Base-Base interactions energy: -100.718 where: short stacking energy: -70.186 Base-Backbone interact. energy: -0.137 local terms energy: -76.633729 where: bonds (distance) C4'-P energy: -15.175 bonds (distance) P-C4' energy: -15.903 flat angles C4'-P-C4' energy: -15.315 flat angles P-C4'-P energy: -9.271 tors. eta vs tors. theta energy: -20.970 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: 8, replica: 4 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -143.554201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.554201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.554201 (E_RNA) where: Base-Base interactions energy: -78.623 where: short stacking energy: -43.163 Base-Backbone interact. energy: -0.015 local terms energy: -64.916041 where: bonds (distance) C4'-P energy: -15.564 bonds (distance) P-C4' energy: -20.511 flat angles C4'-P-C4' energy: -16.419 flat angles P-C4'-P energy: -8.246 tors. eta vs tors. theta energy: -4.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -150.434024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.434024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.447793 (E_RNA) where: Base-Base interactions energy: -78.341 where: short stacking energy: -45.198 Base-Backbone interact. energy: 0.460 local terms energy: -72.565984 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -16.630 flat angles C4'-P-C4' energy: -13.793 flat angles P-C4'-P energy: -17.053 tors. eta vs tors. theta energy: -5.657 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: 5 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -144.495803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.495803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.575998 (E_RNA) where: Base-Base interactions energy: -74.713 where: short stacking energy: -46.751 Base-Backbone interact. energy: -0.043 local terms energy: -69.819542 where: bonds (distance) C4'-P energy: -20.723 bonds (distance) P-C4' energy: -19.760 flat angles C4'-P-C4' energy: -10.943 flat angles P-C4'-P energy: -11.245 tors. eta vs tors. theta energy: -7.149 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: 6 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -249.646256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.646256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.680367 (E_RNA) where: Base-Base interactions energy: -139.595 where: short stacking energy: -95.395 Base-Backbone interact. energy: 0.449 local terms energy: -110.533863 where: bonds (distance) C4'-P energy: -23.414 bonds (distance) P-C4' energy: -22.187 flat angles C4'-P-C4' energy: -22.154 flat angles P-C4'-P energy: -13.770 tors. eta vs tors. theta energy: -29.009 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: 8 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -217.867519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.867519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.971112 (E_RNA) where: Base-Base interactions energy: -117.429 where: short stacking energy: -79.582 Base-Backbone interact. energy: -0.033 local terms energy: -100.509202 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -18.646 flat angles C4'-P-C4' energy: -24.044 flat angles P-C4'-P energy: -13.082 tors. eta vs tors. theta energy: -24.122 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: 9 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -209.501352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.501352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.501352 (E_RNA) where: Base-Base interactions energy: -118.400 where: short stacking energy: -75.511 Base-Backbone interact. energy: -0.012 local terms energy: -91.090055 where: bonds (distance) C4'-P energy: -16.129 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -18.266 flat angles P-C4'-P energy: -15.827 tors. eta vs tors. theta energy: -20.006 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: 4, replica: 1 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -190.258802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.258802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.258802 (E_RNA) where: Base-Base interactions energy: -98.932 where: short stacking energy: -65.314 Base-Backbone interact. energy: -1.046 local terms energy: -90.280875 where: bonds (distance) C4'-P energy: -21.298 bonds (distance) P-C4' energy: -22.887 flat angles C4'-P-C4' energy: -14.311 flat angles P-C4'-P energy: -15.690 tors. eta vs tors. theta energy: -16.095 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -167.456147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.456147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.643979 (E_RNA) where: Base-Base interactions energy: -81.053 where: short stacking energy: -52.076 Base-Backbone interact. energy: -0.308 local terms energy: -86.282931 where: bonds (distance) C4'-P energy: -18.579 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -19.352 flat angles P-C4'-P energy: -17.574 tors. eta vs tors. theta energy: -7.759 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: 6, replica: 10 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -178.027918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.027918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.054786 (E_RNA) where: Base-Base interactions energy: -96.342 where: short stacking energy: -55.546 Base-Backbone interact. energy: -0.296 local terms energy: -81.416817 where: bonds (distance) C4'-P energy: -20.043 bonds (distance) P-C4' energy: -20.237 flat angles C4'-P-C4' energy: -19.300 flat angles P-C4'-P energy: -12.105 tors. eta vs tors. theta energy: -9.732 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: 2 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -167.456083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.456083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.456083 (E_RNA) where: Base-Base interactions energy: -85.637 where: short stacking energy: -62.785 Base-Backbone interact. energy: 0.500 local terms energy: -82.318823 where: bonds (distance) C4'-P energy: -17.580 bonds (distance) P-C4' energy: -15.792 flat angles C4'-P-C4' energy: -15.377 flat angles P-C4'-P energy: -15.741 tors. eta vs tors. theta energy: -17.828 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: 126 Temperature: 1.250000 Total energy: -152.029875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.029875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.193413 (E_RNA) where: Base-Base interactions energy: -72.254 where: short stacking energy: -36.155 Base-Backbone interact. energy: -0.392 local terms energy: -79.548030 where: bonds (distance) C4'-P energy: -19.862 bonds (distance) P-C4' energy: -17.911 flat angles C4'-P-C4' energy: -19.045 flat angles P-C4'-P energy: -15.182 tors. eta vs tors. theta energy: -7.549 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: 5 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -138.212116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.212116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.254655 (E_RNA) where: Base-Base interactions energy: -68.765 where: short stacking energy: -44.343 Base-Backbone interact. energy: -0.219 local terms energy: -69.270849 where: bonds (distance) C4'-P energy: -16.587 bonds (distance) P-C4' energy: -18.548 flat angles C4'-P-C4' energy: -15.842 flat angles P-C4'-P energy: -14.075 tors. eta vs tors. theta energy: -4.219 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: 126 Temperature: 1.350000 Total energy: -129.869120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.869120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.869120 (E_RNA) where: Base-Base interactions energy: -71.264 where: short stacking energy: -45.505 Base-Backbone interact. energy: -0.653 local terms energy: -57.952579 where: bonds (distance) C4'-P energy: -15.987 bonds (distance) P-C4' energy: -15.228 flat angles C4'-P-C4' energy: -13.981 flat angles P-C4'-P energy: -8.059 tors. eta vs tors. theta energy: -4.698 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: 1, replica: 6 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -246.355091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.355091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.375009 (E_RNA) where: Base-Base interactions energy: -131.400 where: short stacking energy: -96.416 Base-Backbone interact. energy: -0.334 local terms energy: -114.640532 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -25.233 flat angles P-C4'-P energy: -13.899 tors. eta vs tors. theta energy: -27.899 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: 9 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -211.033279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.033279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.646346 (E_RNA) where: Base-Base interactions energy: -115.479 where: short stacking energy: -71.102 Base-Backbone interact. energy: -0.134 local terms energy: -96.034035 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -18.139 flat angles P-C4'-P energy: -13.993 tors. eta vs tors. theta energy: -18.783 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -193.197961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.197961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.197961 (E_RNA) where: Base-Base interactions energy: -105.885 where: short stacking energy: -60.126 Base-Backbone interact. energy: -0.139 local terms energy: -87.174160 where: bonds (distance) C4'-P energy: -18.895 bonds (distance) P-C4' energy: -23.901 flat angles C4'-P-C4' energy: -17.848 flat angles P-C4'-P energy: -11.399 tors. eta vs tors. theta energy: -15.131 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: 4, replica: 7 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -170.604186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.604186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.658971 (E_RNA) where: Base-Base interactions energy: -89.865 where: short stacking energy: -62.211 Base-Backbone interact. energy: -0.389 local terms energy: -80.404614 where: bonds (distance) C4'-P energy: -13.761 bonds (distance) P-C4' energy: -17.990 flat angles C4'-P-C4' energy: -20.675 flat angles P-C4'-P energy: -11.730 tors. eta vs tors. theta energy: -16.249 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: 127 Temperature: 1.100000 Total energy: -171.078458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.078458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.078458 (E_RNA) where: Base-Base interactions energy: -96.171 where: short stacking energy: -62.931 Base-Backbone interact. energy: 1.023 local terms energy: -75.929569 where: bonds (distance) C4'-P energy: -16.837 bonds (distance) P-C4' energy: -19.759 flat angles C4'-P-C4' energy: -14.311 flat angles P-C4'-P energy: -10.756 tors. eta vs tors. theta energy: -14.265 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: 6, replica: 2 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -187.336717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.336717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.336717 (E_RNA) where: Base-Base interactions energy: -99.809 where: short stacking energy: -63.038 Base-Backbone interact. energy: -0.513 local terms energy: -87.014817 where: bonds (distance) C4'-P energy: -15.271 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -21.683 flat angles P-C4'-P energy: -11.897 tors. eta vs tors. theta energy: -14.881 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: 7, replica: 10 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -163.835874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.835874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.837943 (E_RNA) where: Base-Base interactions energy: -76.011 where: short stacking energy: -48.286 Base-Backbone interact. energy: -0.201 local terms energy: -87.626109 where: bonds (distance) C4'-P energy: -21.041 bonds (distance) P-C4' energy: -23.684 flat angles C4'-P-C4' energy: -20.060 flat angles P-C4'-P energy: -9.897 tors. eta vs tors. theta energy: -12.944 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: 4 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -137.242066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.242066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.395295 (E_RNA) where: Base-Base interactions energy: -65.733 where: short stacking energy: -37.605 Base-Backbone interact. energy: -0.261 local terms energy: -71.401254 where: bonds (distance) C4'-P energy: -18.337 bonds (distance) P-C4' energy: -20.647 flat angles C4'-P-C4' energy: -18.149 flat angles P-C4'-P energy: -7.629 tors. eta vs tors. theta energy: -6.639 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: 9, replica: 5 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -150.802583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.802583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.806701 (E_RNA) where: Base-Base interactions energy: -82.815 where: short stacking energy: -52.849 Base-Backbone interact. energy: -0.252 local terms energy: -67.740115 where: bonds (distance) C4'-P energy: -15.708 bonds (distance) P-C4' energy: -16.115 flat angles C4'-P-C4' energy: -19.296 flat angles P-C4'-P energy: -7.919 tors. eta vs tors. theta energy: -8.701 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: 3 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -133.089288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.089288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.089731 (E_RNA) where: Base-Base interactions energy: -72.671 where: short stacking energy: -41.923 Base-Backbone interact. energy: -0.103 local terms energy: -60.316161 where: bonds (distance) C4'-P energy: -17.353 bonds (distance) P-C4' energy: -14.744 flat angles C4'-P-C4' energy: -13.287 flat angles P-C4'-P energy: -10.412 tors. eta vs tors. theta energy: -4.520 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: 1, replica: 6 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -242.164043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.164043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.213133 (E_RNA) where: Base-Base interactions energy: -142.945 where: short stacking energy: -98.477 Base-Backbone interact. energy: -0.087 local terms energy: -99.181286 where: bonds (distance) C4'-P energy: -19.443 bonds (distance) P-C4' energy: -19.752 flat angles C4'-P-C4' energy: -23.192 flat angles P-C4'-P energy: -10.639 tors. eta vs tors. theta energy: -26.155 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: 9 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -214.436852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.436852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.553542 (E_RNA) where: Base-Base interactions energy: -119.800 where: short stacking energy: -73.986 Base-Backbone interact. energy: -0.300 local terms energy: -94.453033 where: bonds (distance) C4'-P energy: -19.093 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -20.608 flat angles P-C4'-P energy: -13.037 tors. eta vs tors. theta energy: -17.583 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: 8 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -195.395480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.395480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.395480 (E_RNA) where: Base-Base interactions energy: -96.744 where: short stacking energy: -65.460 Base-Backbone interact. energy: -0.137 local terms energy: -98.514127 where: bonds (distance) C4'-P energy: -18.379 bonds (distance) P-C4' energy: -22.791 flat angles C4'-P-C4' energy: -23.266 flat angles P-C4'-P energy: -16.386 tors. eta vs tors. theta energy: -17.692 Dist. restrs. and SS energy: 0.000 (S_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: 128 Temperature: 1.050000 Total energy: -162.064215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.064215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.150202 (E_RNA) where: Base-Base interactions energy: -76.356 where: short stacking energy: -47.141 Base-Backbone interact. energy: -0.179 local terms energy: -85.615045 where: bonds (distance) C4'-P energy: -22.019 bonds (distance) P-C4' energy: -21.781 flat angles C4'-P-C4' energy: -20.539 flat angles P-C4'-P energy: -14.283 tors. eta vs tors. theta energy: -6.994 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: 2 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -181.908050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.908050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.952594 (E_RNA) where: Base-Base interactions energy: -101.822 where: short stacking energy: -66.968 Base-Backbone interact. energy: -0.155 local terms energy: -79.974875 where: bonds (distance) C4'-P energy: -17.717 bonds (distance) P-C4' energy: -22.783 flat angles C4'-P-C4' energy: -16.600 flat angles P-C4'-P energy: -9.104 tors. eta vs tors. theta energy: -13.771 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: 128 Temperature: 1.150000 Total energy: -170.344218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.344218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.344218 (E_RNA) where: Base-Base interactions energy: -89.922 where: short stacking energy: -59.339 Base-Backbone interact. energy: -0.084 local terms energy: -80.337872 where: bonds (distance) C4'-P energy: -16.558 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -15.098 flat angles P-C4'-P energy: -10.159 tors. eta vs tors. theta energy: -18.115 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: 7, replica: 4 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -152.974008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.974008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.974008 (E_RNA) where: Base-Base interactions energy: -78.660 where: short stacking energy: -47.954 Base-Backbone interact. energy: 1.207 local terms energy: -75.521086 where: bonds (distance) C4'-P energy: -18.182 bonds (distance) P-C4' energy: -16.566 flat angles C4'-P-C4' energy: -15.512 flat angles P-C4'-P energy: -15.112 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: 8, replica: 10 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -163.841304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.841304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.841304 (E_RNA) where: Base-Base interactions energy: -88.214 where: short stacking energy: -50.057 Base-Backbone interact. energy: -0.172 local terms energy: -75.455591 where: bonds (distance) C4'-P energy: -19.546 bonds (distance) P-C4' energy: -21.210 flat angles C4'-P-C4' energy: -17.518 flat angles P-C4'-P energy: -5.129 tors. eta vs tors. theta energy: -12.052 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: 9, replica: 5 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -141.734420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.734420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.734808 (E_RNA) where: Base-Base interactions energy: -76.838 where: short stacking energy: -41.540 Base-Backbone interact. energy: -0.426 local terms energy: -64.470925 where: bonds (distance) C4'-P energy: -14.564 bonds (distance) P-C4' energy: -16.776 flat angles C4'-P-C4' energy: -20.855 flat angles P-C4'-P energy: -9.357 tors. eta vs tors. theta energy: -2.919 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: 10, replica: 3 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -139.228247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.228247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.259672 (E_RNA) where: Base-Base interactions energy: -67.443 where: short stacking energy: -39.612 Base-Backbone interact. energy: -0.142 local terms energy: -71.674828 where: bonds (distance) C4'-P energy: -17.151 bonds (distance) P-C4' energy: -21.061 flat angles C4'-P-C4' energy: -20.757 flat angles P-C4'-P energy: -11.814 tors. eta vs tors. theta energy: -0.892 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: 6 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -246.915277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.915277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.185247 (E_RNA) where: Base-Base interactions energy: -145.923 where: short stacking energy: -103.291 Base-Backbone interact. energy: 0.762 local terms energy: -102.023639 where: bonds (distance) C4'-P energy: -22.005 bonds (distance) P-C4' energy: -19.748 flat angles C4'-P-C4' energy: -23.194 flat angles P-C4'-P energy: -10.758 tors. eta vs tors. theta energy: -26.319 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: 2, replica: 9 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -218.165859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.165859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.488738 (E_RNA) where: Base-Base interactions energy: -125.927 where: short stacking energy: -83.043 Base-Backbone interact. energy: -0.167 local terms energy: -92.394335 where: bonds (distance) C4'-P energy: -19.978 bonds (distance) P-C4' energy: -15.662 flat angles C4'-P-C4' energy: -21.476 flat angles P-C4'-P energy: -13.661 tors. eta vs tors. theta energy: -21.618 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: 3, replica: 8 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -185.814858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.814858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.818321 (E_RNA) where: Base-Base interactions energy: -98.344 where: short stacking energy: -63.047 Base-Backbone interact. energy: -0.117 local terms energy: -87.357242 where: bonds (distance) C4'-P energy: -16.640 bonds (distance) P-C4' energy: -24.225 flat angles C4'-P-C4' energy: -22.929 flat angles P-C4'-P energy: -12.374 tors. eta vs tors. theta energy: -11.189 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: 2 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -189.612004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.612004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.612004 (E_RNA) where: Base-Base interactions energy: -107.404 where: short stacking energy: -74.028 Base-Backbone interact. energy: -0.153 local terms energy: -82.055485 where: bonds (distance) C4'-P energy: -16.351 bonds (distance) P-C4' energy: -19.030 flat angles C4'-P-C4' energy: -19.945 flat angles P-C4'-P energy: -7.590 tors. eta vs tors. theta energy: -19.140 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: 5, replica: 7 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -184.261552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.261552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.261552 (E_RNA) where: Base-Base interactions energy: -101.726 where: short stacking energy: -57.142 Base-Backbone interact. energy: -0.193 local terms energy: -82.342719 where: bonds (distance) C4'-P energy: -16.969 bonds (distance) P-C4' energy: -13.750 flat angles C4'-P-C4' energy: -23.483 flat angles P-C4'-P energy: -14.190 tors. eta vs tors. theta energy: -13.950 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: 6, replica: 1 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -183.890684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.890684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.890684 (E_RNA) where: Base-Base interactions energy: -108.785 where: short stacking energy: -64.711 Base-Backbone interact. energy: -0.786 local terms energy: -74.319699 where: bonds (distance) C4'-P energy: -10.323 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -13.319 flat angles P-C4'-P energy: -10.949 tors. eta vs tors. theta energy: -16.755 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: 7, replica: 4 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -181.741049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.741049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.749663 (E_RNA) where: Base-Base interactions energy: -108.251 where: short stacking energy: -68.917 Base-Backbone interact. energy: -0.018 local terms energy: -73.480789 where: bonds (distance) C4'-P energy: -15.727 bonds (distance) P-C4' energy: -17.230 flat angles C4'-P-C4' energy: -11.485 flat angles P-C4'-P energy: -11.961 tors. eta vs tors. theta energy: -17.077 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: 5 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -161.112088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.112088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.112088 (E_RNA) where: Base-Base interactions energy: -84.860 where: short stacking energy: -47.126 Base-Backbone interact. energy: -0.109 local terms energy: -76.143314 where: bonds (distance) C4'-P energy: -21.002 bonds (distance) P-C4' energy: -16.895 flat angles C4'-P-C4' energy: -16.249 flat angles P-C4'-P energy: -13.077 tors. eta vs tors. theta energy: -8.920 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: 9, replica: 10 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -153.031950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.031950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.128361 (E_RNA) where: Base-Base interactions energy: -77.313 where: short stacking energy: -51.406 Base-Backbone interact. energy: -0.044 local terms energy: -75.771432 where: bonds (distance) C4'-P energy: -15.623 bonds (distance) P-C4' energy: -22.467 flat angles C4'-P-C4' energy: -17.352 flat angles P-C4'-P energy: -8.269 tors. eta vs tors. theta energy: -12.059 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: 3 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -141.970976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.970976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.065982 (E_RNA) where: Base-Base interactions energy: -65.827 where: short stacking energy: -38.925 Base-Backbone interact. energy: 0.094 local terms energy: -76.333695 where: bonds (distance) C4'-P energy: -17.142 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -13.981 flat angles P-C4'-P energy: -11.497 tors. eta vs tors. theta energy: -9.213 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: 6 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -220.242098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.242098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.274016 (E_RNA) where: Base-Base interactions energy: -134.485 where: short stacking energy: -75.996 Base-Backbone interact. energy: -0.086 local terms energy: -85.702456 where: bonds (distance) C4'-P energy: -15.760 bonds (distance) P-C4' energy: -22.482 flat angles C4'-P-C4' energy: -20.607 flat angles P-C4'-P energy: -6.915 tors. eta vs tors. theta energy: -19.938 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: 9 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -220.981259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.981259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.066512 (E_RNA) where: Base-Base interactions energy: -121.623 where: short stacking energy: -78.540 Base-Backbone interact. energy: -0.087 local terms energy: -99.356575 where: bonds (distance) C4'-P energy: -15.997 bonds (distance) P-C4' energy: -20.217 flat angles C4'-P-C4' energy: -23.016 flat angles P-C4'-P energy: -15.685 tors. eta vs tors. theta energy: -24.442 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: 2 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -199.100032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.100032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.100032 (E_RNA) where: Base-Base interactions energy: -114.562 where: short stacking energy: -71.775 Base-Backbone interact. energy: -0.022 local terms energy: -84.516501 where: bonds (distance) C4'-P energy: -18.633 bonds (distance) P-C4' energy: -21.957 flat angles C4'-P-C4' energy: -16.719 flat angles P-C4'-P energy: -10.010 tors. eta vs tors. theta energy: -17.197 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: 4, replica: 8 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -198.037937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.037937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.037937 (E_RNA) where: Base-Base interactions energy: -106.560 where: short stacking energy: -70.983 Base-Backbone interact. energy: -0.020 local terms energy: -91.457611 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -20.932 flat angles C4'-P-C4' energy: -19.437 flat angles P-C4'-P energy: -11.405 tors. eta vs tors. theta energy: -15.917 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: 7 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -191.576933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.576933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.576933 (E_RNA) where: Base-Base interactions energy: -101.765 where: short stacking energy: -58.003 Base-Backbone interact. energy: -0.485 local terms energy: -89.327026 where: bonds (distance) C4'-P energy: -19.431 bonds (distance) P-C4' energy: -20.262 flat angles C4'-P-C4' energy: -22.525 flat angles P-C4'-P energy: -12.696 tors. eta vs tors. theta energy: -14.414 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: 6, replica: 1 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -182.668902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.668902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.719945 (E_RNA) where: Base-Base interactions energy: -105.961 where: short stacking energy: -54.706 Base-Backbone interact. energy: -0.339 local terms energy: -76.419359 where: bonds (distance) C4'-P energy: -17.742 bonds (distance) P-C4' energy: -19.157 flat angles C4'-P-C4' energy: -16.846 flat angles P-C4'-P energy: -11.986 tors. eta vs tors. theta energy: -10.687 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: 5 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -162.691951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.691951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.711173 (E_RNA) where: Base-Base interactions energy: -83.053 where: short stacking energy: -41.692 Base-Backbone interact. energy: -0.161 local terms energy: -79.497868 where: bonds (distance) C4'-P energy: -16.461 bonds (distance) P-C4' energy: -23.385 flat angles C4'-P-C4' energy: -16.126 flat angles P-C4'-P energy: -10.459 tors. eta vs tors. theta energy: -13.067 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: 8, replica: 4 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -174.903254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.903254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.903254 (E_RNA) where: Base-Base interactions energy: -100.520 where: short stacking energy: -65.728 Base-Backbone interact. energy: -0.108 local terms energy: -74.275268 where: bonds (distance) C4'-P energy: -17.412 bonds (distance) P-C4' energy: -15.757 flat angles C4'-P-C4' energy: -18.165 flat angles P-C4'-P energy: -5.638 tors. eta vs tors. theta energy: -17.304 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: 9, replica: 3 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -144.007192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.007192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.007192 (E_RNA) where: Base-Base interactions energy: -87.287 where: short stacking energy: -48.386 Base-Backbone interact. energy: -0.287 local terms energy: -56.433719 where: bonds (distance) C4'-P energy: -10.915 bonds (distance) P-C4' energy: -16.084 flat angles C4'-P-C4' energy: -10.402 flat angles P-C4'-P energy: -10.485 tors. eta vs tors. theta energy: -8.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -142.010288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.010288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.010288 (E_RNA) where: Base-Base interactions energy: -72.069 where: short stacking energy: -41.251 Base-Backbone interact. energy: -0.984 local terms energy: -68.957143 where: bonds (distance) C4'-P energy: -19.792 bonds (distance) P-C4' energy: -22.457 flat angles C4'-P-C4' energy: -8.133 flat angles P-C4'-P energy: -7.058 tors. eta vs tors. theta energy: -11.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -240.003860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.003860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.003860 (E_RNA) where: Base-Base interactions energy: -133.639 where: short stacking energy: -88.891 Base-Backbone interact. energy: -0.019 local terms energy: -106.345140 where: bonds (distance) C4'-P energy: -18.604 bonds (distance) P-C4' energy: -23.987 flat angles C4'-P-C4' energy: -22.520 flat angles P-C4'-P energy: -11.598 tors. eta vs tors. theta energy: -29.636 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: 2 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -210.707920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.707920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.707920 (E_RNA) where: Base-Base interactions energy: -118.924 where: short stacking energy: -77.590 Base-Backbone interact. energy: -0.089 local terms energy: -91.694460 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -20.050 flat angles P-C4'-P energy: -9.339 tors. eta vs tors. theta energy: -16.656 Dist. restrs. and SS energy: 0.000 (S_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: -236.267638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.267638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.267638 (E_RNA) where: Base-Base interactions energy: -139.167 where: short stacking energy: -90.191 Base-Backbone interact. energy: -0.197 local terms energy: -96.903529 where: bonds (distance) C4'-P energy: -16.326 bonds (distance) P-C4' energy: -20.880 flat angles C4'-P-C4' energy: -23.751 flat angles P-C4'-P energy: -15.152 tors. eta vs tors. theta energy: -20.793 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: 4, replica: 7 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -212.713296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.713296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.713296 (E_RNA) where: Base-Base interactions energy: -116.517 where: short stacking energy: -76.111 Base-Backbone interact. energy: -0.117 local terms energy: -96.079725 where: bonds (distance) C4'-P energy: -21.137 bonds (distance) P-C4' energy: -18.591 flat angles C4'-P-C4' energy: -21.883 flat angles P-C4'-P energy: -15.440 tors. eta vs tors. theta energy: -19.028 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: 5, replica: 8 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -181.820177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.820177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.821956 (E_RNA) where: Base-Base interactions energy: -102.172 where: short stacking energy: -59.074 Base-Backbone interact. energy: -0.120 local terms energy: -79.530171 where: bonds (distance) C4'-P energy: -21.343 bonds (distance) P-C4' energy: -13.836 flat angles C4'-P-C4' energy: -20.403 flat angles P-C4'-P energy: -7.373 tors. eta vs tors. theta energy: -16.575 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: 5 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -163.395060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.395060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.672986 (E_RNA) where: Base-Base interactions energy: -87.731 where: short stacking energy: -56.134 Base-Backbone interact. energy: 0.331 local terms energy: -76.273062 where: bonds (distance) C4'-P energy: -15.528 bonds (distance) P-C4' energy: -24.996 flat angles C4'-P-C4' energy: -6.937 flat angles P-C4'-P energy: -17.498 tors. eta vs tors. theta energy: -11.313 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -172.054923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.054923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.054923 (E_RNA) where: Base-Base interactions energy: -92.663 where: short stacking energy: -53.115 Base-Backbone interact. energy: -0.359 local terms energy: -79.033522 where: bonds (distance) C4'-P energy: -15.867 bonds (distance) P-C4' energy: -20.827 flat angles C4'-P-C4' energy: -20.472 flat angles P-C4'-P energy: -7.934 tors. eta vs tors. theta energy: -13.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -145.293507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.293507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.293507 (E_RNA) where: Base-Base interactions energy: -91.577 where: short stacking energy: -61.728 Base-Backbone interact. energy: 0.889 local terms energy: -54.605707 where: bonds (distance) C4'-P energy: -10.054 bonds (distance) P-C4' energy: -16.779 flat angles C4'-P-C4' energy: -11.161 flat angles P-C4'-P energy: -6.555 tors. eta vs tors. theta energy: -10.056 Dist. restrs. and SS energy: 0.000 (S_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: 131 Temperature: 1.300000 Total energy: -164.436387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.436387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.579014 (E_RNA) where: Base-Base interactions energy: -89.476 where: short stacking energy: -56.066 Base-Backbone interact. energy: -0.399 local terms energy: -74.704249 where: bonds (distance) C4'-P energy: -10.974 bonds (distance) P-C4' energy: -16.444 flat angles C4'-P-C4' energy: -21.601 flat angles P-C4'-P energy: -11.074 tors. eta vs tors. theta energy: -14.611 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: 10, replica: 10 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -135.841381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.841381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.841381 (E_RNA) where: Base-Base interactions energy: -63.446 where: short stacking energy: -41.551 Base-Backbone interact. energy: -0.177 local terms energy: -72.218897 where: bonds (distance) C4'-P energy: -18.977 bonds (distance) P-C4' energy: -20.200 flat angles C4'-P-C4' energy: -15.331 flat angles P-C4'-P energy: -11.505 tors. eta vs tors. theta energy: -6.206 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: 1, replica: 6 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -240.387746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.387746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.445426 (E_RNA) where: Base-Base interactions energy: -135.592 where: short stacking energy: -80.690 Base-Backbone interact. energy: -0.066 local terms energy: -104.787605 where: bonds (distance) C4'-P energy: -20.483 bonds (distance) P-C4' energy: -24.192 flat angles C4'-P-C4' energy: -20.451 flat angles P-C4'-P energy: -14.153 tors. eta vs tors. theta energy: -25.508 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: 2 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -228.773559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.773559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.793943 (E_RNA) where: Base-Base interactions energy: -129.876 where: short stacking energy: -91.249 Base-Backbone interact. energy: -0.021 local terms energy: -98.896951 where: bonds (distance) C4'-P energy: -17.394 bonds (distance) P-C4' energy: -20.102 flat angles C4'-P-C4' energy: -19.667 flat angles P-C4'-P energy: -17.287 tors. eta vs tors. theta energy: -24.447 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: 7 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -204.174397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.174397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.292533 (E_RNA) where: Base-Base interactions energy: -115.689 where: short stacking energy: -74.049 Base-Backbone interact. energy: 0.963 local terms energy: -89.566534 where: bonds (distance) C4'-P energy: -18.608 bonds (distance) P-C4' energy: -20.654 flat angles C4'-P-C4' energy: -19.358 flat angles P-C4'-P energy: -14.003 tors. eta vs tors. theta energy: -16.943 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: 4, replica: 9 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -189.951831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.951831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.203827 (E_RNA) where: Base-Base interactions energy: -95.755 where: short stacking energy: -54.166 Base-Backbone interact. energy: -0.095 local terms energy: -94.352877 where: bonds (distance) C4'-P energy: -20.660 bonds (distance) P-C4' energy: -23.413 flat angles C4'-P-C4' energy: -22.467 flat angles P-C4'-P energy: -15.673 tors. eta vs tors. theta energy: -12.139 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: 5, replica: 5 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -181.970206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.970206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.970206 (E_RNA) where: Base-Base interactions energy: -95.975 where: short stacking energy: -68.451 Base-Backbone interact. energy: -0.201 local terms energy: -85.794283 where: bonds (distance) C4'-P energy: -19.965 bonds (distance) P-C4' energy: -19.909 flat angles C4'-P-C4' energy: -17.863 flat angles P-C4'-P energy: -12.884 tors. eta vs tors. theta energy: -15.173 Dist. restrs. and SS energy: -0.000 (S_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: 132 Temperature: 1.150000 Total energy: -175.542977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.542977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.542977 (E_RNA) where: Base-Base interactions energy: -97.514 where: short stacking energy: -59.091 Base-Backbone interact. energy: -0.105 local terms energy: -77.924203 where: bonds (distance) C4'-P energy: -14.769 bonds (distance) P-C4' energy: -20.235 flat angles C4'-P-C4' energy: -18.105 flat angles P-C4'-P energy: -9.219 tors. eta vs tors. theta energy: -15.597 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: 7, replica: 3 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -172.246743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.246743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.292779 (E_RNA) where: Base-Base interactions energy: -93.894 where: short stacking energy: -62.008 Base-Backbone interact. energy: 0.971 local terms energy: -79.369752 where: bonds (distance) C4'-P energy: -20.791 bonds (distance) P-C4' energy: -22.274 flat angles C4'-P-C4' energy: -18.569 flat angles P-C4'-P energy: -4.921 tors. eta vs tors. theta energy: -12.815 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: 1 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -157.130821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.130821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.130821 (E_RNA) where: Base-Base interactions energy: -75.513 where: short stacking energy: -48.157 Base-Backbone interact. energy: -0.228 local terms energy: -81.389823 where: bonds (distance) C4'-P energy: -19.282 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -18.035 flat angles P-C4'-P energy: -9.702 tors. eta vs tors. theta energy: -10.433 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: 9, replica: 4 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -143.251074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.251074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.251074 (E_RNA) where: Base-Base interactions energy: -70.480 where: short stacking energy: -38.063 Base-Backbone interact. energy: 0.479 local terms energy: -73.250147 where: bonds (distance) C4'-P energy: -20.337 bonds (distance) P-C4' energy: -21.872 flat angles C4'-P-C4' energy: -20.366 flat angles P-C4'-P energy: -8.884 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: 10 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -135.054973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.054973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.155935 (E_RNA) where: Base-Base interactions energy: -66.752 where: short stacking energy: -35.753 Base-Backbone interact. energy: -0.211 local terms energy: -68.193145 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -18.421 flat angles C4'-P-C4' energy: -18.774 flat angles P-C4'-P energy: -11.509 tors. eta vs tors. theta energy: 0.771 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: 1, replica: 6 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -254.672246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.672246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.845684 (E_RNA) where: Base-Base interactions energy: -144.747 where: short stacking energy: -94.046 Base-Backbone interact. energy: -0.083 local terms energy: -110.015759 where: bonds (distance) C4'-P energy: -20.984 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -26.062 flat angles P-C4'-P energy: -10.708 tors. eta vs tors. theta energy: -28.836 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: 7 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -203.361894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.361894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.361894 (E_RNA) where: Base-Base interactions energy: -118.544 where: short stacking energy: -72.393 Base-Backbone interact. energy: -0.113 local terms energy: -84.705446 where: bonds (distance) C4'-P energy: -20.638 bonds (distance) P-C4' energy: -18.382 flat angles C4'-P-C4' energy: -13.673 flat angles P-C4'-P energy: -12.590 tors. eta vs tors. theta energy: -19.423 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: 3, replica: 2 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -203.027485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.027485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.027485 (E_RNA) where: Base-Base interactions energy: -113.092 where: short stacking energy: -70.823 Base-Backbone interact. energy: -0.026 local terms energy: -89.909497 where: bonds (distance) C4'-P energy: -14.133 bonds (distance) P-C4' energy: -22.357 flat angles C4'-P-C4' energy: -20.286 flat angles P-C4'-P energy: -15.850 tors. eta vs tors. theta energy: -17.284 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: 9 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -208.794394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.794394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.926324 (E_RNA) where: Base-Base interactions energy: -117.615 where: short stacking energy: -71.656 Base-Backbone interact. energy: -0.096 local terms energy: -91.215307 where: bonds (distance) C4'-P energy: -20.606 bonds (distance) P-C4' energy: -22.121 flat angles C4'-P-C4' energy: -19.698 flat angles P-C4'-P energy: -8.564 tors. eta vs tors. theta energy: -20.227 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: 5 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -187.744104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.744104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.744104 (E_RNA) where: Base-Base interactions energy: -92.842 where: short stacking energy: -65.581 Base-Backbone interact. energy: -0.925 local terms energy: -93.977306 where: bonds (distance) C4'-P energy: -19.783 bonds (distance) P-C4' energy: -24.424 flat angles C4'-P-C4' energy: -19.933 flat angles P-C4'-P energy: -16.690 tors. eta vs tors. theta energy: -13.147 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: 3 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -152.741108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.741108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.991818 (E_RNA) where: Base-Base interactions energy: -72.335 where: short stacking energy: -45.340 Base-Backbone interact. energy: -0.271 local terms energy: -80.385483 where: bonds (distance) C4'-P energy: -19.668 bonds (distance) P-C4' energy: -20.555 flat angles C4'-P-C4' energy: -15.742 flat angles P-C4'-P energy: -11.913 tors. eta vs tors. theta energy: -12.507 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: 7, replica: 8 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -178.989449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.989449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.015147 (E_RNA) where: Base-Base interactions energy: -97.937 where: short stacking energy: -55.757 Base-Backbone interact. energy: -0.063 local terms energy: -81.014482 where: bonds (distance) C4'-P energy: -19.929 bonds (distance) P-C4' energy: -19.386 flat angles C4'-P-C4' energy: -19.769 flat angles P-C4'-P energy: -14.872 tors. eta vs tors. theta energy: -7.059 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: 4 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -162.085110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.085110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.085110 (E_RNA) where: Base-Base interactions energy: -70.687 where: short stacking energy: -43.553 Base-Backbone interact. energy: -0.077 local terms energy: -91.321335 where: bonds (distance) C4'-P energy: -23.794 bonds (distance) P-C4' energy: -18.810 flat angles C4'-P-C4' energy: -20.165 flat angles P-C4'-P energy: -16.803 tors. eta vs tors. theta energy: -11.750 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: 9, replica: 1 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -139.469376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.469376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.569815 (E_RNA) where: Base-Base interactions energy: -69.380 where: short stacking energy: -33.380 Base-Backbone interact. energy: -0.058 local terms energy: -70.131518 where: bonds (distance) C4'-P energy: -16.490 bonds (distance) P-C4' energy: -21.249 flat angles C4'-P-C4' energy: -20.104 flat angles P-C4'-P energy: -7.504 tors. eta vs tors. theta energy: -4.785 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: 10 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -130.914658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.914658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.223211 (E_RNA) where: Base-Base interactions energy: -65.929 where: short stacking energy: -32.466 Base-Backbone interact. energy: 1.473 local terms energy: -66.767673 where: bonds (distance) C4'-P energy: -19.318 bonds (distance) P-C4' energy: -21.819 flat angles C4'-P-C4' energy: -15.145 flat angles P-C4'-P energy: -13.406 tors. eta vs tors. theta energy: 2.921 Dist. restrs. and SS energy: 0.309 (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: 7 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -231.867325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.867325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.892289 (E_RNA) where: Base-Base interactions energy: -128.557 where: short stacking energy: -78.303 Base-Backbone interact. energy: -0.668 local terms energy: -102.666907 where: bonds (distance) C4'-P energy: -23.414 bonds (distance) P-C4' energy: -19.435 flat angles C4'-P-C4' energy: -22.925 flat angles P-C4'-P energy: -16.214 tors. eta vs tors. theta energy: -20.679 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: 6 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -238.955629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.955629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.974825 (E_RNA) where: Base-Base interactions energy: -135.712 where: short stacking energy: -89.951 Base-Backbone interact. energy: -0.005 local terms energy: -103.258238 where: bonds (distance) C4'-P energy: -20.896 bonds (distance) P-C4' energy: -21.746 flat angles C4'-P-C4' energy: -22.686 flat angles P-C4'-P energy: -13.098 tors. eta vs tors. theta energy: -24.833 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: 3, replica: 9 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -203.699501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.699501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.731528 (E_RNA) where: Base-Base interactions energy: -114.736 where: short stacking energy: -64.846 Base-Backbone interact. energy: 0.463 local terms energy: -89.458138 where: bonds (distance) C4'-P energy: -21.328 bonds (distance) P-C4' energy: -19.352 flat angles C4'-P-C4' energy: -19.349 flat angles P-C4'-P energy: -13.488 tors. eta vs tors. theta energy: -15.942 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: 2 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -174.079590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.079590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.079590 (E_RNA) where: Base-Base interactions energy: -94.312 where: short stacking energy: -61.898 Base-Backbone interact. energy: -0.033 local terms energy: -79.734073 where: bonds (distance) C4'-P energy: -20.673 bonds (distance) P-C4' energy: -24.510 flat angles C4'-P-C4' energy: -17.713 flat angles P-C4'-P energy: -10.806 tors. eta vs tors. theta energy: -6.032 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: 5, replica: 3 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -175.710513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.710513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.755797 (E_RNA) where: Base-Base interactions energy: -82.797 where: short stacking energy: -55.210 Base-Backbone interact. energy: -0.045 local terms energy: -92.913687 where: bonds (distance) C4'-P energy: -22.845 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -18.419 flat angles P-C4'-P energy: -10.793 tors. eta vs tors. theta energy: -17.412 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: 5 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -180.576110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.576110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.576110 (E_RNA) where: Base-Base interactions energy: -98.327 where: short stacking energy: -56.068 Base-Backbone interact. energy: -0.129 local terms energy: -82.120040 where: bonds (distance) C4'-P energy: -16.831 bonds (distance) P-C4' energy: -17.194 flat angles C4'-P-C4' energy: -17.476 flat angles P-C4'-P energy: -17.191 tors. eta vs tors. theta energy: -13.428 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: 7, replica: 4 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -173.537828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.537828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.537828 (E_RNA) where: Base-Base interactions energy: -94.305 where: short stacking energy: -55.141 Base-Backbone interact. energy: -0.214 local terms energy: -79.019077 where: bonds (distance) C4'-P energy: -19.964 bonds (distance) P-C4' energy: -23.597 flat angles C4'-P-C4' energy: -20.516 flat angles P-C4'-P energy: -7.467 tors. eta vs tors. theta energy: -7.475 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: 8, replica: 8 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -159.127482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.127482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.127482 (E_RNA) where: Base-Base interactions energy: -87.739 where: short stacking energy: -50.264 Base-Backbone interact. energy: -0.328 local terms energy: -71.060620 where: bonds (distance) C4'-P energy: -15.943 bonds (distance) P-C4' energy: -17.307 flat angles C4'-P-C4' energy: -15.882 flat angles P-C4'-P energy: -15.459 tors. eta vs tors. theta energy: -6.470 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: 9, replica: 1 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -144.132410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.132410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.132410 (E_RNA) where: Base-Base interactions energy: -79.760 where: short stacking energy: -36.806 Base-Backbone interact. energy: 1.463 local terms energy: -65.835331 where: bonds (distance) C4'-P energy: -19.436 bonds (distance) P-C4' energy: -24.078 flat angles C4'-P-C4' energy: -15.339 flat angles P-C4'-P energy: -6.414 tors. eta vs tors. theta energy: -0.569 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: 10, replica: 10 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -137.824196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.824196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.876057 (E_RNA) where: Base-Base interactions energy: -79.595 where: short stacking energy: -38.717 Base-Backbone interact. energy: 0.760 local terms energy: -59.041672 where: bonds (distance) C4'-P energy: -14.638 bonds (distance) P-C4' energy: -15.161 flat angles C4'-P-C4' energy: -15.325 flat angles P-C4'-P energy: -7.093 tors. eta vs tors. theta energy: -6.825 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: 1, replica: 7 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -229.557308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.557308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.895904 (E_RNA) where: Base-Base interactions energy: -122.296 where: short stacking energy: -77.272 Base-Backbone interact. energy: -0.139 local terms energy: -107.460791 where: bonds (distance) C4'-P energy: -20.847 bonds (distance) P-C4' energy: -24.625 flat angles C4'-P-C4' energy: -22.899 flat angles P-C4'-P energy: -16.848 tors. eta vs tors. theta energy: -22.242 Dist. restrs. and SS energy: 0.339 (S_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: 135 Temperature: 0.950000 Total energy: -240.593834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.593834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.621748 (E_RNA) where: Base-Base interactions energy: -138.075 where: short stacking energy: -94.616 Base-Backbone interact. energy: 1.212 local terms energy: -103.758606 where: bonds (distance) C4'-P energy: -19.573 bonds (distance) P-C4' energy: -23.192 flat angles C4'-P-C4' energy: -24.480 flat angles P-C4'-P energy: -12.571 tors. eta vs tors. theta energy: -23.943 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: 9 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -200.480758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.480758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.503387 (E_RNA) where: Base-Base interactions energy: -105.018 where: short stacking energy: -65.582 Base-Backbone interact. energy: -0.110 local terms energy: -95.375288 where: bonds (distance) C4'-P energy: -14.866 bonds (distance) P-C4' energy: -20.496 flat angles C4'-P-C4' energy: -23.190 flat angles P-C4'-P energy: -14.438 tors. eta vs tors. theta energy: -22.385 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: 135 Temperature: 1.050000 Total energy: -187.277719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.277719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.292552 (E_RNA) where: Base-Base interactions energy: -103.361 where: short stacking energy: -59.934 Base-Backbone interact. energy: -0.120 local terms energy: -83.812086 where: bonds (distance) C4'-P energy: -17.247 bonds (distance) P-C4' energy: -21.859 flat angles C4'-P-C4' energy: -18.873 flat angles P-C4'-P energy: -12.275 tors. eta vs tors. theta energy: -13.559 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: 2 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -194.849192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.849192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.849192 (E_RNA) where: Base-Base interactions energy: -111.827 where: short stacking energy: -66.647 Base-Backbone interact. energy: -0.009 local terms energy: -83.012793 where: bonds (distance) C4'-P energy: -19.269 bonds (distance) P-C4' energy: -19.861 flat angles C4'-P-C4' energy: -19.487 flat angles P-C4'-P energy: -9.865 tors. eta vs tors. theta energy: -14.531 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: 6, replica: 4 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -190.807962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.807962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.831201 (E_RNA) where: Base-Base interactions energy: -99.708 where: short stacking energy: -61.275 Base-Backbone interact. energy: -0.185 local terms energy: -90.937298 where: bonds (distance) C4'-P energy: -19.974 bonds (distance) P-C4' energy: -19.429 flat angles C4'-P-C4' energy: -16.513 flat angles P-C4'-P energy: -17.377 tors. eta vs tors. theta energy: -17.644 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: 5 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -156.939358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.939358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.939358 (E_RNA) where: Base-Base interactions energy: -76.760 where: short stacking energy: -44.530 Base-Backbone interact. energy: -0.163 local terms energy: -80.016564 where: bonds (distance) C4'-P energy: -20.196 bonds (distance) P-C4' energy: -17.328 flat angles C4'-P-C4' energy: -19.408 flat angles P-C4'-P energy: -13.226 tors. eta vs tors. theta energy: -9.858 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: 1 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -140.698455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.698455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.702208 (E_RNA) where: Base-Base interactions energy: -62.784 where: short stacking energy: -34.595 Base-Backbone interact. energy: -0.104 local terms energy: -77.814220 where: bonds (distance) C4'-P energy: -19.870 bonds (distance) P-C4' energy: -19.595 flat angles C4'-P-C4' energy: -18.717 flat angles P-C4'-P energy: -13.286 tors. eta vs tors. theta energy: -6.347 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: 135 Temperature: 1.300000 Total energy: -154.365371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.365371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.365371 (E_RNA) where: Base-Base interactions energy: -75.893 where: short stacking energy: -49.139 Base-Backbone interact. energy: -0.151 local terms energy: -78.321309 where: bonds (distance) C4'-P energy: -19.366 bonds (distance) P-C4' energy: -20.594 flat angles C4'-P-C4' energy: -19.313 flat angles P-C4'-P energy: -8.911 tors. eta vs tors. theta energy: -10.138 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: 10, replica: 10 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -140.263472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.263472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.291733 (E_RNA) where: Base-Base interactions energy: -82.541 where: short stacking energy: -50.135 Base-Backbone interact. energy: 0.505 local terms energy: -58.255333 where: bonds (distance) C4'-P energy: -13.848 bonds (distance) P-C4' energy: -14.110 flat angles C4'-P-C4' energy: -16.807 flat angles P-C4'-P energy: -4.482 tors. eta vs tors. theta energy: -9.007 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: 136 Temperature: 0.900000 Total energy: -240.359485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.359485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.377055 (E_RNA) where: Base-Base interactions energy: -140.295 where: short stacking energy: -79.759 Base-Backbone interact. energy: -0.036 local terms energy: -100.046207 where: bonds (distance) C4'-P energy: -22.610 bonds (distance) P-C4' energy: -18.962 flat angles C4'-P-C4' energy: -24.958 flat angles P-C4'-P energy: -11.005 tors. eta vs tors. theta energy: -22.512 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: 6 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -239.305384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.305384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.305384 (E_RNA) where: Base-Base interactions energy: -131.443 where: short stacking energy: -87.793 Base-Backbone interact. energy: -0.128 local terms energy: -107.733809 where: bonds (distance) C4'-P energy: -22.872 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -23.692 flat angles P-C4'-P energy: -12.418 tors. eta vs tors. theta energy: -25.279 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: 9 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -204.785827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.785827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.827813 (E_RNA) where: Base-Base interactions energy: -110.864 where: short stacking energy: -78.663 Base-Backbone interact. energy: -0.027 local terms energy: -93.936014 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -22.203 flat angles C4'-P-C4' energy: -18.743 flat angles P-C4'-P energy: -11.120 tors. eta vs tors. theta energy: -18.620 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: 3 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -178.592938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.592938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.592938 (E_RNA) where: Base-Base interactions energy: -94.161 where: short stacking energy: -58.850 Base-Backbone interact. energy: 1.270 local terms energy: -85.701510 where: bonds (distance) C4'-P energy: -18.982 bonds (distance) P-C4' energy: -23.217 flat angles C4'-P-C4' energy: -24.712 flat angles P-C4'-P energy: -5.967 tors. eta vs tors. theta energy: -12.824 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: 5, replica: 2 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -191.834719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.834719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.834719 (E_RNA) where: Base-Base interactions energy: -109.890 where: short stacking energy: -73.637 Base-Backbone interact. energy: 1.449 local terms energy: -83.392787 where: bonds (distance) C4'-P energy: -18.715 bonds (distance) P-C4' energy: -17.612 flat angles C4'-P-C4' energy: -17.009 flat angles P-C4'-P energy: -11.290 tors. eta vs tors. theta energy: -18.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -185.106633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.106633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.106633 (E_RNA) where: Base-Base interactions energy: -102.749 where: short stacking energy: -54.410 Base-Backbone interact. energy: 0.278 local terms energy: -82.636132 where: bonds (distance) C4'-P energy: -19.473 bonds (distance) P-C4' energy: -16.240 flat angles C4'-P-C4' energy: -22.086 flat angles P-C4'-P energy: -11.100 tors. eta vs tors. theta energy: -13.736 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: 5 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -171.589520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.589520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.947413 (E_RNA) where: Base-Base interactions energy: -98.600 where: short stacking energy: -55.473 Base-Backbone interact. energy: 0.728 local terms energy: -74.076046 where: bonds (distance) C4'-P energy: -20.951 bonds (distance) P-C4' energy: -14.274 flat angles C4'-P-C4' energy: -20.474 flat angles P-C4'-P energy: -8.923 tors. eta vs tors. theta energy: -9.454 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -139.154984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.154984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.921811 (E_RNA) where: Base-Base interactions energy: -61.512 where: short stacking energy: -53.632 Base-Backbone interact. energy: -0.138 local terms energy: -78.271393 where: bonds (distance) C4'-P energy: -16.758 bonds (distance) P-C4' energy: -19.947 flat angles C4'-P-C4' energy: -17.410 flat angles P-C4'-P energy: -12.103 tors. eta vs tors. theta energy: -12.054 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -143.007478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.007478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.042578 (E_RNA) where: Base-Base interactions energy: -69.232 where: short stacking energy: -38.689 Base-Backbone interact. energy: -0.644 local terms energy: -73.166715 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -19.168 flat angles C4'-P-C4' energy: -17.711 flat angles P-C4'-P energy: -8.579 tors. eta vs tors. theta energy: -5.688 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: 8 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -108.087066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.087066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.666233 (E_RNA) where: Base-Base interactions energy: -47.589 where: short stacking energy: -36.105 Base-Backbone interact. energy: -0.485 local terms energy: -61.591926 where: bonds (distance) C4'-P energy: -17.830 bonds (distance) P-C4' energy: -15.571 flat angles C4'-P-C4' energy: -16.390 flat angles P-C4'-P energy: -8.537 tors. eta vs tors. theta energy: -3.265 Dist. restrs. and SS energy: 1.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -230.323745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.323745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.332413 (E_RNA) where: Base-Base interactions energy: -125.020 where: short stacking energy: -86.337 Base-Backbone interact. energy: -0.091 local terms energy: -105.220749 where: bonds (distance) C4'-P energy: -20.541 bonds (distance) P-C4' energy: -20.792 flat angles C4'-P-C4' energy: -21.554 flat angles P-C4'-P energy: -16.122 tors. eta vs tors. theta energy: -26.211 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: 137 Temperature: 0.950000 Total energy: -236.899547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.899547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.899547 (E_RNA) where: Base-Base interactions energy: -141.365 where: short stacking energy: -89.489 Base-Backbone interact. energy: -0.230 local terms energy: -95.304655 where: bonds (distance) C4'-P energy: -24.742 bonds (distance) P-C4' energy: -14.625 flat angles C4'-P-C4' energy: -23.191 flat angles P-C4'-P energy: -7.828 tors. eta vs tors. theta energy: -24.919 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: 3, replica: 9 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -207.370281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.370281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.370281 (E_RNA) where: Base-Base interactions energy: -116.398 where: short stacking energy: -77.135 Base-Backbone interact. energy: -0.110 local terms energy: -90.861877 where: bonds (distance) C4'-P energy: -17.399 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -20.113 flat angles P-C4'-P energy: -10.568 tors. eta vs tors. theta energy: -18.144 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: 2 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -206.826499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.826499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.826499 (E_RNA) where: Base-Base interactions energy: -113.691 where: short stacking energy: -76.835 Base-Backbone interact. energy: 0.639 local terms energy: -93.774478 where: bonds (distance) C4'-P energy: -21.306 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -19.290 flat angles P-C4'-P energy: -13.192 tors. eta vs tors. theta energy: -18.470 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: 5, replica: 3 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -167.784277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.784277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.120826 (E_RNA) where: Base-Base interactions energy: -90.179 where: short stacking energy: -45.398 Base-Backbone interact. energy: -0.566 local terms energy: -77.376096 where: bonds (distance) C4'-P energy: -16.919 bonds (distance) P-C4' energy: -17.559 flat angles C4'-P-C4' energy: -19.253 flat angles P-C4'-P energy: -14.224 tors. eta vs tors. theta energy: -9.421 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: 6, replica: 5 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -158.933972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.933972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.128883 (E_RNA) where: Base-Base interactions energy: -85.998 where: short stacking energy: -51.762 Base-Backbone interact. energy: -0.113 local terms energy: -73.017461 where: bonds (distance) C4'-P energy: -13.612 bonds (distance) P-C4' energy: -19.571 flat angles C4'-P-C4' energy: -18.312 flat angles P-C4'-P energy: -10.792 tors. eta vs tors. theta energy: -10.731 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: 7, replica: 4 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -166.077980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.077980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.389309 (E_RNA) where: Base-Base interactions energy: -85.186 where: short stacking energy: -60.110 Base-Backbone interact. energy: -0.023 local terms energy: -81.180093 where: bonds (distance) C4'-P energy: -21.137 bonds (distance) P-C4' energy: -20.399 flat angles C4'-P-C4' energy: -18.004 flat angles P-C4'-P energy: -9.728 tors. eta vs tors. theta energy: -11.912 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -152.860129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.860129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.860129 (E_RNA) where: Base-Base interactions energy: -84.275 where: short stacking energy: -47.398 Base-Backbone interact. energy: 1.125 local terms energy: -69.709824 where: bonds (distance) C4'-P energy: -16.873 bonds (distance) P-C4' energy: -16.164 flat angles C4'-P-C4' energy: -18.028 flat angles P-C4'-P energy: -7.670 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: 9, replica: 1 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -145.930499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.930499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.952019 (E_RNA) where: Base-Base interactions energy: -68.208 where: short stacking energy: -43.928 Base-Backbone interact. energy: -0.174 local terms energy: -77.570129 where: bonds (distance) C4'-P energy: -20.114 bonds (distance) P-C4' energy: -18.990 flat angles C4'-P-C4' energy: -17.362 flat angles P-C4'-P energy: -13.543 tors. eta vs tors. theta energy: -7.561 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: 8 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -107.894051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.894051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.619062 (E_RNA) where: Base-Base interactions energy: -46.565 where: short stacking energy: -36.123 Base-Backbone interact. energy: -0.123 local terms energy: -66.931358 where: bonds (distance) C4'-P energy: -13.597 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -12.077 flat angles P-C4'-P energy: -12.863 tors. eta vs tors. theta energy: -6.929 Dist. restrs. and SS energy: 5.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -235.856478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.856478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.856478 (E_RNA) where: Base-Base interactions energy: -136.252 where: short stacking energy: -91.649 Base-Backbone interact. energy: 0.051 local terms energy: -99.655823 where: bonds (distance) C4'-P energy: -16.614 bonds (distance) P-C4' energy: -17.840 flat angles C4'-P-C4' energy: -24.102 flat angles P-C4'-P energy: -15.339 tors. eta vs tors. theta energy: -25.761 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: 2, replica: 6 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -237.115436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.115436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.115436 (E_RNA) where: Base-Base interactions energy: -132.742 where: short stacking energy: -85.211 Base-Backbone interact. energy: -0.173 local terms energy: -104.199802 where: bonds (distance) C4'-P energy: -16.513 bonds (distance) P-C4' energy: -20.034 flat angles C4'-P-C4' energy: -23.799 flat angles P-C4'-P energy: -17.242 tors. eta vs tors. theta energy: -26.612 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: 3, replica: 2 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -216.138832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.138832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.240847 (E_RNA) where: Base-Base interactions energy: -120.891 where: short stacking energy: -82.378 Base-Backbone interact. energy: -0.353 local terms energy: -94.997453 where: bonds (distance) C4'-P energy: -19.685 bonds (distance) P-C4' energy: -19.129 flat angles C4'-P-C4' energy: -22.251 flat angles P-C4'-P energy: -12.516 tors. eta vs tors. theta energy: -21.416 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: 4, replica: 9 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -187.675285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.675285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.675285 (E_RNA) where: Base-Base interactions energy: -98.915 where: short stacking energy: -62.974 Base-Backbone interact. energy: -0.020 local terms energy: -88.739603 where: bonds (distance) C4'-P energy: -18.263 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -23.269 flat angles P-C4'-P energy: -8.311 tors. eta vs tors. theta energy: -16.664 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: 5, replica: 5 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -180.495679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.495679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.495679 (E_RNA) where: Base-Base interactions energy: -95.111 where: short stacking energy: -63.892 Base-Backbone interact. energy: -0.024 local terms energy: -85.360816 where: bonds (distance) C4'-P energy: -18.375 bonds (distance) P-C4' energy: -18.617 flat angles C4'-P-C4' energy: -18.740 flat angles P-C4'-P energy: -14.237 tors. eta vs tors. theta energy: -15.391 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: 6, replica: 3 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -170.869342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.869342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.869342 (E_RNA) where: Base-Base interactions energy: -94.080 where: short stacking energy: -48.111 Base-Backbone interact. energy: -0.060 local terms energy: -76.729943 where: bonds (distance) C4'-P energy: -17.586 bonds (distance) P-C4' energy: -20.993 flat angles C4'-P-C4' energy: -16.230 flat angles P-C4'-P energy: -12.681 tors. eta vs tors. theta energy: -9.241 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: 7, replica: 10 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -161.095088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.095088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.275853 (E_RNA) where: Base-Base interactions energy: -95.536 where: short stacking energy: -67.467 Base-Backbone interact. energy: 0.696 local terms energy: -66.435669 where: bonds (distance) C4'-P energy: -11.731 bonds (distance) P-C4' energy: -18.995 flat angles C4'-P-C4' energy: -8.660 flat angles P-C4'-P energy: -11.060 tors. eta vs tors. theta energy: -15.989 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: 8, replica: 4 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -150.948106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.948106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.986638 (E_RNA) where: Base-Base interactions energy: -82.990 where: short stacking energy: -51.052 Base-Backbone interact. energy: 0.364 local terms energy: -68.360537 where: bonds (distance) C4'-P energy: -17.581 bonds (distance) P-C4' energy: -17.656 flat angles C4'-P-C4' energy: -14.113 flat angles P-C4'-P energy: -16.016 tors. eta vs tors. theta energy: -2.995 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: 8 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -111.703576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.703576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.269992 (E_RNA) where: Base-Base interactions energy: -42.377 where: short stacking energy: -36.517 Base-Backbone interact. energy: -0.215 local terms energy: -70.677887 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -21.339 flat angles C4'-P-C4' energy: -18.521 flat angles P-C4'-P energy: -12.172 tors. eta vs tors. theta energy: 1.871 Dist. restrs. and SS energy: 1.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -136.619482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.619482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.619482 (E_RNA) where: Base-Base interactions energy: -65.464 where: short stacking energy: -33.043 Base-Backbone interact. energy: -0.008 local terms energy: -71.147152 where: bonds (distance) C4'-P energy: -18.227 bonds (distance) P-C4' energy: -22.463 flat angles C4'-P-C4' energy: -14.671 flat angles P-C4'-P energy: -11.107 tors. eta vs tors. theta energy: -4.679 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: 1, replica: 7 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -233.039006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.039006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.039006 (E_RNA) where: Base-Base interactions energy: -134.728 where: short stacking energy: -83.810 Base-Backbone interact. energy: -0.203 local terms energy: -98.107660 where: bonds (distance) C4'-P energy: -21.639 bonds (distance) P-C4' energy: -22.455 flat angles C4'-P-C4' energy: -20.426 flat angles P-C4'-P energy: -16.885 tors. eta vs tors. theta energy: -16.703 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: 2, replica: 6 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -245.197221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.197221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.206839 (E_RNA) where: Base-Base interactions energy: -138.686 where: short stacking energy: -91.744 Base-Backbone interact. energy: -0.065 local terms energy: -106.455161 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -20.037 flat angles C4'-P-C4' energy: -23.498 flat angles P-C4'-P energy: -13.109 tors. eta vs tors. theta energy: -25.494 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: 139 Temperature: 1.000000 Total energy: -204.224105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.224105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.258801 (E_RNA) where: Base-Base interactions energy: -107.107 where: short stacking energy: -77.820 Base-Backbone interact. energy: -0.223 local terms energy: -96.928835 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -20.632 flat angles C4'-P-C4' energy: -21.718 flat angles P-C4'-P energy: -13.390 tors. eta vs tors. theta energy: -20.229 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: 4, replica: 5 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -223.005730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.005730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.005730 (E_RNA) where: Base-Base interactions energy: -118.679 where: short stacking energy: -75.373 Base-Backbone interact. energy: -0.102 local terms energy: -104.224961 where: bonds (distance) C4'-P energy: -18.006 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -24.124 flat angles P-C4'-P energy: -11.847 tors. eta vs tors. theta energy: -25.596 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: 5, replica: 9 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -182.465097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.465097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.465097 (E_RNA) where: Base-Base interactions energy: -111.231 where: short stacking energy: -62.381 Base-Backbone interact. energy: 0.379 local terms energy: -71.613538 where: bonds (distance) C4'-P energy: -18.248 bonds (distance) P-C4' energy: -21.434 flat angles C4'-P-C4' energy: -19.137 flat angles P-C4'-P energy: -2.536 tors. eta vs tors. theta energy: -10.259 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: 6, replica: 10 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -168.646651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.646651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.652689 (E_RNA) where: Base-Base interactions energy: -91.531 where: short stacking energy: -67.336 Base-Backbone interact. energy: -0.779 local terms energy: -76.342743 where: bonds (distance) C4'-P energy: -13.210 bonds (distance) P-C4' energy: -19.193 flat angles C4'-P-C4' energy: -21.004 flat angles P-C4'-P energy: -9.573 tors. eta vs tors. theta energy: -13.363 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: 3 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -161.490997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.490997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.490997 (E_RNA) where: Base-Base interactions energy: -84.153 where: short stacking energy: -51.050 Base-Backbone interact. energy: -0.460 local terms energy: -76.878222 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -18.171 flat angles C4'-P-C4' energy: -12.431 flat angles P-C4'-P energy: -14.242 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: 8, replica: 4 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -151.517945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.517945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.517945 (E_RNA) where: Base-Base interactions energy: -78.095 where: short stacking energy: -48.122 Base-Backbone interact. energy: 1.000 local terms energy: -74.423677 where: bonds (distance) C4'-P energy: -16.625 bonds (distance) P-C4' energy: -20.796 flat angles C4'-P-C4' energy: -19.373 flat angles P-C4'-P energy: -9.965 tors. eta vs tors. theta energy: -7.665 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: 9, replica: 8 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -117.046142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.046142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.271610 (E_RNA) where: Base-Base interactions energy: -57.171 where: short stacking energy: -41.207 Base-Backbone interact. energy: -0.398 local terms energy: -60.702773 where: bonds (distance) C4'-P energy: -15.904 bonds (distance) P-C4' energy: -13.903 flat angles C4'-P-C4' energy: -19.622 flat angles P-C4'-P energy: -11.275 tors. eta vs tors. theta energy: 0.002 Dist. restrs. and SS energy: 1.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -140.785588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.785588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.884035 (E_RNA) where: Base-Base interactions energy: -72.856 where: short stacking energy: -46.727 Base-Backbone interact. energy: 0.951 local terms energy: -68.978672 where: bonds (distance) C4'-P energy: -15.847 bonds (distance) P-C4' energy: -24.587 flat angles C4'-P-C4' energy: -12.360 flat angles P-C4'-P energy: -6.822 tors. eta vs tors. theta energy: -9.363 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: 6 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -249.497717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.497717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.578660 (E_RNA) where: Base-Base interactions energy: -134.129 where: short stacking energy: -92.304 Base-Backbone interact. energy: -0.142 local terms energy: -115.306994 where: bonds (distance) C4'-P energy: -24.718 bonds (distance) P-C4' energy: -18.682 flat angles C4'-P-C4' energy: -25.612 flat angles P-C4'-P energy: -16.074 tors. eta vs tors. theta energy: -30.221 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: 7 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -222.361252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.361252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.361252 (E_RNA) where: Base-Base interactions energy: -127.645 where: short stacking energy: -85.314 Base-Backbone interact. energy: -0.079 local terms energy: -94.637950 where: bonds (distance) C4'-P energy: -18.328 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -19.155 flat angles P-C4'-P energy: -13.154 tors. eta vs tors. theta energy: -19.810 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: 3, replica: 5 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -207.731798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.731798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.731798 (E_RNA) where: Base-Base interactions energy: -117.741 where: short stacking energy: -75.693 Base-Backbone interact. energy: -0.156 local terms energy: -89.835215 where: bonds (distance) C4'-P energy: -15.823 bonds (distance) P-C4' energy: -21.946 flat angles C4'-P-C4' energy: -19.706 flat angles P-C4'-P energy: -12.120 tors. eta vs tors. theta energy: -20.241 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: 2 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -196.492942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.492942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.575838 (E_RNA) where: Base-Base interactions energy: -102.846 where: short stacking energy: -69.455 Base-Backbone interact. energy: -0.208 local terms energy: -93.521842 where: bonds (distance) C4'-P energy: -18.636 bonds (distance) P-C4' energy: -22.323 flat angles C4'-P-C4' energy: -21.554 flat angles P-C4'-P energy: -14.259 tors. eta vs tors. theta energy: -16.749 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: 9 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -182.238049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.238049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.238049 (E_RNA) where: Base-Base interactions energy: -99.688 where: short stacking energy: -53.354 Base-Backbone interact. energy: 0.426 local terms energy: -82.975621 where: bonds (distance) C4'-P energy: -19.733 bonds (distance) P-C4' energy: -23.411 flat angles C4'-P-C4' energy: -20.692 flat angles P-C4'-P energy: -11.102 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: 6, replica: 10 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -165.398133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.398133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.590803 (E_RNA) where: Base-Base interactions energy: -93.405 where: short stacking energy: -58.251 Base-Backbone interact. energy: -0.147 local terms energy: -72.038624 where: bonds (distance) C4'-P energy: -16.320 bonds (distance) P-C4' energy: -13.323 flat angles C4'-P-C4' energy: -17.535 flat angles P-C4'-P energy: -12.891 tors. eta vs tors. theta energy: -11.969 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: 4 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -161.671464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.671464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.671464 (E_RNA) where: Base-Base interactions energy: -72.994 where: short stacking energy: -47.047 Base-Backbone interact. energy: -0.147 local terms energy: -88.530810 where: bonds (distance) C4'-P energy: -19.623 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -20.184 flat angles P-C4'-P energy: -15.529 tors. eta vs tors. theta energy: -11.295 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: 3 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -160.972460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.972460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.972460 (E_RNA) where: Base-Base interactions energy: -84.795 where: short stacking energy: -49.825 Base-Backbone interact. energy: -0.195 local terms energy: -75.982249 where: bonds (distance) C4'-P energy: -18.802 bonds (distance) P-C4' energy: -18.725 flat angles C4'-P-C4' energy: -19.157 flat angles P-C4'-P energy: -13.078 tors. eta vs tors. theta energy: -6.221 Dist. restrs. and SS energy: 0.000 (S_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: 140 Temperature: 1.300000 Total energy: -147.110505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.110505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.116184 (E_RNA) where: Base-Base interactions energy: -76.358 where: short stacking energy: -44.032 Base-Backbone interact. energy: 0.686 local terms energy: -71.444107 where: bonds (distance) C4'-P energy: -12.879 bonds (distance) P-C4' energy: -19.985 flat angles C4'-P-C4' energy: -16.668 flat angles P-C4'-P energy: -13.453 tors. eta vs tors. theta energy: -8.458 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: 8 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -139.422960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.422960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.649021 (E_RNA) where: Base-Base interactions energy: -71.495 where: short stacking energy: -45.089 Base-Backbone interact. energy: -0.014 local terms energy: -68.140058 where: bonds (distance) C4'-P energy: -15.441 bonds (distance) P-C4' energy: -16.479 flat angles C4'-P-C4' energy: -18.880 flat angles P-C4'-P energy: -12.256 tors. eta vs tors. theta energy: -5.083 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: 6 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -260.232018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.232018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.273868 (E_RNA) where: Base-Base interactions energy: -144.282 where: short stacking energy: -101.007 Base-Backbone interact. energy: -0.006 local terms energy: -115.986451 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -22.118 flat angles C4'-P-C4' energy: -21.397 flat angles P-C4'-P energy: -18.587 tors. eta vs tors. theta energy: -30.594 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: 141 Temperature: 0.950000 Total energy: -216.600895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.600895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.662079 (E_RNA) where: Base-Base interactions energy: -110.542 where: short stacking energy: -67.364 Base-Backbone interact. energy: -0.742 local terms energy: -105.378256 where: bonds (distance) C4'-P energy: -19.613 bonds (distance) P-C4' energy: -24.135 flat angles C4'-P-C4' energy: -21.043 flat angles P-C4'-P energy: -19.278 tors. eta vs tors. theta energy: -21.309 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: 5 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -203.953224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.953224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.962943 (E_RNA) where: Base-Base interactions energy: -110.189 where: short stacking energy: -68.243 Base-Backbone interact. energy: -0.418 local terms energy: -93.355559 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -23.106 flat angles C4'-P-C4' energy: -18.769 flat angles P-C4'-P energy: -14.951 tors. eta vs tors. theta energy: -15.524 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: 9 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -207.487600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.487600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.494703 (E_RNA) where: Base-Base interactions energy: -113.110 where: short stacking energy: -68.156 Base-Backbone interact. energy: -0.148 local terms energy: -94.236466 where: bonds (distance) C4'-P energy: -14.990 bonds (distance) P-C4' energy: -21.581 flat angles C4'-P-C4' energy: -23.516 flat angles P-C4'-P energy: -16.857 tors. eta vs tors. theta energy: -17.293 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: 141 Temperature: 1.100000 Total energy: -186.015186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.015186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.044465 (E_RNA) where: Base-Base interactions energy: -101.631 where: short stacking energy: -67.110 Base-Backbone interact. energy: -0.250 local terms energy: -84.163564 where: bonds (distance) C4'-P energy: -21.340 bonds (distance) P-C4' energy: -20.327 flat angles C4'-P-C4' energy: -20.520 flat angles P-C4'-P energy: -10.212 tors. eta vs tors. theta energy: -11.765 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: 4 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -171.972199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.972199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.972199 (E_RNA) where: Base-Base interactions energy: -90.904 where: short stacking energy: -59.103 Base-Backbone interact. energy: -0.132 local terms energy: -80.936928 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -15.080 flat angles C4'-P-C4' energy: -23.675 flat angles P-C4'-P energy: -6.469 tors. eta vs tors. theta energy: -14.177 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: 7, replica: 10 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -152.628908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.628908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.628908 (E_RNA) where: Base-Base interactions energy: -70.803 where: short stacking energy: -40.801 Base-Backbone interact. energy: -0.149 local terms energy: -81.677114 where: bonds (distance) C4'-P energy: -19.622 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -20.800 flat angles P-C4'-P energy: -12.556 tors. eta vs tors. theta energy: -7.833 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: 8, replica: 1 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -153.834842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.834842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.834842 (E_RNA) where: Base-Base interactions energy: -86.508 where: short stacking energy: -48.315 Base-Backbone interact. energy: -0.424 local terms energy: -66.903239 where: bonds (distance) C4'-P energy: -16.880 bonds (distance) P-C4' energy: -15.406 flat angles C4'-P-C4' energy: -18.000 flat angles P-C4'-P energy: -9.183 tors. eta vs tors. theta energy: -7.433 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: 9, replica: 3 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -151.165394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.165394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.235458 (E_RNA) where: Base-Base interactions energy: -77.267 where: short stacking energy: -44.835 Base-Backbone interact. energy: 0.189 local terms energy: -74.157137 where: bonds (distance) C4'-P energy: -19.717 bonds (distance) P-C4' energy: -22.335 flat angles C4'-P-C4' energy: -14.431 flat angles P-C4'-P energy: -12.301 tors. eta vs tors. theta energy: -5.374 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: 10, replica: 8 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -143.005757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.005757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.014504 (E_RNA) where: Base-Base interactions energy: -70.467 where: short stacking energy: -43.009 Base-Backbone interact. energy: 0.859 local terms energy: -73.406086 where: bonds (distance) C4'-P energy: -10.569 bonds (distance) P-C4' energy: -21.910 flat angles C4'-P-C4' energy: -17.271 flat angles P-C4'-P energy: -15.705 tors. eta vs tors. theta energy: -7.950 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: 6 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -239.375489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.375489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.444372 (E_RNA) where: Base-Base interactions energy: -129.795 where: short stacking energy: -86.498 Base-Backbone interact. energy: -0.007 local terms energy: -109.641769 where: bonds (distance) C4'-P energy: -24.912 bonds (distance) P-C4' energy: -19.954 flat angles C4'-P-C4' energy: -20.704 flat angles P-C4'-P energy: -16.158 tors. eta vs tors. theta energy: -27.914 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: 2, replica: 7 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -214.037700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.037700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.050768 (E_RNA) where: Base-Base interactions energy: -118.921 where: short stacking energy: -76.257 Base-Backbone interact. energy: -0.050 local terms energy: -95.079122 where: bonds (distance) C4'-P energy: -19.240 bonds (distance) P-C4' energy: -18.152 flat angles C4'-P-C4' energy: -22.219 flat angles P-C4'-P energy: -15.739 tors. eta vs tors. theta energy: -19.728 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: 9 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -199.368612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.368612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.611808 (E_RNA) where: Base-Base interactions energy: -105.333 where: short stacking energy: -66.577 Base-Backbone interact. energy: -0.149 local terms energy: -94.129908 where: bonds (distance) C4'-P energy: -19.315 bonds (distance) P-C4' energy: -23.100 flat angles C4'-P-C4' energy: -21.188 flat angles P-C4'-P energy: -15.799 tors. eta vs tors. theta energy: -14.727 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: 4, replica: 5 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -198.563361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.563361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.590095 (E_RNA) where: Base-Base interactions energy: -105.797 where: short stacking energy: -64.906 Base-Backbone interact. energy: -0.141 local terms energy: -92.651828 where: bonds (distance) C4'-P energy: -18.663 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -19.748 flat angles P-C4'-P energy: -14.945 tors. eta vs tors. theta energy: -16.604 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: 2 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -169.865498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.865498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.865498 (E_RNA) where: Base-Base interactions energy: -89.271 where: short stacking energy: -61.619 Base-Backbone interact. energy: -0.425 local terms energy: -80.169468 where: bonds (distance) C4'-P energy: -17.204 bonds (distance) P-C4' energy: -15.934 flat angles C4'-P-C4' energy: -22.737 flat angles P-C4'-P energy: -9.097 tors. eta vs tors. theta energy: -15.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -177.084197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.084197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.107187 (E_RNA) where: Base-Base interactions energy: -95.759 where: short stacking energy: -56.072 Base-Backbone interact. energy: -0.225 local terms energy: -81.123202 where: bonds (distance) C4'-P energy: -18.852 bonds (distance) P-C4' energy: -21.298 flat angles C4'-P-C4' energy: -20.113 flat angles P-C4'-P energy: -11.520 tors. eta vs tors. theta energy: -9.340 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: 10 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -164.752551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.752551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.752551 (E_RNA) where: Base-Base interactions energy: -79.437 where: short stacking energy: -48.161 Base-Backbone interact. energy: -0.073 local terms energy: -85.242403 where: bonds (distance) C4'-P energy: -15.419 bonds (distance) P-C4' energy: -21.269 flat angles C4'-P-C4' energy: -16.645 flat angles P-C4'-P energy: -14.675 tors. eta vs tors. theta energy: -17.234 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: 8, replica: 1 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -171.121658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.121658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.121658 (E_RNA) where: Base-Base interactions energy: -93.960 where: short stacking energy: -54.175 Base-Backbone interact. energy: -0.297 local terms energy: -76.865101 where: bonds (distance) C4'-P energy: -20.463 bonds (distance) P-C4' energy: -23.387 flat angles C4'-P-C4' energy: -13.795 flat angles P-C4'-P energy: -10.885 tors. eta vs tors. theta energy: -8.336 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: 3 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -147.148409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.148409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.148409 (E_RNA) where: Base-Base interactions energy: -72.060 where: short stacking energy: -45.922 Base-Backbone interact. energy: 1.920 local terms energy: -77.008352 where: bonds (distance) C4'-P energy: -14.001 bonds (distance) P-C4' energy: -19.185 flat angles C4'-P-C4' energy: -21.956 flat angles P-C4'-P energy: -13.399 tors. eta vs tors. theta energy: -8.467 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: 10, replica: 8 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -131.464632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.464632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.464632 (E_RNA) where: Base-Base interactions energy: -63.162 where: short stacking energy: -33.420 Base-Backbone interact. energy: -1.045 local terms energy: -67.256897 where: bonds (distance) C4'-P energy: -14.927 bonds (distance) P-C4' energy: -20.489 flat angles C4'-P-C4' energy: -15.664 flat angles P-C4'-P energy: -11.035 tors. eta vs tors. theta energy: -5.143 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: 1, replica: 6 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -231.821650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.821650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.867321 (E_RNA) where: Base-Base interactions energy: -135.494 where: short stacking energy: -92.689 Base-Backbone interact. energy: -0.010 local terms energy: -96.362893 where: bonds (distance) C4'-P energy: -19.565 bonds (distance) P-C4' energy: -17.326 flat angles C4'-P-C4' energy: -22.187 flat angles P-C4'-P energy: -12.310 tors. eta vs tors. theta energy: -24.975 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: 7 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -203.361538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.361538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.493975 (E_RNA) where: Base-Base interactions energy: -109.584 where: short stacking energy: -70.234 Base-Backbone interact. energy: -0.085 local terms energy: -93.824804 where: bonds (distance) C4'-P energy: -21.281 bonds (distance) P-C4' energy: -17.231 flat angles C4'-P-C4' energy: -22.053 flat angles P-C4'-P energy: -13.985 tors. eta vs tors. theta energy: -19.275 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: 9 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -201.908531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.908531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.181376 (E_RNA) where: Base-Base interactions energy: -113.418 where: short stacking energy: -69.416 Base-Backbone interact. energy: -0.051 local terms energy: -88.712165 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -22.348 flat angles C4'-P-C4' energy: -19.896 flat angles P-C4'-P energy: -7.383 tors. eta vs tors. theta energy: -17.372 Dist. restrs. and SS energy: 0.273 (S_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: 143 Temperature: 1.050000 Total energy: -177.593238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.593238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.651640 (E_RNA) where: Base-Base interactions energy: -84.232 where: short stacking energy: -58.794 Base-Backbone interact. energy: -0.050 local terms energy: -93.369923 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -22.477 flat angles P-C4'-P energy: -11.571 tors. eta vs tors. theta energy: -14.120 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: 5, replica: 5 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -176.823379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.823379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.921715 (E_RNA) where: Base-Base interactions energy: -90.741 where: short stacking energy: -58.977 Base-Backbone interact. energy: -1.301 local terms energy: -84.879828 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -19.877 flat angles C4'-P-C4' energy: -21.521 flat angles P-C4'-P energy: -13.413 tors. eta vs tors. theta energy: -8.650 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: 6, replica: 4 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -161.459513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.459513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.459513 (E_RNA) where: Base-Base interactions energy: -92.137 where: short stacking energy: -48.569 Base-Backbone interact. energy: -0.219 local terms energy: -69.103504 where: bonds (distance) C4'-P energy: -20.292 bonds (distance) P-C4' energy: -23.118 flat angles C4'-P-C4' energy: -20.885 flat angles P-C4'-P energy: 2.045 tors. eta vs tors. theta energy: -6.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -149.276446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.276446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.276446 (E_RNA) where: Base-Base interactions energy: -73.975 where: short stacking energy: -43.579 Base-Backbone interact. energy: -0.125 local terms energy: -75.177031 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -20.107 flat angles C4'-P-C4' energy: -18.250 flat angles P-C4'-P energy: -9.736 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: 8, replica: 3 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -163.450547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.450547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.486508 (E_RNA) where: Base-Base interactions energy: -91.290 where: short stacking energy: -50.758 Base-Backbone interact. energy: 2.869 local terms energy: -75.064630 where: bonds (distance) C4'-P energy: -17.067 bonds (distance) P-C4' energy: -17.940 flat angles C4'-P-C4' energy: -21.494 flat angles P-C4'-P energy: -9.378 tors. eta vs tors. theta energy: -9.186 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: 1 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -139.149030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.149030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.152227 (E_RNA) where: Base-Base interactions energy: -71.291 where: short stacking energy: -41.587 Base-Backbone interact. energy: -0.203 local terms energy: -67.657968 where: bonds (distance) C4'-P energy: -19.677 bonds (distance) P-C4' energy: -19.629 flat angles C4'-P-C4' energy: -17.337 flat angles P-C4'-P energy: -11.269 tors. eta vs tors. theta energy: 0.254 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: 8 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -138.467337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.467337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.530543 (E_RNA) where: Base-Base interactions energy: -71.257 where: short stacking energy: -42.331 Base-Backbone interact. energy: -0.033 local terms energy: -67.241266 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -9.847 flat angles C4'-P-C4' energy: -12.615 flat angles P-C4'-P energy: -11.798 tors. eta vs tors. theta energy: -12.374 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: 6 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -243.277886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.277886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.322103 (E_RNA) where: Base-Base interactions energy: -139.101 where: short stacking energy: -96.878 Base-Backbone interact. energy: -0.087 local terms energy: -104.133774 where: bonds (distance) C4'-P energy: -17.663 bonds (distance) P-C4' energy: -23.036 flat angles C4'-P-C4' energy: -20.746 flat angles P-C4'-P energy: -17.244 tors. eta vs tors. theta energy: -25.445 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: 144 Temperature: 0.950000 Total energy: -223.932152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.932152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.941469 (E_RNA) where: Base-Base interactions energy: -130.408 where: short stacking energy: -81.600 Base-Backbone interact. energy: -0.014 local terms energy: -93.519712 where: bonds (distance) C4'-P energy: -18.988 bonds (distance) P-C4' energy: -20.213 flat angles C4'-P-C4' energy: -15.808 flat angles P-C4'-P energy: -13.139 tors. eta vs tors. theta energy: -25.371 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: 9 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -207.741714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.741714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.994270 (E_RNA) where: Base-Base interactions energy: -111.902 where: short stacking energy: -64.626 Base-Backbone interact. energy: -0.040 local terms energy: -96.052308 where: bonds (distance) C4'-P energy: -19.154 bonds (distance) P-C4' energy: -23.494 flat angles C4'-P-C4' energy: -18.818 flat angles P-C4'-P energy: -14.538 tors. eta vs tors. theta energy: -20.049 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: 4, replica: 2 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -166.726664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.726664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.772621 (E_RNA) where: Base-Base interactions energy: -92.075 where: short stacking energy: -57.714 Base-Backbone interact. energy: 0.693 local terms energy: -75.390189 where: bonds (distance) C4'-P energy: -17.928 bonds (distance) P-C4' energy: -21.625 flat angles C4'-P-C4' energy: -18.726 flat angles P-C4'-P energy: -6.486 tors. eta vs tors. theta energy: -10.625 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: 4 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -159.565486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.565486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.565486 (E_RNA) where: Base-Base interactions energy: -81.386 where: short stacking energy: -50.086 Base-Backbone interact. energy: -0.962 local terms energy: -77.216608 where: bonds (distance) C4'-P energy: -14.764 bonds (distance) P-C4' energy: -16.858 flat angles C4'-P-C4' energy: -23.368 flat angles P-C4'-P energy: -12.600 tors. eta vs tors. theta energy: -9.627 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: 6, replica: 5 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -187.722211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.722211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.722211 (E_RNA) where: Base-Base interactions energy: -114.218 where: short stacking energy: -66.703 Base-Backbone interact. energy: -0.550 local terms energy: -72.954516 where: bonds (distance) C4'-P energy: -15.563 bonds (distance) P-C4' energy: -18.189 flat angles C4'-P-C4' energy: -15.949 flat angles P-C4'-P energy: -10.339 tors. eta vs tors. theta energy: -12.914 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: 7, replica: 10 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -156.785218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.785218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.785218 (E_RNA) where: Base-Base interactions energy: -83.799 where: short stacking energy: -47.084 Base-Backbone interact. energy: -0.117 local terms energy: -72.869519 where: bonds (distance) C4'-P energy: -13.776 bonds (distance) P-C4' energy: -18.623 flat angles C4'-P-C4' energy: -13.741 flat angles P-C4'-P energy: -16.312 tors. eta vs tors. theta energy: -10.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -145.075404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.075404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.078936 (E_RNA) where: Base-Base interactions energy: -72.270 where: short stacking energy: -41.559 Base-Backbone interact. energy: 0.277 local terms energy: -73.085427 where: bonds (distance) C4'-P energy: -16.803 bonds (distance) P-C4' energy: -21.748 flat angles C4'-P-C4' energy: -18.608 flat angles P-C4'-P energy: -13.234 tors. eta vs tors. theta energy: -2.693 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: 144 Temperature: 1.300000 Total energy: -145.573162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.573162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.604679 (E_RNA) where: Base-Base interactions energy: -72.175 where: short stacking energy: -38.101 Base-Backbone interact. energy: -0.212 local terms energy: -73.217144 where: bonds (distance) C4'-P energy: -15.998 bonds (distance) P-C4' energy: -21.959 flat angles C4'-P-C4' energy: -19.298 flat angles P-C4'-P energy: -10.042 tors. eta vs tors. theta energy: -5.920 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: 1 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -138.929738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.929738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.929738 (E_RNA) where: Base-Base interactions energy: -71.708 where: short stacking energy: -46.404 Base-Backbone interact. energy: -0.332 local terms energy: -66.889964 where: bonds (distance) C4'-P energy: -19.954 bonds (distance) P-C4' energy: -18.315 flat angles C4'-P-C4' energy: -9.021 flat angles P-C4'-P energy: -13.117 tors. eta vs tors. theta energy: -6.483 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: 6 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -229.238187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.238187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.238187 (E_RNA) where: Base-Base interactions energy: -118.943 where: short stacking energy: -74.644 Base-Backbone interact. energy: -0.058 local terms energy: -110.236970 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -24.415 flat angles C4'-P-C4' energy: -22.683 flat angles P-C4'-P energy: -18.901 tors. eta vs tors. theta energy: -21.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -228.779863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.779863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.798233 (E_RNA) where: Base-Base interactions energy: -121.909 where: short stacking energy: -86.209 Base-Backbone interact. energy: -0.070 local terms energy: -106.819235 where: bonds (distance) C4'-P energy: -19.982 bonds (distance) P-C4' energy: -23.212 flat angles C4'-P-C4' energy: -21.198 flat angles P-C4'-P energy: -12.793 tors. eta vs tors. theta energy: -29.634 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: 145 Temperature: 1.000000 Total energy: -227.464223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.464223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.464223 (E_RNA) where: Base-Base interactions energy: -131.938 where: short stacking energy: -89.113 Base-Backbone interact. energy: -0.512 local terms energy: -95.013485 where: bonds (distance) C4'-P energy: -16.382 bonds (distance) P-C4' energy: -21.275 flat angles C4'-P-C4' energy: -22.199 flat angles P-C4'-P energy: -15.111 tors. eta vs tors. theta energy: -20.047 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: 4, replica: 4 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -172.861529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.861529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.880384 (E_RNA) where: Base-Base interactions energy: -87.039 where: short stacking energy: -51.594 Base-Backbone interact. energy: -0.622 local terms energy: -85.219594 where: bonds (distance) C4'-P energy: -25.149 bonds (distance) P-C4' energy: -18.338 flat angles C4'-P-C4' energy: -23.916 flat angles P-C4'-P energy: -9.715 tors. eta vs tors. theta energy: -8.102 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: 2 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -189.588082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.588082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.591854 (E_RNA) where: Base-Base interactions energy: -98.757 where: short stacking energy: -63.111 Base-Backbone interact. energy: -0.504 local terms energy: -90.330992 where: bonds (distance) C4'-P energy: -19.498 bonds (distance) P-C4' energy: -20.489 flat angles C4'-P-C4' energy: -21.817 flat angles P-C4'-P energy: -12.336 tors. eta vs tors. theta energy: -16.192 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: 145 Temperature: 1.150000 Total energy: -153.017463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.017463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.716163 (E_RNA) where: Base-Base interactions energy: -80.647 where: short stacking energy: -50.760 Base-Backbone interact. energy: -0.122 local terms energy: -72.946490 where: bonds (distance) C4'-P energy: -16.476 bonds (distance) P-C4' energy: -20.280 flat angles C4'-P-C4' energy: -18.221 flat angles P-C4'-P energy: -12.369 tors. eta vs tors. theta energy: -5.601 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -169.435341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.435341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.435341 (E_RNA) where: Base-Base interactions energy: -100.469 where: short stacking energy: -46.815 Base-Backbone interact. energy: -0.236 local terms energy: -68.729852 where: bonds (distance) C4'-P energy: -11.756 bonds (distance) P-C4' energy: -21.581 flat angles C4'-P-C4' energy: -15.824 flat angles P-C4'-P energy: -9.219 tors. eta vs tors. theta energy: -10.350 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: 8, replica: 3 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -178.001392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.001392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.001392 (E_RNA) where: Base-Base interactions energy: -95.894 where: short stacking energy: -58.369 Base-Backbone interact. energy: 0.234 local terms energy: -82.340922 where: bonds (distance) C4'-P energy: -19.446 bonds (distance) P-C4' energy: -20.383 flat angles C4'-P-C4' energy: -21.577 flat angles P-C4'-P energy: -12.905 tors. eta vs tors. theta energy: -8.031 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: 9, replica: 8 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -136.692752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.692752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.692752 (E_RNA) where: Base-Base interactions energy: -68.407 where: short stacking energy: -36.844 Base-Backbone interact. energy: -0.273 local terms energy: -68.011871 where: bonds (distance) C4'-P energy: -20.429 bonds (distance) P-C4' energy: -18.692 flat angles C4'-P-C4' energy: -20.758 flat angles P-C4'-P energy: -6.556 tors. eta vs tors. theta energy: -1.576 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: 10, replica: 1 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -128.896293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.896293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.896293 (E_RNA) where: Base-Base interactions energy: -64.755 where: short stacking energy: -38.951 Base-Backbone interact. energy: -0.052 local terms energy: -64.089804 where: bonds (distance) C4'-P energy: -21.414 bonds (distance) P-C4' energy: -18.722 flat angles C4'-P-C4' energy: -14.893 flat angles P-C4'-P energy: -9.118 tors. eta vs tors. theta energy: 0.057 Dist. restrs. and SS energy: 0.000 (S_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: 146 Temperature: 0.900000 Total energy: -247.536635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.536635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.536635 (E_RNA) where: Base-Base interactions energy: -138.558 where: short stacking energy: -96.768 Base-Backbone interact. energy: -0.002 local terms energy: -108.976608 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -22.549 flat angles C4'-P-C4' energy: -21.565 flat angles P-C4'-P energy: -14.484 tors. eta vs tors. theta energy: -27.602 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: 2, replica: 9 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -215.647377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.647377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.661230 (E_RNA) where: Base-Base interactions energy: -130.432 where: short stacking energy: -75.450 Base-Backbone interact. energy: -0.013 local terms energy: -85.215956 where: bonds (distance) C4'-P energy: -16.397 bonds (distance) P-C4' energy: -18.658 flat angles C4'-P-C4' energy: -18.327 flat angles P-C4'-P energy: -15.889 tors. eta vs tors. theta energy: -15.944 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: 7 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -199.512047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.512047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.514961 (E_RNA) where: Base-Base interactions energy: -107.564 where: short stacking energy: -67.884 Base-Backbone interact. energy: -0.213 local terms energy: -91.737837 where: bonds (distance) C4'-P energy: -16.736 bonds (distance) P-C4' energy: -22.679 flat angles C4'-P-C4' energy: -23.807 flat angles P-C4'-P energy: -13.166 tors. eta vs tors. theta energy: -15.350 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: 146 Temperature: 1.050000 Total energy: -200.173674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.173674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.178423 (E_RNA) where: Base-Base interactions energy: -114.547 where: short stacking energy: -68.428 Base-Backbone interact. energy: -0.148 local terms energy: -85.483448 where: bonds (distance) C4'-P energy: -17.742 bonds (distance) P-C4' energy: -20.281 flat angles C4'-P-C4' energy: -19.976 flat angles P-C4'-P energy: -11.895 tors. eta vs tors. theta energy: -15.590 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: 5 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -175.883828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.883828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.883828 (E_RNA) where: Base-Base interactions energy: -94.155 where: short stacking energy: -67.319 Base-Backbone interact. energy: 0.014 local terms energy: -81.742590 where: bonds (distance) C4'-P energy: -19.158 bonds (distance) P-C4' energy: -19.202 flat angles C4'-P-C4' energy: -18.391 flat angles P-C4'-P energy: -12.581 tors. eta vs tors. theta energy: -12.410 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -161.814477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.814477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.814477 (E_RNA) where: Base-Base interactions energy: -81.958 where: short stacking energy: -50.054 Base-Backbone interact. energy: -0.472 local terms energy: -79.385284 where: bonds (distance) C4'-P energy: -22.382 bonds (distance) P-C4' energy: -16.537 flat angles C4'-P-C4' energy: -14.790 flat angles P-C4'-P energy: -15.642 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: 7, replica: 3 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -174.157657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.157657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.222113 (E_RNA) where: Base-Base interactions energy: -105.029 where: short stacking energy: -55.343 Base-Backbone interact. energy: -0.212 local terms energy: -68.981280 where: bonds (distance) C4'-P energy: -17.776 bonds (distance) P-C4' energy: -15.022 flat angles C4'-P-C4' energy: -19.074 flat angles P-C4'-P energy: -7.375 tors. eta vs tors. theta energy: -9.735 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: 8, replica: 10 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -173.271297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.271297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.548868 (E_RNA) where: Base-Base interactions energy: -89.641 where: short stacking energy: -49.693 Base-Backbone interact. energy: -0.085 local terms energy: -83.822836 where: bonds (distance) C4'-P energy: -17.738 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -21.095 flat angles P-C4'-P energy: -7.292 tors. eta vs tors. theta energy: -13.330 Dist. restrs. and SS energy: 0.278 (S_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: 146 Temperature: 1.300000 Total energy: -134.518268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.518268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.518268 (E_RNA) where: Base-Base interactions energy: -71.270 where: short stacking energy: -40.153 Base-Backbone interact. energy: -0.314 local terms energy: -62.934375 where: bonds (distance) C4'-P energy: -15.485 bonds (distance) P-C4' energy: -16.388 flat angles C4'-P-C4' energy: -19.232 flat angles P-C4'-P energy: -11.073 tors. eta vs tors. theta energy: -0.756 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: 10, replica: 8 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -126.350388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.350388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.364161 (E_RNA) where: Base-Base interactions energy: -70.163 where: short stacking energy: -42.874 Base-Backbone interact. energy: -0.557 local terms energy: -55.643691 where: bonds (distance) C4'-P energy: -13.695 bonds (distance) P-C4' energy: -19.255 flat angles C4'-P-C4' energy: -12.138 flat angles P-C4'-P energy: -6.353 tors. eta vs tors. theta energy: -4.203 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: 6 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -235.875828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.875828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.887131 (E_RNA) where: Base-Base interactions energy: -130.425 where: short stacking energy: -89.209 Base-Backbone interact. energy: 0.340 local terms energy: -105.802571 where: bonds (distance) C4'-P energy: -21.852 bonds (distance) P-C4' energy: -18.966 flat angles C4'-P-C4' energy: -23.479 flat angles P-C4'-P energy: -14.802 tors. eta vs tors. theta energy: -26.703 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: 7 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -219.497946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.497946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.506098 (E_RNA) where: Base-Base interactions energy: -127.868 where: short stacking energy: -79.503 Base-Backbone interact. energy: -0.065 local terms energy: -91.573302 where: bonds (distance) C4'-P energy: -18.140 bonds (distance) P-C4' energy: -19.157 flat angles C4'-P-C4' energy: -23.549 flat angles P-C4'-P energy: -9.748 tors. eta vs tors. theta energy: -20.979 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: 9 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -203.113150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.113150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.122726 (E_RNA) where: Base-Base interactions energy: -111.575 where: short stacking energy: -70.759 Base-Backbone interact. energy: 0.327 local terms energy: -91.874968 where: bonds (distance) C4'-P energy: -17.047 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -21.012 flat angles P-C4'-P energy: -13.369 tors. eta vs tors. theta energy: -17.972 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: 4 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -190.301455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.301455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.377718 (E_RNA) where: Base-Base interactions energy: -95.714 where: short stacking energy: -59.013 Base-Backbone interact. energy: -0.331 local terms energy: -94.332826 where: bonds (distance) C4'-P energy: -20.135 bonds (distance) P-C4' energy: -22.179 flat angles C4'-P-C4' energy: -21.364 flat angles P-C4'-P energy: -15.038 tors. eta vs tors. theta energy: -15.617 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: 5 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -166.834372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.834372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.834372 (E_RNA) where: Base-Base interactions energy: -88.912 where: short stacking energy: -62.029 Base-Backbone interact. energy: 1.910 local terms energy: -79.832182 where: bonds (distance) C4'-P energy: -16.762 bonds (distance) P-C4' energy: -22.363 flat angles C4'-P-C4' energy: -17.171 flat angles P-C4'-P energy: -10.471 tors. eta vs tors. theta energy: -13.065 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -182.904066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.904066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.967712 (E_RNA) where: Base-Base interactions energy: -93.427 where: short stacking energy: -55.274 Base-Backbone interact. energy: -0.488 local terms energy: -89.052891 where: bonds (distance) C4'-P energy: -21.737 bonds (distance) P-C4' energy: -19.523 flat angles C4'-P-C4' energy: -21.472 flat angles P-C4'-P energy: -10.871 tors. eta vs tors. theta energy: -15.449 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: 147 Temperature: 1.200000 Total energy: -179.368954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.368954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.428907 (E_RNA) where: Base-Base interactions energy: -101.807 where: short stacking energy: -64.512 Base-Backbone interact. energy: -0.191 local terms energy: -77.431767 where: bonds (distance) C4'-P energy: -14.096 bonds (distance) P-C4' energy: -20.267 flat angles C4'-P-C4' energy: -18.739 flat angles P-C4'-P energy: -11.031 tors. eta vs tors. theta energy: -13.298 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: 10 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -152.769561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.769561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.805122 (E_RNA) where: Base-Base interactions energy: -80.555 where: short stacking energy: -40.000 Base-Backbone interact. energy: 1.170 local terms energy: -73.419870 where: bonds (distance) C4'-P energy: -19.439 bonds (distance) P-C4' energy: -19.817 flat angles C4'-P-C4' energy: -18.783 flat angles P-C4'-P energy: -8.862 tors. eta vs tors. theta energy: -6.518 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: 1 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -145.037549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.037549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.332438 (E_RNA) where: Base-Base interactions energy: -62.569 where: short stacking energy: -32.040 Base-Backbone interact. energy: 0.567 local terms energy: -83.329907 where: bonds (distance) C4'-P energy: -16.944 bonds (distance) P-C4' energy: -22.463 flat angles C4'-P-C4' energy: -19.232 flat angles P-C4'-P energy: -18.710 tors. eta vs tors. theta energy: -5.981 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: 10, replica: 8 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -141.859367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.859367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.010757 (E_RNA) where: Base-Base interactions energy: -75.546 where: short stacking energy: -33.649 Base-Backbone interact. energy: 0.545 local terms energy: -67.009554 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -12.632 flat angles C4'-P-C4' energy: -18.094 flat angles P-C4'-P energy: -14.724 tors. eta vs tors. theta energy: -0.277 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: 1, replica: 6 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -229.636620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.636620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.639605 (E_RNA) where: Base-Base interactions energy: -125.400 where: short stacking energy: -82.601 Base-Backbone interact. energy: -0.077 local terms energy: -104.163508 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -21.187 flat angles C4'-P-C4' energy: -24.170 flat angles P-C4'-P energy: -16.368 tors. eta vs tors. theta energy: -21.264 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: 148 Temperature: 0.950000 Total energy: -202.864784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.864784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.965048 (E_RNA) where: Base-Base interactions energy: -113.773 where: short stacking energy: -73.263 Base-Backbone interact. energy: 2.259 local terms energy: -91.450916 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -20.000 flat angles C4'-P-C4' energy: -22.146 flat angles P-C4'-P energy: -8.956 tors. eta vs tors. theta energy: -16.930 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: 4 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -213.126924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.126924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.140925 (E_RNA) where: Base-Base interactions energy: -111.058 where: short stacking energy: -68.078 Base-Backbone interact. energy: -0.025 local terms energy: -102.058252 where: bonds (distance) C4'-P energy: -19.087 bonds (distance) P-C4' energy: -21.432 flat angles C4'-P-C4' energy: -24.143 flat angles P-C4'-P energy: -17.538 tors. eta vs tors. theta energy: -19.859 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: 148 Temperature: 1.050000 Total energy: -191.728070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.728070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.740239 (E_RNA) where: Base-Base interactions energy: -103.853 where: short stacking energy: -71.603 Base-Backbone interact. energy: -0.010 local terms energy: -87.877371 where: bonds (distance) C4'-P energy: -19.601 bonds (distance) P-C4' energy: -18.784 flat angles C4'-P-C4' energy: -20.795 flat angles P-C4'-P energy: -13.744 tors. eta vs tors. theta energy: -14.953 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: 148 Temperature: 1.100000 Total energy: -181.181102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.181102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.181102 (E_RNA) where: Base-Base interactions energy: -96.335 where: short stacking energy: -52.114 Base-Backbone interact. energy: -0.651 local terms energy: -84.194824 where: bonds (distance) C4'-P energy: -20.731 bonds (distance) P-C4' energy: -19.594 flat angles C4'-P-C4' energy: -23.673 flat angles P-C4'-P energy: -9.202 tors. eta vs tors. theta energy: -10.994 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: 6, replica: 5 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -163.847575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.847575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.847575 (E_RNA) where: Base-Base interactions energy: -87.034 where: short stacking energy: -59.251 Base-Backbone interact. energy: -0.029 local terms energy: -76.784655 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -19.926 flat angles C4'-P-C4' energy: -12.996 flat angles P-C4'-P energy: -7.406 tors. eta vs tors. theta energy: -12.567 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: 7, replica: 2 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -157.733868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.733868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.743763 (E_RNA) where: Base-Base interactions energy: -79.924 where: short stacking energy: -47.960 Base-Backbone interact. energy: -0.331 local terms energy: -77.489370 where: bonds (distance) C4'-P energy: -17.904 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -14.237 flat angles P-C4'-P energy: -12.767 tors. eta vs tors. theta energy: -7.713 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: 10 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -152.263924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.263924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.278900 (E_RNA) where: Base-Base interactions energy: -70.695 where: short stacking energy: -41.004 Base-Backbone interact. energy: -0.395 local terms energy: -81.189506 where: bonds (distance) C4'-P energy: -18.181 bonds (distance) P-C4' energy: -23.862 flat angles C4'-P-C4' energy: -19.396 flat angles P-C4'-P energy: -15.697 tors. eta vs tors. theta energy: -4.054 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: 1 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -137.662435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.662435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.769639 (E_RNA) where: Base-Base interactions energy: -70.837 where: short stacking energy: -33.624 Base-Backbone interact. energy: -0.817 local terms energy: -66.114670 where: bonds (distance) C4'-P energy: -18.842 bonds (distance) P-C4' energy: -17.825 flat angles C4'-P-C4' energy: -14.739 flat angles P-C4'-P energy: -12.844 tors. eta vs tors. theta energy: -1.864 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: 10, replica: 8 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -139.580519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.580519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.602332 (E_RNA) where: Base-Base interactions energy: -73.172 where: short stacking energy: -42.894 Base-Backbone interact. energy: 1.731 local terms energy: -68.161506 where: bonds (distance) C4'-P energy: -17.306 bonds (distance) P-C4' energy: -19.358 flat angles C4'-P-C4' energy: -13.599 flat angles P-C4'-P energy: -11.579 tors. eta vs tors. theta energy: -6.320 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: 6 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -243.560705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.560705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.560705 (E_RNA) where: Base-Base interactions energy: -139.881 where: short stacking energy: -95.529 Base-Backbone interact. energy: -0.133 local terms energy: -103.546849 where: bonds (distance) C4'-P energy: -17.713 bonds (distance) P-C4' energy: -20.323 flat angles C4'-P-C4' energy: -23.312 flat angles P-C4'-P energy: -13.594 tors. eta vs tors. theta energy: -28.604 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: 2, replica: 7 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -215.861549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.861549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.861549 (E_RNA) where: Base-Base interactions energy: -116.911 where: short stacking energy: -83.113 Base-Backbone interact. energy: -0.089 local terms energy: -98.860713 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -18.341 flat angles C4'-P-C4' energy: -21.664 flat angles P-C4'-P energy: -13.024 tors. eta vs tors. theta energy: -22.388 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: 3, replica: 4 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -206.710430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.710430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.971272 (E_RNA) where: Base-Base interactions energy: -126.089 where: short stacking energy: -79.333 Base-Backbone interact. energy: -0.061 local terms energy: -80.820948 where: bonds (distance) C4'-P energy: -20.489 bonds (distance) P-C4' energy: -10.022 flat angles C4'-P-C4' energy: -21.810 flat angles P-C4'-P energy: -10.562 tors. eta vs tors. theta energy: -17.939 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: 4, replica: 3 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -215.968554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.968554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.997986 (E_RNA) where: Base-Base interactions energy: -121.233 where: short stacking energy: -80.994 Base-Backbone interact. energy: -0.122 local terms energy: -94.642133 where: bonds (distance) C4'-P energy: -15.730 bonds (distance) P-C4' energy: -21.162 flat angles C4'-P-C4' energy: -23.015 flat angles P-C4'-P energy: -11.807 tors. eta vs tors. theta energy: -22.928 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: 9 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -180.225417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.225417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.257196 (E_RNA) where: Base-Base interactions energy: -88.600 where: short stacking energy: -55.991 Base-Backbone interact. energy: -0.362 local terms energy: -91.295097 where: bonds (distance) C4'-P energy: -18.538 bonds (distance) P-C4' energy: -21.524 flat angles C4'-P-C4' energy: -22.972 flat angles P-C4'-P energy: -16.167 tors. eta vs tors. theta energy: -12.095 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: 2 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -174.079798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.079798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.079798 (E_RNA) where: Base-Base interactions energy: -83.271 where: short stacking energy: -54.116 Base-Backbone interact. energy: -0.104 local terms energy: -90.705288 where: bonds (distance) C4'-P energy: -17.909 bonds (distance) P-C4' energy: -20.660 flat angles C4'-P-C4' energy: -22.402 flat angles P-C4'-P energy: -16.637 tors. eta vs tors. theta energy: -13.097 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: 7, replica: 5 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -167.469459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.469459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.574318 (E_RNA) where: Base-Base interactions energy: -88.373 where: short stacking energy: -55.332 Base-Backbone interact. energy: -0.109 local terms energy: -79.092566 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -15.230 flat angles C4'-P-C4' energy: -19.947 flat angles P-C4'-P energy: -10.133 tors. eta vs tors. theta energy: -11.766 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: 1 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -177.036843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.036843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.058108 (E_RNA) where: Base-Base interactions energy: -95.333 where: short stacking energy: -50.139 Base-Backbone interact. energy: -0.347 local terms energy: -81.377816 where: bonds (distance) C4'-P energy: -14.141 bonds (distance) P-C4' energy: -23.091 flat angles C4'-P-C4' energy: -21.869 flat angles P-C4'-P energy: -10.991 tors. eta vs tors. theta energy: -11.286 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: 149 Temperature: 1.300000 Total energy: -139.738770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.738770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.738770 (E_RNA) where: Base-Base interactions energy: -64.829 where: short stacking energy: -39.517 Base-Backbone interact. energy: -0.193 local terms energy: -74.716594 where: bonds (distance) C4'-P energy: -18.860 bonds (distance) P-C4' energy: -17.296 flat angles C4'-P-C4' energy: -16.173 flat angles P-C4'-P energy: -16.607 tors. eta vs tors. theta energy: -5.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -143.917948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.917948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.105725 (E_RNA) where: Base-Base interactions energy: -73.490 where: short stacking energy: -38.165 Base-Backbone interact. energy: 0.502 local terms energy: -71.117728 where: bonds (distance) C4'-P energy: -17.307 bonds (distance) P-C4' energy: -21.272 flat angles C4'-P-C4' energy: -21.968 flat angles P-C4'-P energy: -5.401 tors. eta vs tors. theta energy: -5.170 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: 1, replica: 6 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -237.082025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.082025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.504535 (E_RNA) where: Base-Base interactions energy: -133.902 where: short stacking energy: -88.393 Base-Backbone interact. energy: 0.036 local terms energy: -103.638734 where: bonds (distance) C4'-P energy: -18.205 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -22.468 flat angles P-C4'-P energy: -15.957 tors. eta vs tors. theta energy: -21.955 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: 2, replica: 7 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -227.942934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.942934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.942934 (E_RNA) where: Base-Base interactions energy: -122.634 where: short stacking energy: -88.028 Base-Backbone interact. energy: -0.128 local terms energy: -105.180447 where: bonds (distance) C4'-P energy: -19.482 bonds (distance) P-C4' energy: -22.517 flat angles C4'-P-C4' energy: -24.700 flat angles P-C4'-P energy: -14.035 tors. eta vs tors. theta energy: -24.446 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: 3, replica: 3 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -210.363343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.363343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.445929 (E_RNA) where: Base-Base interactions energy: -124.263 where: short stacking energy: -74.642 Base-Backbone interact. energy: -0.008 local terms energy: -86.174897 where: bonds (distance) C4'-P energy: -14.481 bonds (distance) P-C4' energy: -22.651 flat angles C4'-P-C4' energy: -19.009 flat angles P-C4'-P energy: -7.751 tors. eta vs tors. theta energy: -22.282 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: 4 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -192.972462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.972462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.156286 (E_RNA) where: Base-Base interactions energy: -104.492 where: short stacking energy: -63.081 Base-Backbone interact. energy: -0.537 local terms energy: -88.126531 where: bonds (distance) C4'-P energy: -18.293 bonds (distance) P-C4' energy: -18.713 flat angles C4'-P-C4' energy: -23.153 flat angles P-C4'-P energy: -12.177 tors. eta vs tors. theta energy: -15.791 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: 2 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -163.997651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.997651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.039852 (E_RNA) where: Base-Base interactions energy: -86.621 where: short stacking energy: -49.367 Base-Backbone interact. energy: 0.126 local terms energy: -77.544507 where: bonds (distance) C4'-P energy: -18.024 bonds (distance) P-C4' energy: -19.528 flat angles C4'-P-C4' energy: -21.088 flat angles P-C4'-P energy: -14.817 tors. eta vs tors. theta energy: -4.088 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: 9 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -169.350982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.350982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.404966 (E_RNA) where: Base-Base interactions energy: -88.912 where: short stacking energy: -58.801 Base-Backbone interact. energy: -0.214 local terms energy: -80.278838 where: bonds (distance) C4'-P energy: -16.662 bonds (distance) P-C4' energy: -21.795 flat angles C4'-P-C4' energy: -15.212 flat angles P-C4'-P energy: -14.834 tors. eta vs tors. theta energy: -11.776 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: 5 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -164.804643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.804643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.078282 (E_RNA) where: Base-Base interactions energy: -91.828 where: short stacking energy: -51.131 Base-Backbone interact. energy: -0.256 local terms energy: -72.993945 where: bonds (distance) C4'-P energy: -20.086 bonds (distance) P-C4' energy: -11.553 flat angles C4'-P-C4' energy: -18.313 flat angles P-C4'-P energy: -11.136 tors. eta vs tors. theta energy: -11.906 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -141.665349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.665349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.774694 (E_RNA) where: Base-Base interactions energy: -72.014 where: short stacking energy: -43.159 Base-Backbone interact. energy: 1.625 local terms energy: -71.385319 where: bonds (distance) C4'-P energy: -18.004 bonds (distance) P-C4' energy: -18.224 flat angles C4'-P-C4' energy: -20.197 flat angles P-C4'-P energy: -10.182 tors. eta vs tors. theta energy: -4.779 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: 9, replica: 8 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -162.969934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.969934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.111673 (E_RNA) where: Base-Base interactions energy: -87.733 where: short stacking energy: -46.656 Base-Backbone interact. energy: 0.324 local terms energy: -75.703057 where: bonds (distance) C4'-P energy: -17.097 bonds (distance) P-C4' energy: -15.079 flat angles C4'-P-C4' energy: -23.853 flat angles P-C4'-P energy: -12.794 tors. eta vs tors. theta energy: -6.879 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: 10 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -138.216140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.216140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.249031 (E_RNA) where: Base-Base interactions energy: -68.196 where: short stacking energy: -38.422 Base-Backbone interact. energy: 0.105 local terms energy: -70.157450 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -19.265 flat angles C4'-P-C4' energy: -15.289 flat angles P-C4'-P energy: -11.360 tors. eta vs tors. theta energy: -2.680 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: 6 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -238.387414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.387414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.414167 (E_RNA) where: Base-Base interactions energy: -129.786 where: short stacking energy: -88.952 Base-Backbone interact. energy: -0.033 local terms energy: -108.595262 where: bonds (distance) C4'-P energy: -26.159 bonds (distance) P-C4' energy: -20.702 flat angles C4'-P-C4' energy: -19.415 flat angles P-C4'-P energy: -17.691 tors. eta vs tors. theta energy: -24.629 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: 151 Temperature: 0.950000 Total energy: -226.548845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.548845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.567052 (E_RNA) where: Base-Base interactions energy: -127.464 where: short stacking energy: -81.423 Base-Backbone interact. energy: -0.055 local terms energy: -99.048661 where: bonds (distance) C4'-P energy: -21.778 bonds (distance) P-C4' energy: -18.777 flat angles C4'-P-C4' energy: -20.228 flat angles P-C4'-P energy: -12.880 tors. eta vs tors. theta energy: -25.385 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: 3 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -207.184844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.184844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.217405 (E_RNA) where: Base-Base interactions energy: -104.237 where: short stacking energy: -67.846 Base-Backbone interact. energy: -0.308 local terms energy: -102.672589 where: bonds (distance) C4'-P energy: -21.808 bonds (distance) P-C4' energy: -25.756 flat angles C4'-P-C4' energy: -23.276 flat angles P-C4'-P energy: -14.952 tors. eta vs tors. theta energy: -16.880 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: 151 Temperature: 1.050000 Total energy: -198.859143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.859143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.892001 (E_RNA) where: Base-Base interactions energy: -108.865 where: short stacking energy: -68.243 Base-Backbone interact. energy: 0.123 local terms energy: -90.149729 where: bonds (distance) C4'-P energy: -18.152 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -21.719 flat angles P-C4'-P energy: -11.632 tors. eta vs tors. theta energy: -15.114 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: 151 Temperature: 1.100000 Total energy: -173.508167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.508167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.512523 (E_RNA) where: Base-Base interactions energy: -93.192 where: short stacking energy: -53.989 Base-Backbone interact. energy: 0.129 local terms energy: -80.449621 where: bonds (distance) C4'-P energy: -18.205 bonds (distance) P-C4' energy: -18.242 flat angles C4'-P-C4' energy: -21.239 flat angles P-C4'-P energy: -13.136 tors. eta vs tors. theta energy: -9.627 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: 9 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -183.543702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.543702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.577003 (E_RNA) where: Base-Base interactions energy: -97.926 where: short stacking energy: -63.083 Base-Backbone interact. energy: -0.153 local terms energy: -85.497821 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -20.521 flat angles C4'-P-C4' energy: -15.609 flat angles P-C4'-P energy: -11.658 tors. eta vs tors. theta energy: -15.008 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: 5 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -168.819490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.819490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.819490 (E_RNA) where: Base-Base interactions energy: -102.661 where: short stacking energy: -61.257 Base-Backbone interact. energy: -0.282 local terms energy: -65.875665 where: bonds (distance) C4'-P energy: -11.061 bonds (distance) P-C4' energy: -16.449 flat angles C4'-P-C4' energy: -14.715 flat angles P-C4'-P energy: -9.783 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: 8, replica: 8 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -140.974163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.974163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.974529 (E_RNA) where: Base-Base interactions energy: -73.988 where: short stacking energy: -40.007 Base-Backbone interact. energy: -0.476 local terms energy: -66.510379 where: bonds (distance) C4'-P energy: -16.641 bonds (distance) P-C4' energy: -16.761 flat angles C4'-P-C4' energy: -11.712 flat angles P-C4'-P energy: -14.518 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: 9, replica: 1 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -152.637863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.637863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.675298 (E_RNA) where: Base-Base interactions energy: -82.402 where: short stacking energy: -45.184 Base-Backbone interact. energy: 0.454 local terms energy: -70.726885 where: bonds (distance) C4'-P energy: -20.081 bonds (distance) P-C4' energy: -20.476 flat angles C4'-P-C4' energy: -14.845 flat angles P-C4'-P energy: -9.789 tors. eta vs tors. theta energy: -5.535 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: 10 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -148.702143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.702143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.702143 (E_RNA) where: Base-Base interactions energy: -77.137 where: short stacking energy: -43.753 Base-Backbone interact. energy: -0.211 local terms energy: -71.354883 where: bonds (distance) C4'-P energy: -12.102 bonds (distance) P-C4' energy: -20.320 flat angles C4'-P-C4' energy: -19.655 flat angles P-C4'-P energy: -8.488 tors. eta vs tors. theta energy: -10.790 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: 1, replica: 6 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -239.653316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.653316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.653316 (E_RNA) where: Base-Base interactions energy: -128.752 where: short stacking energy: -90.443 Base-Backbone interact. energy: -0.004 local terms energy: -110.897783 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -23.733 flat angles P-C4'-P energy: -18.909 tors. eta vs tors. theta energy: -22.623 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: 2, replica: 7 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -237.779240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.779240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.779240 (E_RNA) where: Base-Base interactions energy: -126.721 where: short stacking energy: -82.120 Base-Backbone interact. energy: -0.167 local terms energy: -110.891869 where: bonds (distance) C4'-P energy: -22.532 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -24.483 flat angles P-C4'-P energy: -15.516 tors. eta vs tors. theta energy: -25.068 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: 3, replica: 3 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -223.641515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.641515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.645017 (E_RNA) where: Base-Base interactions energy: -133.841 where: short stacking energy: -88.257 Base-Backbone interact. energy: 0.954 local terms energy: -90.757513 where: bonds (distance) C4'-P energy: -17.001 bonds (distance) P-C4' energy: -22.207 flat angles C4'-P-C4' energy: -17.366 flat angles P-C4'-P energy: -12.253 tors. eta vs tors. theta energy: -21.930 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: 4, replica: 4 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -195.381071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.381071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.411633 (E_RNA) where: Base-Base interactions energy: -116.258 where: short stacking energy: -67.892 Base-Backbone interact. energy: -0.214 local terms energy: -78.939928 where: bonds (distance) C4'-P energy: -16.666 bonds (distance) P-C4' energy: -18.065 flat angles C4'-P-C4' energy: -20.008 flat angles P-C4'-P energy: -9.213 tors. eta vs tors. theta energy: -14.988 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: 152 Temperature: 1.100000 Total energy: -163.076971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.076971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.076971 (E_RNA) where: Base-Base interactions energy: -86.598 where: short stacking energy: -56.269 Base-Backbone interact. energy: -0.147 local terms energy: -76.331554 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -16.940 flat angles C4'-P-C4' energy: -16.527 flat angles P-C4'-P energy: -9.336 tors. eta vs tors. theta energy: -12.648 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: 6, replica: 9 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -182.669227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.669227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.669227 (E_RNA) where: Base-Base interactions energy: -99.149 where: short stacking energy: -56.705 Base-Backbone interact. energy: -0.256 local terms energy: -83.264493 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -18.409 flat angles C4'-P-C4' energy: -16.244 flat angles P-C4'-P energy: -13.807 tors. eta vs tors. theta energy: -14.520 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: 7, replica: 8 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -154.775304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.775304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.816724 (E_RNA) where: Base-Base interactions energy: -78.312 where: short stacking energy: -47.161 Base-Backbone interact. energy: -0.170 local terms energy: -76.335169 where: bonds (distance) C4'-P energy: -19.747 bonds (distance) P-C4' energy: -17.272 flat angles C4'-P-C4' energy: -19.138 flat angles P-C4'-P energy: -12.623 tors. eta vs tors. theta energy: -7.555 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: 5 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -160.003500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.003500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.003500 (E_RNA) where: Base-Base interactions energy: -91.940 where: short stacking energy: -44.789 Base-Backbone interact. energy: 1.831 local terms energy: -69.894610 where: bonds (distance) C4'-P energy: -18.001 bonds (distance) P-C4' energy: -22.422 flat angles C4'-P-C4' energy: -15.104 flat angles P-C4'-P energy: -6.461 tors. eta vs tors. theta energy: -7.907 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: 9, replica: 10 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -141.007203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.007203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.037847 (E_RNA) where: Base-Base interactions energy: -65.365 where: short stacking energy: -38.027 Base-Backbone interact. energy: -0.743 local terms energy: -74.930270 where: bonds (distance) C4'-P energy: -20.851 bonds (distance) P-C4' energy: -20.569 flat angles C4'-P-C4' energy: -14.456 flat angles P-C4'-P energy: -4.973 tors. eta vs tors. theta energy: -14.081 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: 1 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -149.533965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.533965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.604132 (E_RNA) where: Base-Base interactions energy: -69.862 where: short stacking energy: -40.222 Base-Backbone interact. energy: -0.287 local terms energy: -79.455479 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -17.390 flat angles C4'-P-C4' energy: -19.628 flat angles P-C4'-P energy: -9.622 tors. eta vs tors. theta energy: -10.548 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: 1, replica: 6 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -209.850605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.850605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.850605 (E_RNA) where: Base-Base interactions energy: -104.087 where: short stacking energy: -73.735 Base-Backbone interact. energy: -0.194 local terms energy: -105.569711 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -22.360 flat angles C4'-P-C4' energy: -21.564 flat angles P-C4'-P energy: -18.627 tors. eta vs tors. theta energy: -20.150 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: 2, replica: 3 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -232.957473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.957473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.957473 (E_RNA) where: Base-Base interactions energy: -137.246 where: short stacking energy: -82.482 Base-Backbone interact. energy: -0.044 local terms energy: -95.667087 where: bonds (distance) C4'-P energy: -23.116 bonds (distance) P-C4' energy: -20.309 flat angles C4'-P-C4' energy: -18.882 flat angles P-C4'-P energy: -13.345 tors. eta vs tors. theta energy: -20.015 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: 7 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -221.370082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.370082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.402025 (E_RNA) where: Base-Base interactions energy: -118.536 where: short stacking energy: -83.478 Base-Backbone interact. energy: -0.231 local terms energy: -102.635648 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -19.844 flat angles C4'-P-C4' energy: -21.742 flat angles P-C4'-P energy: -13.045 tors. eta vs tors. theta energy: -25.280 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: 153 Temperature: 1.050000 Total energy: -207.025921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.025921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.038599 (E_RNA) where: Base-Base interactions energy: -114.586 where: short stacking energy: -62.459 Base-Backbone interact. energy: -0.024 local terms energy: -92.429385 where: bonds (distance) C4'-P energy: -21.608 bonds (distance) P-C4' energy: -22.923 flat angles C4'-P-C4' energy: -21.153 flat angles P-C4'-P energy: -13.193 tors. eta vs tors. theta energy: -13.552 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: 153 Temperature: 1.100000 Total energy: -180.554626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.554626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.690730 (E_RNA) where: Base-Base interactions energy: -90.345 where: short stacking energy: -64.278 Base-Backbone interact. energy: -0.404 local terms energy: -89.941336 where: bonds (distance) C4'-P energy: -19.311 bonds (distance) P-C4' energy: -22.856 flat angles C4'-P-C4' energy: -20.134 flat angles P-C4'-P energy: -12.295 tors. eta vs tors. theta energy: -15.345 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: 8 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -192.392560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.392560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.823380 (E_RNA) where: Base-Base interactions energy: -105.589 where: short stacking energy: -64.992 Base-Backbone interact. energy: -0.093 local terms energy: -87.140806 where: bonds (distance) C4'-P energy: -17.403 bonds (distance) P-C4' energy: -21.761 flat angles C4'-P-C4' energy: -21.599 flat angles P-C4'-P energy: -9.959 tors. eta vs tors. theta energy: -16.418 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -171.241382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.241382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.241382 (E_RNA) where: Base-Base interactions energy: -89.660 where: short stacking energy: -50.869 Base-Backbone interact. energy: 0.970 local terms energy: -82.552071 where: bonds (distance) C4'-P energy: -18.215 bonds (distance) P-C4' energy: -15.959 flat angles C4'-P-C4' energy: -20.323 flat angles P-C4'-P energy: -14.664 tors. eta vs tors. theta energy: -13.391 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: 8, replica: 10 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -153.276648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.276648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.276648 (E_RNA) where: Base-Base interactions energy: -82.451 where: short stacking energy: -42.626 Base-Backbone interact. energy: -0.249 local terms energy: -70.576662 where: bonds (distance) C4'-P energy: -15.320 bonds (distance) P-C4' energy: -21.135 flat angles C4'-P-C4' energy: -16.433 flat angles P-C4'-P energy: -2.039 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: 9, replica: 5 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -136.075976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.075976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.612725 (E_RNA) where: Base-Base interactions energy: -61.516 where: short stacking energy: -31.307 Base-Backbone interact. energy: -0.571 local terms energy: -74.526285 where: bonds (distance) C4'-P energy: -15.164 bonds (distance) P-C4' energy: -21.929 flat angles C4'-P-C4' energy: -22.338 flat angles P-C4'-P energy: -6.563 tors. eta vs tors. theta energy: -8.533 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -132.077874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.077874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.401734 (E_RNA) where: Base-Base interactions energy: -67.982 where: short stacking energy: -42.916 Base-Backbone interact. energy: -0.105 local terms energy: -64.314665 where: bonds (distance) C4'-P energy: -18.156 bonds (distance) P-C4' energy: -18.493 flat angles C4'-P-C4' energy: -17.026 flat angles P-C4'-P energy: -1.888 tors. eta vs tors. theta energy: -8.753 Dist. restrs. and SS energy: 0.324 (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: 3 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -246.741378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.741378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.741378 (E_RNA) where: Base-Base interactions energy: -141.460 where: short stacking energy: -97.594 Base-Backbone interact. energy: -0.194 local terms energy: -105.086811 where: bonds (distance) C4'-P energy: -21.671 bonds (distance) P-C4' energy: -18.722 flat angles C4'-P-C4' energy: -21.964 flat angles P-C4'-P energy: -13.965 tors. eta vs tors. theta energy: -28.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -210.742573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.742573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.804945 (E_RNA) where: Base-Base interactions energy: -119.627 where: short stacking energy: -79.615 Base-Backbone interact. energy: -0.076 local terms energy: -91.101613 where: bonds (distance) C4'-P energy: -20.011 bonds (distance) P-C4' energy: -19.965 flat angles C4'-P-C4' energy: -21.028 flat angles P-C4'-P energy: -15.308 tors. eta vs tors. theta energy: -14.790 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: 7 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -214.174591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.174591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.174591 (E_RNA) where: Base-Base interactions energy: -120.648 where: short stacking energy: -80.919 Base-Backbone interact. energy: -0.093 local terms energy: -93.433465 where: bonds (distance) C4'-P energy: -18.476 bonds (distance) P-C4' energy: -15.549 flat angles C4'-P-C4' energy: -22.816 flat angles P-C4'-P energy: -14.591 tors. eta vs tors. theta energy: -22.001 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -190.837103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.837103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.892664 (E_RNA) where: Base-Base interactions energy: -100.907 where: short stacking energy: -60.066 Base-Backbone interact. energy: -0.375 local terms energy: -89.610081 where: bonds (distance) C4'-P energy: -18.369 bonds (distance) P-C4' energy: -20.654 flat angles C4'-P-C4' energy: -21.917 flat angles P-C4'-P energy: -15.899 tors. eta vs tors. theta energy: -12.771 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: 5, replica: 8 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -197.578960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.578960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.578960 (E_RNA) where: Base-Base interactions energy: -113.308 where: short stacking energy: -68.849 Base-Backbone interact. energy: -0.113 local terms energy: -84.158767 where: bonds (distance) C4'-P energy: -15.613 bonds (distance) P-C4' energy: -22.219 flat angles C4'-P-C4' energy: -21.368 flat angles P-C4'-P energy: -9.331 tors. eta vs tors. theta energy: -15.628 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: 6, replica: 2 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -180.351917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.351917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.351917 (E_RNA) where: Base-Base interactions energy: -100.353 where: short stacking energy: -57.945 Base-Backbone interact. energy: -0.117 local terms energy: -79.881516 where: bonds (distance) C4'-P energy: -19.035 bonds (distance) P-C4' energy: -17.145 flat angles C4'-P-C4' energy: -15.978 flat angles P-C4'-P energy: -13.964 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: 7, replica: 10 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -181.151479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.151479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.172209 (E_RNA) where: Base-Base interactions energy: -111.577 where: short stacking energy: -62.991 Base-Backbone interact. energy: -0.091 local terms energy: -69.504031 where: bonds (distance) C4'-P energy: -9.896 bonds (distance) P-C4' energy: -14.274 flat angles C4'-P-C4' energy: -17.035 flat angles P-C4'-P energy: -14.754 tors. eta vs tors. theta energy: -13.546 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: 9 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -173.765195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.765195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.825477 (E_RNA) where: Base-Base interactions energy: -99.270 where: short stacking energy: -60.612 Base-Backbone interact. energy: -0.074 local terms energy: -74.481912 where: bonds (distance) C4'-P energy: -7.420 bonds (distance) P-C4' energy: -18.192 flat angles C4'-P-C4' energy: -20.498 flat angles P-C4'-P energy: -9.672 tors. eta vs tors. theta energy: -18.701 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: 1 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -135.805660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.805660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.866469 (E_RNA) where: Base-Base interactions energy: -61.322 where: short stacking energy: -36.224 Base-Backbone interact. energy: -0.634 local terms energy: -73.911269 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -25.206 flat angles C4'-P-C4' energy: -12.132 flat angles P-C4'-P energy: -8.918 tors. eta vs tors. theta energy: -4.360 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: 154 Temperature: 1.350000 Total energy: -112.017394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.017394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.063202 (E_RNA) where: Base-Base interactions energy: -44.968 where: short stacking energy: -22.246 Base-Backbone interact. energy: -0.218 local terms energy: -66.877965 where: bonds (distance) C4'-P energy: -23.231 bonds (distance) P-C4' energy: -19.029 flat angles C4'-P-C4' energy: -15.660 flat angles P-C4'-P energy: -9.597 tors. eta vs tors. theta energy: 0.640 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: 3 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -240.786246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.786246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.891756 (E_RNA) where: Base-Base interactions energy: -137.327 where: short stacking energy: -84.537 Base-Backbone interact. energy: 0.001 local terms energy: -103.565721 where: bonds (distance) C4'-P energy: -15.212 bonds (distance) P-C4' energy: -21.814 flat angles C4'-P-C4' energy: -21.788 flat angles P-C4'-P energy: -18.734 tors. eta vs tors. theta energy: -26.016 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: 2, replica: 6 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -226.418216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.418216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.418216 (E_RNA) where: Base-Base interactions energy: -117.877 where: short stacking energy: -82.135 Base-Backbone interact. energy: -0.533 local terms energy: -108.008404 where: bonds (distance) C4'-P energy: -20.052 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -22.543 flat angles P-C4'-P energy: -18.125 tors. eta vs tors. theta energy: -22.610 Dist. restrs. and SS energy: 0.000 (S_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: 155 Temperature: 1.000000 Total energy: -207.017379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.017379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.022313 (E_RNA) where: Base-Base interactions energy: -111.410 where: short stacking energy: -78.848 Base-Backbone interact. energy: -0.479 local terms energy: -95.132415 where: bonds (distance) C4'-P energy: -15.405 bonds (distance) P-C4' energy: -21.212 flat angles C4'-P-C4' energy: -18.492 flat angles P-C4'-P energy: -13.875 tors. eta vs tors. theta energy: -26.149 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: 8 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -204.819479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.819479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.819479 (E_RNA) where: Base-Base interactions energy: -118.550 where: short stacking energy: -72.145 Base-Backbone interact. energy: -0.123 local terms energy: -86.146268 where: bonds (distance) C4'-P energy: -18.517 bonds (distance) P-C4' energy: -19.728 flat angles C4'-P-C4' energy: -20.488 flat angles P-C4'-P energy: -7.634 tors. eta vs tors. theta energy: -19.779 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: 5, replica: 4 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -199.396105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.396105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.725712 (E_RNA) where: Base-Base interactions energy: -108.800 where: short stacking energy: -62.886 Base-Backbone interact. energy: -0.058 local terms energy: -90.867797 where: bonds (distance) C4'-P energy: -22.325 bonds (distance) P-C4' energy: -18.298 flat angles C4'-P-C4' energy: -14.695 flat angles P-C4'-P energy: -16.321 tors. eta vs tors. theta energy: -19.229 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: 6, replica: 2 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -174.924016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.924016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.978739 (E_RNA) where: Base-Base interactions energy: -99.928 where: short stacking energy: -59.261 Base-Backbone interact. energy: -0.061 local terms energy: -74.989839 where: bonds (distance) C4'-P energy: -21.779 bonds (distance) P-C4' energy: -13.844 flat angles C4'-P-C4' energy: -19.530 flat angles P-C4'-P energy: -8.388 tors. eta vs tors. theta energy: -11.448 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: 10 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -159.708664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.708664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.316442 (E_RNA) where: Base-Base interactions energy: -85.072 where: short stacking energy: -51.628 Base-Backbone interact. energy: -0.060 local terms energy: -75.184416 where: bonds (distance) C4'-P energy: -15.949 bonds (distance) P-C4' energy: -19.312 flat angles C4'-P-C4' energy: -18.240 flat angles P-C4'-P energy: -10.764 tors. eta vs tors. theta energy: -10.920 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -152.660371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.660371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.721560 (E_RNA) where: Base-Base interactions energy: -88.780 where: short stacking energy: -49.895 Base-Backbone interact. energy: -0.268 local terms energy: -63.673576 where: bonds (distance) C4'-P energy: -9.198 bonds (distance) P-C4' energy: -12.727 flat angles C4'-P-C4' energy: -20.164 flat angles P-C4'-P energy: -13.134 tors. eta vs tors. theta energy: -8.451 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: 9 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -162.999216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.999216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.075540 (E_RNA) where: Base-Base interactions energy: -84.387 where: short stacking energy: -52.990 Base-Backbone interact. energy: -0.005 local terms energy: -78.683782 where: bonds (distance) C4'-P energy: -16.803 bonds (distance) P-C4' energy: -18.842 flat angles C4'-P-C4' energy: -22.102 flat angles P-C4'-P energy: -7.671 tors. eta vs tors. theta energy: -13.267 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: 5 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -124.711631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.711631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.340216 (E_RNA) where: Base-Base interactions energy: -54.900 where: short stacking energy: -42.785 Base-Backbone interact. energy: -0.031 local terms energy: -71.409066 where: bonds (distance) C4'-P energy: -17.221 bonds (distance) P-C4' energy: -17.760 flat angles C4'-P-C4' energy: -17.124 flat angles P-C4'-P energy: -15.239 tors. eta vs tors. theta energy: -4.065 Dist. restrs. and SS energy: 1.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -233.226173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.226173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.314002 (E_RNA) where: Base-Base interactions energy: -129.892 where: short stacking energy: -88.917 Base-Backbone interact. energy: -0.048 local terms energy: -103.374772 where: bonds (distance) C4'-P energy: -20.089 bonds (distance) P-C4' energy: -21.744 flat angles C4'-P-C4' energy: -21.506 flat angles P-C4'-P energy: -16.102 tors. eta vs tors. theta energy: -23.935 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: 2, replica: 6 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -217.567501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.567501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.567501 (E_RNA) where: Base-Base interactions energy: -118.004 where: short stacking energy: -65.356 Base-Backbone interact. energy: -0.040 local terms energy: -99.523903 where: bonds (distance) C4'-P energy: -20.631 bonds (distance) P-C4' energy: -23.809 flat angles C4'-P-C4' energy: -20.731 flat angles P-C4'-P energy: -13.891 tors. eta vs tors. theta energy: -20.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -210.487358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.487358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.494734 (E_RNA) where: Base-Base interactions energy: -116.510 where: short stacking energy: -74.342 Base-Backbone interact. energy: -0.033 local terms energy: -93.951381 where: bonds (distance) C4'-P energy: -18.003 bonds (distance) P-C4' energy: -21.744 flat angles C4'-P-C4' energy: -18.790 flat angles P-C4'-P energy: -13.651 tors. eta vs tors. theta energy: -21.764 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: 7 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -208.354353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.354353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.383518 (E_RNA) where: Base-Base interactions energy: -111.385 where: short stacking energy: -76.363 Base-Backbone interact. energy: -0.118 local terms energy: -96.880164 where: bonds (distance) C4'-P energy: -17.079 bonds (distance) P-C4' energy: -17.228 flat angles C4'-P-C4' energy: -20.096 flat angles P-C4'-P energy: -17.277 tors. eta vs tors. theta energy: -25.201 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: 2 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -162.202889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.202889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.202889 (E_RNA) where: Base-Base interactions energy: -82.196 where: short stacking energy: -53.636 Base-Backbone interact. energy: -0.575 local terms energy: -79.431639 where: bonds (distance) C4'-P energy: -20.160 bonds (distance) P-C4' energy: -18.549 flat angles C4'-P-C4' energy: -14.904 flat angles P-C4'-P energy: -13.758 tors. eta vs tors. theta energy: -12.060 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: 4 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -187.725820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.725820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.725820 (E_RNA) where: Base-Base interactions energy: -94.161 where: short stacking energy: -53.325 Base-Backbone interact. energy: -0.262 local terms energy: -93.303173 where: bonds (distance) C4'-P energy: -18.443 bonds (distance) P-C4' energy: -22.532 flat angles C4'-P-C4' energy: -20.517 flat angles P-C4'-P energy: -15.910 tors. eta vs tors. theta energy: -15.901 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: 7, replica: 10 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -159.080782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.080782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.222037 (E_RNA) where: Base-Base interactions energy: -79.103 where: short stacking energy: -47.383 Base-Backbone interact. energy: -0.603 local terms energy: -79.516347 where: bonds (distance) C4'-P energy: -18.595 bonds (distance) P-C4' energy: -18.573 flat angles C4'-P-C4' energy: -19.453 flat angles P-C4'-P energy: -12.890 tors. eta vs tors. theta energy: -10.005 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: 8, replica: 1 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -147.854128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.854128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.170129 (E_RNA) where: Base-Base interactions energy: -84.826 where: short stacking energy: -49.354 Base-Backbone interact. energy: -0.197 local terms energy: -63.147206 where: bonds (distance) C4'-P energy: -12.294 bonds (distance) P-C4' energy: -19.638 flat angles C4'-P-C4' energy: -12.333 flat angles P-C4'-P energy: -11.414 tors. eta vs tors. theta energy: -7.469 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -137.466630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.466630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.524055 (E_RNA) where: Base-Base interactions energy: -63.112 where: short stacking energy: -32.761 Base-Backbone interact. energy: -0.151 local terms energy: -74.261217 where: bonds (distance) C4'-P energy: -18.272 bonds (distance) P-C4' energy: -22.344 flat angles C4'-P-C4' energy: -14.724 flat angles P-C4'-P energy: -13.664 tors. eta vs tors. theta energy: -5.258 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: 5 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -106.057650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.057650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.325080 (E_RNA) where: Base-Base interactions energy: -51.529 where: short stacking energy: -44.815 Base-Backbone interact. energy: 2.987 local terms energy: -60.782968 where: bonds (distance) C4'-P energy: -15.578 bonds (distance) P-C4' energy: -15.628 flat angles C4'-P-C4' energy: -14.233 flat angles P-C4'-P energy: -9.183 tors. eta vs tors. theta energy: -6.161 Dist. restrs. and SS energy: 3.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -244.737005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.737005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.737005 (E_RNA) where: Base-Base interactions energy: -143.480 where: short stacking energy: -94.622 Base-Backbone interact. energy: -0.113 local terms energy: -101.144473 where: bonds (distance) C4'-P energy: -22.309 bonds (distance) P-C4' energy: -17.982 flat angles C4'-P-C4' energy: -21.834 flat angles P-C4'-P energy: -13.065 tors. eta vs tors. theta energy: -25.955 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: 2, replica: 8 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -222.588981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.588981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.660348 (E_RNA) where: Base-Base interactions energy: -122.266 where: short stacking energy: -82.961 Base-Backbone interact. energy: -0.059 local terms energy: -100.335283 where: bonds (distance) C4'-P energy: -17.088 bonds (distance) P-C4' energy: -21.537 flat angles C4'-P-C4' energy: -23.246 flat angles P-C4'-P energy: -15.022 tors. eta vs tors. theta energy: -23.442 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: 6 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -209.724857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.724857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.724857 (E_RNA) where: Base-Base interactions energy: -119.889 where: short stacking energy: -76.682 Base-Backbone interact. energy: -0.184 local terms energy: -89.651385 where: bonds (distance) C4'-P energy: -16.081 bonds (distance) P-C4' energy: -16.260 flat angles C4'-P-C4' energy: -19.981 flat angles P-C4'-P energy: -17.990 tors. eta vs tors. theta energy: -19.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -184.837041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.837041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.837041 (E_RNA) where: Base-Base interactions energy: -95.139 where: short stacking energy: -63.463 Base-Backbone interact. energy: -0.651 local terms energy: -89.047358 where: bonds (distance) C4'-P energy: -21.588 bonds (distance) P-C4' energy: -21.904 flat angles C4'-P-C4' energy: -19.479 flat angles P-C4'-P energy: -14.564 tors. eta vs tors. theta energy: -11.512 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: 7 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -180.284232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.284232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.284232 (E_RNA) where: Base-Base interactions energy: -103.895 where: short stacking energy: -60.316 Base-Backbone interact. energy: -0.187 local terms energy: -76.202166 where: bonds (distance) C4'-P energy: -14.212 bonds (distance) P-C4' energy: -19.604 flat angles C4'-P-C4' energy: -13.906 flat angles P-C4'-P energy: -14.129 tors. eta vs tors. theta energy: -14.352 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: 6, replica: 10 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -160.100862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.100862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.100862 (E_RNA) where: Base-Base interactions energy: -86.508 where: short stacking energy: -45.085 Base-Backbone interact. energy: 1.900 local terms energy: -75.493460 where: bonds (distance) C4'-P energy: -23.381 bonds (distance) P-C4' energy: -22.197 flat angles C4'-P-C4' energy: -12.472 flat angles P-C4'-P energy: -10.581 tors. eta vs tors. theta energy: -6.862 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: 7, replica: 4 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -168.366281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.366281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.366281 (E_RNA) where: Base-Base interactions energy: -92.244 where: short stacking energy: -52.256 Base-Backbone interact. energy: 0.729 local terms energy: -76.851869 where: bonds (distance) C4'-P energy: -18.632 bonds (distance) P-C4' energy: -19.534 flat angles C4'-P-C4' energy: -17.329 flat angles P-C4'-P energy: -10.317 tors. eta vs tors. theta energy: -11.040 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: 1 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -156.481427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.481427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.526026 (E_RNA) where: Base-Base interactions energy: -87.177 where: short stacking energy: -46.380 Base-Backbone interact. energy: -0.463 local terms energy: -68.886215 where: bonds (distance) C4'-P energy: -18.512 bonds (distance) P-C4' energy: -22.532 flat angles C4'-P-C4' energy: -15.769 flat angles P-C4'-P energy: -1.023 tors. eta vs tors. theta energy: -11.051 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: 157 Temperature: 1.300000 Total energy: -146.412357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.412357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.436507 (E_RNA) where: Base-Base interactions energy: -75.513 where: short stacking energy: -47.703 Base-Backbone interact. energy: -0.125 local terms energy: -70.798889 where: bonds (distance) C4'-P energy: -16.637 bonds (distance) P-C4' energy: -17.929 flat angles C4'-P-C4' energy: -15.522 flat angles P-C4'-P energy: -8.538 tors. eta vs tors. theta energy: -12.172 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: 5 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -120.439196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.439196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.966416 (E_RNA) where: Base-Base interactions energy: -51.874 where: short stacking energy: -30.700 Base-Backbone interact. energy: -0.143 local terms energy: -69.949748 where: bonds (distance) C4'-P energy: -17.966 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -7.986 flat angles P-C4'-P energy: -12.845 tors. eta vs tors. theta energy: -5.669 Dist. restrs. and SS energy: 1.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -238.969758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.969758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.969758 (E_RNA) where: Base-Base interactions energy: -131.713 where: short stacking energy: -97.340 Base-Backbone interact. energy: -0.003 local terms energy: -107.253625 where: bonds (distance) C4'-P energy: -22.524 bonds (distance) P-C4' energy: -17.589 flat angles C4'-P-C4' energy: -23.205 flat angles P-C4'-P energy: -16.667 tors. eta vs tors. theta energy: -27.270 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: 3 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -224.556769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.556769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.556769 (E_RNA) where: Base-Base interactions energy: -119.690 where: short stacking energy: -81.998 Base-Backbone interact. energy: -0.050 local terms energy: -104.816549 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -23.143 flat angles C4'-P-C4' energy: -19.087 flat angles P-C4'-P energy: -16.841 tors. eta vs tors. theta energy: -24.476 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: 3, replica: 6 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -203.465870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.465870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.488586 (E_RNA) where: Base-Base interactions energy: -105.751 where: short stacking energy: -60.796 Base-Backbone interact. energy: -0.110 local terms energy: -97.627824 where: bonds (distance) C4'-P energy: -19.802 bonds (distance) P-C4' energy: -21.635 flat angles C4'-P-C4' energy: -21.066 flat angles P-C4'-P energy: -16.995 tors. eta vs tors. theta energy: -18.129 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: 2 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -185.801444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.801444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.859686 (E_RNA) where: Base-Base interactions energy: -99.464 where: short stacking energy: -68.132 Base-Backbone interact. energy: -0.204 local terms energy: -86.191936 where: bonds (distance) C4'-P energy: -17.444 bonds (distance) P-C4' energy: -16.248 flat angles C4'-P-C4' energy: -20.422 flat angles P-C4'-P energy: -14.702 tors. eta vs tors. theta energy: -17.375 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: 5, replica: 7 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -191.055904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.055904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.363207 (E_RNA) where: Base-Base interactions energy: -108.084 where: short stacking energy: -64.427 Base-Backbone interact. energy: -0.149 local terms energy: -83.129770 where: bonds (distance) C4'-P energy: -17.210 bonds (distance) P-C4' energy: -17.816 flat angles C4'-P-C4' energy: -14.883 flat angles P-C4'-P energy: -15.671 tors. eta vs tors. theta energy: -17.550 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. 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: -170.778884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.778884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.778884 (E_RNA) where: Base-Base interactions energy: -90.887 where: short stacking energy: -51.519 Base-Backbone interact. energy: -0.307 local terms energy: -79.584905 where: bonds (distance) C4'-P energy: -19.365 bonds (distance) P-C4' energy: -20.213 flat angles C4'-P-C4' energy: -23.195 flat angles P-C4'-P energy: -8.303 tors. eta vs tors. theta energy: -8.509 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: 7, replica: 4 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -168.757202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.757202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.789975 (E_RNA) where: Base-Base interactions energy: -88.231 where: short stacking energy: -61.702 Base-Backbone interact. energy: -0.043 local terms energy: -80.516148 where: bonds (distance) C4'-P energy: -18.505 bonds (distance) P-C4' energy: -18.184 flat angles C4'-P-C4' energy: -17.254 flat angles P-C4'-P energy: -10.022 tors. eta vs tors. theta energy: -16.552 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: 1 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -160.054218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.054218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.179592 (E_RNA) where: Base-Base interactions energy: -89.365 where: short stacking energy: -43.451 Base-Backbone interact. energy: 1.825 local terms energy: -72.639081 where: bonds (distance) C4'-P energy: -15.386 bonds (distance) P-C4' energy: -21.726 flat angles C4'-P-C4' energy: -9.950 flat angles P-C4'-P energy: -16.623 tors. eta vs tors. theta energy: -8.954 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: 9, replica: 5 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -136.885133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.885133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.885330 (E_RNA) where: Base-Base interactions energy: -71.784 where: short stacking energy: -44.386 Base-Backbone interact. energy: 0.156 local terms energy: -65.256728 where: bonds (distance) C4'-P energy: -15.643 bonds (distance) P-C4' energy: -14.780 flat angles C4'-P-C4' energy: -18.927 flat angles P-C4'-P energy: -3.757 tors. eta vs tors. theta energy: -12.150 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: 10, replica: 9 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -144.289293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.289293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.298800 (E_RNA) where: Base-Base interactions energy: -73.307 where: short stacking energy: -43.730 Base-Backbone interact. energy: -0.015 local terms energy: -70.976645 where: bonds (distance) C4'-P energy: -21.011 bonds (distance) P-C4' energy: -11.831 flat angles C4'-P-C4' energy: -10.575 flat angles P-C4'-P energy: -16.228 tors. eta vs tors. theta energy: -11.331 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: 1, replica: 8 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -226.579433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.579433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.590219 (E_RNA) where: Base-Base interactions energy: -131.210 where: short stacking energy: -84.271 Base-Backbone interact. energy: -0.579 local terms energy: -94.801561 where: bonds (distance) C4'-P energy: -19.849 bonds (distance) P-C4' energy: -20.588 flat angles C4'-P-C4' energy: -19.588 flat angles P-C4'-P energy: -9.586 tors. eta vs tors. theta energy: -25.191 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: 2, replica: 6 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -216.923818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.923818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.935896 (E_RNA) where: Base-Base interactions energy: -124.232 where: short stacking energy: -79.534 Base-Backbone interact. energy: -0.074 local terms energy: -92.630278 where: bonds (distance) C4'-P energy: -19.593 bonds (distance) P-C4' energy: -24.266 flat angles C4'-P-C4' energy: -16.371 flat angles P-C4'-P energy: -10.049 tors. eta vs tors. theta energy: -22.352 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: 3 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -203.699701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.699701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.699701 (E_RNA) where: Base-Base interactions energy: -117.816 where: short stacking energy: -72.741 Base-Backbone interact. energy: 0.063 local terms energy: -85.946099 where: bonds (distance) C4'-P energy: -19.220 bonds (distance) P-C4' energy: -16.984 flat angles C4'-P-C4' energy: -23.785 flat angles P-C4'-P energy: -10.570 tors. eta vs tors. theta energy: -15.387 Dist. restrs. and SS energy: 0.000 (S_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: -211.592130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.592130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.111124 (E_RNA) where: Base-Base interactions energy: -114.908 where: short stacking energy: -75.038 Base-Backbone interact. energy: -0.187 local terms energy: -97.016564 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -18.872 flat angles C4'-P-C4' energy: -21.789 flat angles P-C4'-P energy: -14.803 tors. eta vs tors. theta energy: -18.610 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: 5, replica: 2 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -174.908023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.908023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.921204 (E_RNA) where: Base-Base interactions energy: -93.985 where: short stacking energy: -67.477 Base-Backbone interact. energy: -0.767 local terms energy: -80.168793 where: bonds (distance) C4'-P energy: -13.703 bonds (distance) P-C4' energy: -15.413 flat angles C4'-P-C4' energy: -20.889 flat angles P-C4'-P energy: -16.155 tors. eta vs tors. theta energy: -14.010 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: 4 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -168.447559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.447559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.501592 (E_RNA) where: Base-Base interactions energy: -84.489 where: short stacking energy: -56.625 Base-Backbone interact. energy: -0.310 local terms energy: -83.701923 where: bonds (distance) C4'-P energy: -16.730 bonds (distance) P-C4' energy: -20.723 flat angles C4'-P-C4' energy: -17.850 flat angles P-C4'-P energy: -14.837 tors. eta vs tors. theta energy: -13.561 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: 10 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -170.388377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.388377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.456338 (E_RNA) where: Base-Base interactions energy: -86.524 where: short stacking energy: -59.823 Base-Backbone interact. energy: -0.019 local terms energy: -83.912992 where: bonds (distance) C4'-P energy: -17.325 bonds (distance) P-C4' energy: -21.527 flat angles C4'-P-C4' energy: -18.104 flat angles P-C4'-P energy: -12.253 tors. eta vs tors. theta energy: -14.705 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: 1 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -165.417207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.417207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.428991 (E_RNA) where: Base-Base interactions energy: -108.247 where: short stacking energy: -69.670 Base-Backbone interact. energy: -0.205 local terms energy: -56.976486 where: bonds (distance) C4'-P energy: -14.322 bonds (distance) P-C4' energy: -10.936 flat angles C4'-P-C4' energy: -13.556 flat angles P-C4'-P energy: -6.427 tors. eta vs tors. theta energy: -11.735 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: 5 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -159.617600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.617600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.642190 (E_RNA) where: Base-Base interactions energy: -83.141 where: short stacking energy: -52.009 Base-Backbone interact. energy: -0.203 local terms energy: -76.298485 where: bonds (distance) C4'-P energy: -20.900 bonds (distance) P-C4' energy: -12.284 flat angles C4'-P-C4' energy: -14.813 flat angles P-C4'-P energy: -11.256 tors. eta vs tors. theta energy: -17.045 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: 159 Temperature: 1.350000 Total energy: -133.187427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.187427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.242490 (E_RNA) where: Base-Base interactions energy: -68.036 where: short stacking energy: -38.978 Base-Backbone interact. energy: -0.686 local terms energy: -64.520307 where: bonds (distance) C4'-P energy: -19.515 bonds (distance) P-C4' energy: -17.333 flat angles C4'-P-C4' energy: -5.853 flat angles P-C4'-P energy: -14.656 tors. eta vs tors. theta energy: -7.163 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: 6 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -221.105089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.105089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.135462 (E_RNA) where: Base-Base interactions energy: -126.226 where: short stacking energy: -85.037 Base-Backbone interact. energy: -0.081 local terms energy: -94.828201 where: bonds (distance) C4'-P energy: -19.460 bonds (distance) P-C4' energy: -22.101 flat angles C4'-P-C4' energy: -21.423 flat angles P-C4'-P energy: -8.513 tors. eta vs tors. theta energy: -23.331 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: 8 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -235.130573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.130573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.276744 (E_RNA) where: Base-Base interactions energy: -132.334 where: short stacking energy: -82.985 Base-Backbone interact. energy: -0.074 local terms energy: -102.868965 where: bonds (distance) C4'-P energy: -22.051 bonds (distance) P-C4' energy: -22.917 flat angles C4'-P-C4' energy: -20.932 flat angles P-C4'-P energy: -14.728 tors. eta vs tors. theta energy: -22.241 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: 3, replica: 7 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -190.045811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.045811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.045811 (E_RNA) where: Base-Base interactions energy: -98.776 where: short stacking energy: -53.582 Base-Backbone interact. energy: -0.789 local terms energy: -90.480859 where: bonds (distance) C4'-P energy: -16.406 bonds (distance) P-C4' energy: -22.642 flat angles C4'-P-C4' energy: -21.767 flat angles P-C4'-P energy: -12.209 tors. eta vs tors. theta energy: -17.458 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: 4, replica: 3 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -206.524137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.524137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.524137 (E_RNA) where: Base-Base interactions energy: -110.174 where: short stacking energy: -71.286 Base-Backbone interact. energy: -0.174 local terms energy: -96.175731 where: bonds (distance) C4'-P energy: -19.408 bonds (distance) P-C4' energy: -24.231 flat angles C4'-P-C4' energy: -20.467 flat angles P-C4'-P energy: -13.795 tors. eta vs tors. theta energy: -18.275 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: 5, replica: 4 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -167.743759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.743759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.743759 (E_RNA) where: Base-Base interactions energy: -83.149 where: short stacking energy: -53.680 Base-Backbone interact. energy: -0.078 local terms energy: -84.516089 where: bonds (distance) C4'-P energy: -17.615 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -18.729 flat angles P-C4'-P energy: -14.204 tors. eta vs tors. theta energy: -10.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -183.805503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.805503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.238498 (E_RNA) where: Base-Base interactions energy: -99.006 where: short stacking energy: -69.079 Base-Backbone interact. energy: -0.138 local terms energy: -85.094670 where: bonds (distance) C4'-P energy: -17.360 bonds (distance) P-C4' energy: -21.017 flat angles C4'-P-C4' energy: -21.201 flat angles P-C4'-P energy: -12.044 tors. eta vs tors. theta energy: -13.472 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -168.634137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.634137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.634137 (E_RNA) where: Base-Base interactions energy: -90.237 where: short stacking energy: -52.529 Base-Backbone interact. energy: -0.334 local terms energy: -78.063232 where: bonds (distance) C4'-P energy: -19.225 bonds (distance) P-C4' energy: -22.798 flat angles C4'-P-C4' energy: -13.724 flat angles P-C4'-P energy: -11.206 tors. eta vs tors. theta energy: -11.110 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: 8, replica: 1 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -166.466128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.466128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.477753 (E_RNA) where: Base-Base interactions energy: -88.451 where: short stacking energy: -54.410 Base-Backbone interact. energy: -0.030 local terms energy: -77.996960 where: bonds (distance) C4'-P energy: -17.767 bonds (distance) P-C4' energy: -10.741 flat angles C4'-P-C4' energy: -19.939 flat angles P-C4'-P energy: -6.816 tors. eta vs tors. theta energy: -22.733 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: 160 Temperature: 1.300000 Total energy: -139.006811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.006811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.295675 (E_RNA) where: Base-Base interactions energy: -65.717 where: short stacking energy: -44.855 Base-Backbone interact. energy: -0.182 local terms energy: -73.396184 where: bonds (distance) C4'-P energy: -18.284 bonds (distance) P-C4' energy: -19.619 flat angles C4'-P-C4' energy: -22.080 flat angles P-C4'-P energy: -9.632 tors. eta vs tors. theta energy: -3.781 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: 160 Temperature: 1.350000 Total energy: -142.633302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.633302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.842029 (E_RNA) where: Base-Base interactions energy: -66.636 where: short stacking energy: -42.509 Base-Backbone interact. energy: 0.441 local terms energy: -76.646921 where: bonds (distance) C4'-P energy: -14.869 bonds (distance) P-C4' energy: -16.941 flat angles C4'-P-C4' energy: -16.418 flat angles P-C4'-P energy: -16.383 tors. eta vs tors. theta energy: -12.036 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: 1, replica: 6 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -214.754296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.754296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.860306 (E_RNA) where: Base-Base interactions energy: -117.092 where: short stacking energy: -79.059 Base-Backbone interact. energy: -0.094 local terms energy: -97.674157 where: bonds (distance) C4'-P energy: -21.095 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -15.694 flat angles P-C4'-P energy: -14.725 tors. eta vs tors. theta energy: -21.969 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: 2, replica: 7 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -228.590590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.590590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.626330 (E_RNA) where: Base-Base interactions energy: -135.189 where: short stacking energy: -87.745 Base-Backbone interact. energy: -0.014 local terms energy: -93.422441 where: bonds (distance) C4'-P energy: -21.070 bonds (distance) P-C4' energy: -18.355 flat angles C4'-P-C4' energy: -18.362 flat angles P-C4'-P energy: -13.055 tors. eta vs tors. theta energy: -22.580 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: 8 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -229.781858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.781858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.808055 (E_RNA) where: Base-Base interactions energy: -123.290 where: short stacking energy: -77.898 Base-Backbone interact. energy: -0.114 local terms energy: -106.404220 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -21.211 flat angles P-C4'-P energy: -15.244 tors. eta vs tors. theta energy: -23.256 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: 4 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -181.040103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.040103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.077565 (E_RNA) where: Base-Base interactions energy: -96.788 where: short stacking energy: -65.574 Base-Backbone interact. energy: -0.393 local terms energy: -83.896869 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -21.402 flat angles C4'-P-C4' energy: -16.356 flat angles P-C4'-P energy: -12.363 tors. eta vs tors. theta energy: -14.067 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: 3 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -204.690171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.690171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.711351 (E_RNA) where: Base-Base interactions energy: -107.944 where: short stacking energy: -68.752 Base-Backbone interact. energy: -0.054 local terms energy: -96.713454 where: bonds (distance) C4'-P energy: -20.890 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -18.443 flat angles P-C4'-P energy: -15.307 tors. eta vs tors. theta energy: -18.574 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: 10 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -172.633224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.633224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.746956 (E_RNA) where: Base-Base interactions energy: -88.780 where: short stacking energy: -50.963 Base-Backbone interact. energy: -0.456 local terms energy: -83.510193 where: bonds (distance) C4'-P energy: -22.606 bonds (distance) P-C4' energy: -20.269 flat angles C4'-P-C4' energy: -18.748 flat angles P-C4'-P energy: -11.744 tors. eta vs tors. theta energy: -10.143 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: 7, replica: 2 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -160.656719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.656719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.713905 (E_RNA) where: Base-Base interactions energy: -95.963 where: short stacking energy: -57.638 Base-Backbone interact. energy: -0.122 local terms energy: -64.628613 where: bonds (distance) C4'-P energy: -19.990 bonds (distance) P-C4' energy: -12.432 flat angles C4'-P-C4' energy: -17.385 flat angles P-C4'-P energy: -5.420 tors. eta vs tors. theta energy: -9.402 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: 8, replica: 9 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -141.995515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.995515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.012352 (E_RNA) where: Base-Base interactions energy: -71.937 where: short stacking energy: -39.840 Base-Backbone interact. energy: -0.043 local terms energy: -70.032576 where: bonds (distance) C4'-P energy: -18.312 bonds (distance) P-C4' energy: -21.057 flat angles C4'-P-C4' energy: -15.061 flat angles P-C4'-P energy: -9.906 tors. eta vs tors. theta energy: -5.696 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: 161 Temperature: 1.300000 Total energy: -156.665008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.665008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.671324 (E_RNA) where: Base-Base interactions energy: -83.637 where: short stacking energy: -44.908 Base-Backbone interact. energy: -0.475 local terms energy: -72.558884 where: bonds (distance) C4'-P energy: -18.149 bonds (distance) P-C4' energy: -14.047 flat angles C4'-P-C4' energy: -17.601 flat angles P-C4'-P energy: -12.591 tors. eta vs tors. theta energy: -10.172 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: 161 Temperature: 1.350000 Total energy: -137.733089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.733089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.740210 (E_RNA) where: Base-Base interactions energy: -61.470 where: short stacking energy: -37.960 Base-Backbone interact. energy: -0.343 local terms energy: -75.927452 where: bonds (distance) C4'-P energy: -16.343 bonds (distance) P-C4' energy: -18.090 flat angles C4'-P-C4' energy: -17.849 flat angles P-C4'-P energy: -14.589 tors. eta vs tors. theta energy: -9.057 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: 162 Temperature: 0.900000 Total energy: -230.815190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.815190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.865203 (E_RNA) where: Base-Base interactions energy: -126.096 where: short stacking energy: -81.908 Base-Backbone interact. energy: -0.132 local terms energy: -104.636859 where: bonds (distance) C4'-P energy: -18.648 bonds (distance) P-C4' energy: -21.104 flat angles C4'-P-C4' energy: -26.078 flat angles P-C4'-P energy: -17.704 tors. eta vs tors. theta energy: -21.103 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: 6 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -231.219339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.219339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.295252 (E_RNA) where: Base-Base interactions energy: -127.671 where: short stacking energy: -91.406 Base-Backbone interact. energy: 1.229 local terms energy: -104.853726 where: bonds (distance) C4'-P energy: -18.232 bonds (distance) P-C4' energy: -23.190 flat angles C4'-P-C4' energy: -22.393 flat angles P-C4'-P energy: -15.016 tors. eta vs tors. theta energy: -26.022 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: 8 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -202.888744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.888744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.937799 (E_RNA) where: Base-Base interactions energy: -121.574 where: short stacking energy: -78.882 Base-Backbone interact. energy: -0.210 local terms energy: -81.153927 where: bonds (distance) C4'-P energy: -19.672 bonds (distance) P-C4' energy: -20.306 flat angles C4'-P-C4' energy: -17.721 flat angles P-C4'-P energy: -5.039 tors. eta vs tors. theta energy: -18.416 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: 4 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -178.086159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.086159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.086862 (E_RNA) where: Base-Base interactions energy: -94.007 where: short stacking energy: -59.334 Base-Backbone interact. energy: -0.149 local terms energy: -83.930902 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -21.818 flat angles C4'-P-C4' energy: -17.914 flat angles P-C4'-P energy: -10.047 tors. eta vs tors. theta energy: -12.799 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: 10 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -188.529480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.529480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.529480 (E_RNA) where: Base-Base interactions energy: -109.018 where: short stacking energy: -77.554 Base-Backbone interact. energy: -0.180 local terms energy: -79.331080 where: bonds (distance) C4'-P energy: -13.017 bonds (distance) P-C4' energy: -17.017 flat angles C4'-P-C4' energy: -19.496 flat angles P-C4'-P energy: -10.644 tors. eta vs tors. theta energy: -19.156 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: 3 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -168.864004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.864004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.921790 (E_RNA) where: Base-Base interactions energy: -82.888 where: short stacking energy: -45.193 Base-Backbone interact. energy: -0.375 local terms energy: -85.659518 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -26.429 flat angles C4'-P-C4' energy: -20.612 flat angles P-C4'-P energy: -10.311 tors. eta vs tors. theta energy: -6.842 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: 9 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -169.102849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.102849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.148026 (E_RNA) where: Base-Base interactions energy: -82.563 where: short stacking energy: -52.537 Base-Backbone interact. energy: -0.185 local terms energy: -86.400180 where: bonds (distance) C4'-P energy: -20.230 bonds (distance) P-C4' energy: -22.303 flat angles C4'-P-C4' energy: -14.734 flat angles P-C4'-P energy: -15.726 tors. eta vs tors. theta energy: -13.407 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: 2 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -159.345024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.345024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.346197 (E_RNA) where: Base-Base interactions energy: -85.299 where: short stacking energy: -47.392 Base-Backbone interact. energy: -0.153 local terms energy: -73.894623 where: bonds (distance) C4'-P energy: -20.113 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -21.645 flat angles P-C4'-P energy: -10.361 tors. eta vs tors. theta energy: -6.619 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: 5 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -156.934205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.934205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.934205 (E_RNA) where: Base-Base interactions energy: -88.290 where: short stacking energy: -40.390 Base-Backbone interact. energy: -1.065 local terms energy: -67.579657 where: bonds (distance) C4'-P energy: -19.588 bonds (distance) P-C4' energy: -18.101 flat angles C4'-P-C4' energy: -17.566 flat angles P-C4'-P energy: -8.435 tors. eta vs tors. theta energy: -3.890 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: 10, replica: 1 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -149.866265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.866265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.866265 (E_RNA) where: Base-Base interactions energy: -73.734 where: short stacking energy: -50.281 Base-Backbone interact. energy: -0.789 local terms energy: -75.342884 where: bonds (distance) C4'-P energy: -13.409 bonds (distance) P-C4' energy: -21.747 flat angles C4'-P-C4' energy: -23.043 flat angles P-C4'-P energy: -11.114 tors. eta vs tors. theta energy: -6.031 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: 1, replica: 7 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -238.926826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.926826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.926826 (E_RNA) where: Base-Base interactions energy: -135.227 where: short stacking energy: -90.080 Base-Backbone interact. energy: 0.366 local terms energy: -104.065740 where: bonds (distance) C4'-P energy: -23.095 bonds (distance) P-C4' energy: -21.892 flat angles C4'-P-C4' energy: -21.288 flat angles P-C4'-P energy: -11.864 tors. eta vs tors. theta energy: -25.926 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: 2, replica: 6 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -228.600487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.600487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.600487 (E_RNA) where: Base-Base interactions energy: -136.045 where: short stacking energy: -85.888 Base-Backbone interact. energy: -0.138 local terms energy: -92.417645 where: bonds (distance) C4'-P energy: -13.429 bonds (distance) P-C4' energy: -20.251 flat angles C4'-P-C4' energy: -23.202 flat angles P-C4'-P energy: -10.432 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: 3, replica: 8 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -207.505183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.505183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.531466 (E_RNA) where: Base-Base interactions energy: -111.294 where: short stacking energy: -77.127 Base-Backbone interact. energy: 0.549 local terms energy: -96.786614 where: bonds (distance) C4'-P energy: -17.810 bonds (distance) P-C4' energy: -22.227 flat angles C4'-P-C4' energy: -22.677 flat angles P-C4'-P energy: -14.601 tors. eta vs tors. theta energy: -19.472 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: 10 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -209.026351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.026351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.026351 (E_RNA) where: Base-Base interactions energy: -115.970 where: short stacking energy: -70.922 Base-Backbone interact. energy: -0.116 local terms energy: -92.941055 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -17.954 flat angles C4'-P-C4' energy: -21.779 flat angles P-C4'-P energy: -16.775 tors. eta vs tors. theta energy: -15.234 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: 4 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -171.695741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.695741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.695741 (E_RNA) where: Base-Base interactions energy: -90.584 where: short stacking energy: -61.422 Base-Backbone interact. energy: -0.106 local terms energy: -81.005139 where: bonds (distance) C4'-P energy: -18.065 bonds (distance) P-C4' energy: -17.241 flat angles C4'-P-C4' energy: -17.645 flat angles P-C4'-P energy: -12.030 tors. eta vs tors. theta energy: -16.025 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: 9 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -170.171717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.171717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.178654 (E_RNA) where: Base-Base interactions energy: -89.054 where: short stacking energy: -57.245 Base-Backbone interact. energy: -0.356 local terms energy: -80.768700 where: bonds (distance) C4'-P energy: -15.043 bonds (distance) P-C4' energy: -20.358 flat angles C4'-P-C4' energy: -20.320 flat angles P-C4'-P energy: -13.760 tors. eta vs tors. theta energy: -11.287 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: 3 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -172.390709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.390709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.419368 (E_RNA) where: Base-Base interactions energy: -90.095 where: short stacking energy: -56.495 Base-Backbone interact. energy: -0.021 local terms energy: -82.303012 where: bonds (distance) C4'-P energy: -17.278 bonds (distance) P-C4' energy: -16.219 flat angles C4'-P-C4' energy: -20.934 flat angles P-C4'-P energy: -15.084 tors. eta vs tors. theta energy: -12.788 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: 5 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -160.029590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.029590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.315167 (E_RNA) where: Base-Base interactions energy: -75.251 where: short stacking energy: -55.291 Base-Backbone interact. energy: -0.012 local terms energy: -85.051848 where: bonds (distance) C4'-P energy: -18.459 bonds (distance) P-C4' energy: -20.446 flat angles C4'-P-C4' energy: -22.297 flat angles P-C4'-P energy: -7.798 tors. eta vs tors. theta energy: -16.051 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: 2 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -147.712380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.712380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.865897 (E_RNA) where: Base-Base interactions energy: -80.613 where: short stacking energy: -36.997 Base-Backbone interact. energy: -0.392 local terms energy: -66.861122 where: bonds (distance) C4'-P energy: -19.150 bonds (distance) P-C4' energy: -20.899 flat angles C4'-P-C4' energy: -14.437 flat angles P-C4'-P energy: -7.746 tors. eta vs tors. theta energy: -4.629 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: 10, replica: 1 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -144.376632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.376632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.403264 (E_RNA) where: Base-Base interactions energy: -77.299 where: short stacking energy: -45.992 Base-Backbone interact. energy: 1.411 local terms energy: -68.515379 where: bonds (distance) C4'-P energy: -17.673 bonds (distance) P-C4' energy: -20.682 flat angles C4'-P-C4' energy: -13.313 flat angles P-C4'-P energy: -10.867 tors. eta vs tors. theta energy: -5.980 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: 6 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -231.603306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.603306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.655541 (E_RNA) where: Base-Base interactions energy: -124.506 where: short stacking energy: -75.765 Base-Backbone interact. energy: -0.019 local terms energy: -107.130254 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -20.926 flat angles P-C4'-P energy: -15.860 tors. eta vs tors. theta energy: -22.369 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: 2, replica: 7 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -235.962210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.962210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.966058 (E_RNA) where: Base-Base interactions energy: -141.558 where: short stacking energy: -87.058 Base-Backbone interact. energy: -0.057 local terms energy: -94.351205 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -17.079 flat angles C4'-P-C4' energy: -23.793 flat angles P-C4'-P energy: -12.067 tors. eta vs tors. theta energy: -21.563 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: 8 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -243.649092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.649092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.941387 (E_RNA) where: Base-Base interactions energy: -139.759 where: short stacking energy: -90.829 Base-Backbone interact. energy: -0.156 local terms energy: -104.026729 where: bonds (distance) C4'-P energy: -22.150 bonds (distance) P-C4' energy: -18.616 flat angles C4'-P-C4' energy: -19.663 flat angles P-C4'-P energy: -12.335 tors. eta vs tors. theta energy: -31.263 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: 4, replica: 10 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -211.154936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.154936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.154936 (E_RNA) where: Base-Base interactions energy: -124.259 where: short stacking energy: -71.269 Base-Backbone interact. energy: -0.239 local terms energy: -86.657214 where: bonds (distance) C4'-P energy: -17.854 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -23.159 flat angles P-C4'-P energy: -14.383 tors. eta vs tors. theta energy: -10.216 Dist. restrs. and SS energy: 0.000 (S_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: 164 Temperature: 1.100000 Total energy: -173.053203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.053203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.053203 (E_RNA) where: Base-Base interactions energy: -91.626 where: short stacking energy: -61.435 Base-Backbone interact. energy: -0.101 local terms energy: -81.326366 where: bonds (distance) C4'-P energy: -18.120 bonds (distance) P-C4' energy: -14.402 flat angles C4'-P-C4' energy: -17.605 flat angles P-C4'-P energy: -14.350 tors. eta vs tors. theta energy: -16.850 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: 6, replica: 4 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -162.553528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.553528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.553528 (E_RNA) where: Base-Base interactions energy: -84.084 where: short stacking energy: -58.910 Base-Backbone interact. energy: 0.669 local terms energy: -79.138537 where: bonds (distance) C4'-P energy: -14.806 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -21.738 flat angles P-C4'-P energy: -10.817 tors. eta vs tors. theta energy: -9.389 Dist. restrs. and SS energy: 0.000 (S_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: 164 Temperature: 1.200000 Total energy: -171.059433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.059433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.059433 (E_RNA) where: Base-Base interactions energy: -92.338 where: short stacking energy: -59.767 Base-Backbone interact. energy: -0.003 local terms energy: -78.717693 where: bonds (distance) C4'-P energy: -13.951 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -11.660 flat angles P-C4'-P energy: -15.239 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: 8, replica: 3 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -140.327579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.327579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.351735 (E_RNA) where: Base-Base interactions energy: -72.167 where: short stacking energy: -42.053 Base-Backbone interact. energy: 0.053 local terms energy: -68.237345 where: bonds (distance) C4'-P energy: -14.788 bonds (distance) P-C4' energy: -12.367 flat angles C4'-P-C4' energy: -16.582 flat angles P-C4'-P energy: -14.181 tors. eta vs tors. theta energy: -10.318 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: 164 Temperature: 1.300000 Total energy: -146.058493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.058493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.102928 (E_RNA) where: Base-Base interactions energy: -71.066 where: short stacking energy: -44.270 Base-Backbone interact. energy: -0.079 local terms energy: -74.957595 where: bonds (distance) C4'-P energy: -15.515 bonds (distance) P-C4' energy: -19.348 flat angles C4'-P-C4' energy: -22.144 flat angles P-C4'-P energy: -15.049 tors. eta vs tors. theta energy: -2.902 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: 2 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -137.493109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.493109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.663746 (E_RNA) where: Base-Base interactions energy: -76.071 where: short stacking energy: -44.752 Base-Backbone interact. energy: 0.033 local terms energy: -61.625590 where: bonds (distance) C4'-P energy: -14.471 bonds (distance) P-C4' energy: -15.079 flat angles C4'-P-C4' energy: -12.512 flat angles P-C4'-P energy: -15.484 tors. eta vs tors. theta energy: -4.080 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: 1, replica: 6 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -234.033337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.033337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.047048 (E_RNA) where: Base-Base interactions energy: -135.727 where: short stacking energy: -94.305 Base-Backbone interact. energy: 1.759 local terms energy: -100.079063 where: bonds (distance) C4'-P energy: -21.122 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -20.379 flat angles P-C4'-P energy: -11.777 tors. eta vs tors. theta energy: -23.261 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: 165 Temperature: 0.950000 Total energy: -238.521945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.521945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.620023 (E_RNA) where: Base-Base interactions energy: -131.859 where: short stacking energy: -85.553 Base-Backbone interact. energy: 0.391 local terms energy: -107.151405 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -21.597 flat angles C4'-P-C4' energy: -24.317 flat angles P-C4'-P energy: -15.587 tors. eta vs tors. theta energy: -26.016 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: 3, replica: 7 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -205.619916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.619916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.636560 (E_RNA) where: Base-Base interactions energy: -110.817 where: short stacking energy: -71.834 Base-Backbone interact. energy: -0.030 local terms energy: -94.789638 where: bonds (distance) C4'-P energy: -18.592 bonds (distance) P-C4' energy: -19.065 flat angles C4'-P-C4' energy: -22.806 flat angles P-C4'-P energy: -16.103 tors. eta vs tors. theta energy: -18.224 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: 10 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -205.384428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.384428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.485316 (E_RNA) where: Base-Base interactions energy: -116.421 where: short stacking energy: -73.185 Base-Backbone interact. energy: -0.282 local terms energy: -88.782312 where: bonds (distance) C4'-P energy: -18.156 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -18.973 flat angles P-C4'-P energy: -7.606 tors. eta vs tors. theta energy: -20.397 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: 5, replica: 9 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -158.786765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.786765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.828456 (E_RNA) where: Base-Base interactions energy: -78.318 where: short stacking energy: -51.372 Base-Backbone interact. energy: -0.128 local terms energy: -80.381884 where: bonds (distance) C4'-P energy: -20.063 bonds (distance) P-C4' energy: -19.595 flat angles C4'-P-C4' energy: -19.809 flat angles P-C4'-P energy: -13.560 tors. eta vs tors. theta energy: -7.354 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: 5 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -161.836588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.836588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.089130 (E_RNA) where: Base-Base interactions energy: -80.692 where: short stacking energy: -48.388 Base-Backbone interact. energy: -0.161 local terms energy: -81.236845 where: bonds (distance) C4'-P energy: -16.742 bonds (distance) P-C4' energy: -23.693 flat angles C4'-P-C4' energy: -17.947 flat angles P-C4'-P energy: -12.117 tors. eta vs tors. theta energy: -10.737 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: 7, replica: 4 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -170.927803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.927803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.951319 (E_RNA) where: Base-Base interactions energy: -93.011 where: short stacking energy: -49.353 Base-Backbone interact. energy: -0.380 local terms energy: -77.560207 where: bonds (distance) C4'-P energy: -16.296 bonds (distance) P-C4' energy: -18.005 flat angles C4'-P-C4' energy: -21.028 flat angles P-C4'-P energy: -10.414 tors. eta vs tors. theta energy: -11.818 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: 1 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -148.926799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.926799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.933699 (E_RNA) where: Base-Base interactions energy: -80.202 where: short stacking energy: -47.833 Base-Backbone interact. energy: -0.182 local terms energy: -68.548837 where: bonds (distance) C4'-P energy: -16.229 bonds (distance) P-C4' energy: -18.944 flat angles C4'-P-C4' energy: -19.116 flat angles P-C4'-P energy: -6.576 tors. eta vs tors. theta energy: -7.683 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: 165 Temperature: 1.300000 Total energy: -147.013837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.013837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.013837 (E_RNA) where: Base-Base interactions energy: -74.783 where: short stacking energy: -46.253 Base-Backbone interact. energy: -0.164 local terms energy: -72.066278 where: bonds (distance) C4'-P energy: -20.315 bonds (distance) P-C4' energy: -18.801 flat angles C4'-P-C4' energy: -17.265 flat angles P-C4'-P energy: -7.105 tors. eta vs tors. theta energy: -8.580 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: 2 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -143.078404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.078404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.078404 (E_RNA) where: Base-Base interactions energy: -72.223 where: short stacking energy: -35.705 Base-Backbone interact. energy: -0.548 local terms energy: -70.307731 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -16.309 flat angles C4'-P-C4' energy: -23.076 flat angles P-C4'-P energy: -7.264 tors. eta vs tors. theta energy: -1.699 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: 6 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -232.778106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.778106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.778106 (E_RNA) where: Base-Base interactions energy: -128.883 where: short stacking energy: -80.565 Base-Backbone interact. energy: -0.003 local terms energy: -103.892433 where: bonds (distance) C4'-P energy: -18.446 bonds (distance) P-C4' energy: -23.074 flat angles C4'-P-C4' energy: -20.809 flat angles P-C4'-P energy: -16.162 tors. eta vs tors. theta energy: -25.400 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: 8 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -226.915272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.915272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.949172 (E_RNA) where: Base-Base interactions energy: -132.614 where: short stacking energy: -82.556 Base-Backbone interact. energy: -0.098 local terms energy: -94.236949 where: bonds (distance) C4'-P energy: -21.860 bonds (distance) P-C4' energy: -20.343 flat angles C4'-P-C4' energy: -21.753 flat angles P-C4'-P energy: -15.119 tors. eta vs tors. theta energy: -15.162 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: 166 Temperature: 1.000000 Total energy: -208.900936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.900936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.907608 (E_RNA) where: Base-Base interactions energy: -113.896 where: short stacking energy: -76.935 Base-Backbone interact. energy: -0.014 local terms energy: -94.998244 where: bonds (distance) C4'-P energy: -16.372 bonds (distance) P-C4' energy: -20.268 flat angles C4'-P-C4' energy: -23.151 flat angles P-C4'-P energy: -14.284 tors. eta vs tors. theta energy: -20.923 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: 7 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -202.118416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.118416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.163573 (E_RNA) where: Base-Base interactions energy: -114.384 where: short stacking energy: -80.018 Base-Backbone interact. energy: -0.097 local terms energy: -87.682264 where: bonds (distance) C4'-P energy: -20.764 bonds (distance) P-C4' energy: -19.204 flat angles C4'-P-C4' energy: -17.100 flat angles P-C4'-P energy: -11.637 tors. eta vs tors. theta energy: -18.977 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: 5 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -190.351315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.351315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.351315 (E_RNA) where: Base-Base interactions energy: -111.457 where: short stacking energy: -59.970 Base-Backbone interact. energy: -0.427 local terms energy: -78.467593 where: bonds (distance) C4'-P energy: -19.239 bonds (distance) P-C4' energy: -14.520 flat angles C4'-P-C4' energy: -19.516 flat angles P-C4'-P energy: -13.355 tors. eta vs tors. theta energy: -11.839 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: 9 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -156.194069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.194069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.254821 (E_RNA) where: Base-Base interactions energy: -74.309 where: short stacking energy: -44.817 Base-Backbone interact. energy: -0.008 local terms energy: -81.937696 where: bonds (distance) C4'-P energy: -18.501 bonds (distance) P-C4' energy: -19.086 flat angles C4'-P-C4' energy: -19.733 flat angles P-C4'-P energy: -15.589 tors. eta vs tors. theta energy: -9.029 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: 166 Temperature: 1.200000 Total energy: -162.253695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.253695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.765320 (E_RNA) where: Base-Base interactions energy: -87.213 where: short stacking energy: -54.484 Base-Backbone interact. energy: -0.199 local terms energy: -75.353337 where: bonds (distance) C4'-P energy: -16.364 bonds (distance) P-C4' energy: -20.859 flat angles C4'-P-C4' energy: -16.917 flat angles P-C4'-P energy: -9.465 tors. eta vs tors. theta energy: -11.749 Dist. restrs. and SS energy: 0.512 (S_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: 166 Temperature: 1.250000 Total energy: -165.331626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.331626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.331626 (E_RNA) where: Base-Base interactions energy: -91.059 where: short stacking energy: -49.835 Base-Backbone interact. energy: -0.174 local terms energy: -74.098430 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -16.665 flat angles C4'-P-C4' energy: -12.076 flat angles P-C4'-P energy: -9.880 tors. eta vs tors. theta energy: -14.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -143.092931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.092931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.234039 (E_RNA) where: Base-Base interactions energy: -74.875 where: short stacking energy: -42.187 Base-Backbone interact. energy: 1.070 local terms energy: -69.429147 where: bonds (distance) C4'-P energy: -18.148 bonds (distance) P-C4' energy: -21.933 flat angles C4'-P-C4' energy: -15.636 flat angles P-C4'-P energy: -7.541 tors. eta vs tors. theta energy: -6.171 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: 10, replica: 3 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -139.195418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.195418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.195418 (E_RNA) where: Base-Base interactions energy: -72.088 where: short stacking energy: -43.684 Base-Backbone interact. energy: -0.854 local terms energy: -66.253051 where: bonds (distance) C4'-P energy: -20.132 bonds (distance) P-C4' energy: -17.167 flat angles C4'-P-C4' energy: -11.142 flat angles P-C4'-P energy: -14.196 tors. eta vs tors. theta energy: -3.616 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: 1, replica: 6 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -244.708166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.708166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.955766 (E_RNA) where: Base-Base interactions energy: -138.391 where: short stacking energy: -87.139 Base-Backbone interact. energy: -0.035 local terms energy: -106.530154 where: bonds (distance) C4'-P energy: -23.782 bonds (distance) P-C4' energy: -23.042 flat angles C4'-P-C4' energy: -20.805 flat angles P-C4'-P energy: -12.187 tors. eta vs tors. theta energy: -26.714 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: 2, replica: 8 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -227.305937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.305937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.305937 (E_RNA) where: Base-Base interactions energy: -134.674 where: short stacking energy: -83.208 Base-Backbone interact. energy: -0.088 local terms energy: -92.544518 where: bonds (distance) C4'-P energy: -15.073 bonds (distance) P-C4' energy: -20.142 flat angles C4'-P-C4' energy: -20.081 flat angles P-C4'-P energy: -14.294 tors. eta vs tors. theta energy: -22.954 Dist. restrs. and SS energy: -0.000 (S_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: 167 Temperature: 1.000000 Total energy: -214.964981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.964981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.964981 (E_RNA) where: Base-Base interactions energy: -116.696 where: short stacking energy: -72.626 Base-Backbone interact. energy: -0.240 local terms energy: -98.028056 where: bonds (distance) C4'-P energy: -25.144 bonds (distance) P-C4' energy: -19.620 flat angles C4'-P-C4' energy: -20.522 flat angles P-C4'-P energy: -13.456 tors. eta vs tors. theta energy: -19.286 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: 167 Temperature: 1.050000 Total energy: -208.990089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.990089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.990089 (E_RNA) where: Base-Base interactions energy: -116.436 where: short stacking energy: -75.069 Base-Backbone interact. energy: -0.152 local terms energy: -92.402111 where: bonds (distance) C4'-P energy: -18.777 bonds (distance) P-C4' energy: -17.892 flat angles C4'-P-C4' energy: -14.678 flat angles P-C4'-P energy: -18.457 tors. eta vs tors. theta energy: -22.598 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: 5, replica: 7 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -184.314402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.314402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.314402 (E_RNA) where: Base-Base interactions energy: -100.415 where: short stacking energy: -62.978 Base-Backbone interact. energy: -0.150 local terms energy: -83.749730 where: bonds (distance) C4'-P energy: -20.182 bonds (distance) P-C4' energy: -20.075 flat angles C4'-P-C4' energy: -16.455 flat angles P-C4'-P energy: -10.808 tors. eta vs tors. theta energy: -16.230 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: 6, replica: 1 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -183.642812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.642812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.774373 (E_RNA) where: Base-Base interactions energy: -94.039 where: short stacking energy: -64.718 Base-Backbone interact. energy: 0.207 local terms energy: -89.942802 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -16.813 flat angles C4'-P-C4' energy: -20.956 flat angles P-C4'-P energy: -14.248 tors. eta vs tors. theta energy: -16.643 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: 7, replica: 9 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -152.879654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.879654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.065197 (E_RNA) where: Base-Base interactions energy: -72.680 where: short stacking energy: -48.098 Base-Backbone interact. energy: 1.832 local terms energy: -82.216465 where: bonds (distance) C4'-P energy: -18.546 bonds (distance) P-C4' energy: -21.277 flat angles C4'-P-C4' energy: -21.240 flat angles P-C4'-P energy: -11.986 tors. eta vs tors. theta energy: -9.167 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: 8, replica: 2 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -160.343589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.343589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.343589 (E_RNA) where: Base-Base interactions energy: -88.420 where: short stacking energy: -47.920 Base-Backbone interact. energy: 1.542 local terms energy: -73.465511 where: bonds (distance) C4'-P energy: -15.419 bonds (distance) P-C4' energy: -17.953 flat angles C4'-P-C4' energy: -18.366 flat angles P-C4'-P energy: -8.792 tors. eta vs tors. theta energy: -12.936 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: 4 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -153.821785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.821785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.916538 (E_RNA) where: Base-Base interactions energy: -81.683 where: short stacking energy: -51.649 Base-Backbone interact. energy: -0.073 local terms energy: -72.160262 where: bonds (distance) C4'-P energy: -18.278 bonds (distance) P-C4' energy: -20.592 flat angles C4'-P-C4' energy: -15.713 flat angles P-C4'-P energy: -10.044 tors. eta vs tors. theta energy: -7.533 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: 10, replica: 3 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -131.058010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.058010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.667522 (E_RNA) where: Base-Base interactions energy: -67.635 where: short stacking energy: -37.277 Base-Backbone interact. energy: -0.593 local terms energy: -63.439879 where: bonds (distance) C4'-P energy: -16.963 bonds (distance) P-C4' energy: -19.980 flat angles C4'-P-C4' energy: -13.107 flat angles P-C4'-P energy: -12.497 tors. eta vs tors. theta energy: -0.892 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -238.266327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.266327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.301344 (E_RNA) where: Base-Base interactions energy: -129.722 where: short stacking energy: -90.206 Base-Backbone interact. energy: -0.036 local terms energy: -108.542842 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -22.236 flat angles C4'-P-C4' energy: -21.372 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -22.192 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: 8 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -220.179315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.179315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.210178 (E_RNA) where: Base-Base interactions energy: -126.773 where: short stacking energy: -86.468 Base-Backbone interact. energy: -0.220 local terms energy: -93.217526 where: bonds (distance) C4'-P energy: -18.426 bonds (distance) P-C4' energy: -18.288 flat angles C4'-P-C4' energy: -19.727 flat angles P-C4'-P energy: -13.387 tors. eta vs tors. theta energy: -23.390 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: 5 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -202.925223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.925223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.925223 (E_RNA) where: Base-Base interactions energy: -111.098 where: short stacking energy: -68.952 Base-Backbone interact. energy: -0.280 local terms energy: -91.546759 where: bonds (distance) C4'-P energy: -18.259 bonds (distance) P-C4' energy: -21.440 flat angles C4'-P-C4' energy: -20.341 flat angles P-C4'-P energy: -13.945 tors. eta vs tors. theta energy: -17.561 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: 4, replica: 10 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -192.056843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.056843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.070658 (E_RNA) where: Base-Base interactions energy: -108.664 where: short stacking energy: -62.708 Base-Backbone interact. energy: -0.143 local terms energy: -83.264309 where: bonds (distance) C4'-P energy: -19.923 bonds (distance) P-C4' energy: -20.683 flat angles C4'-P-C4' energy: -20.366 flat angles P-C4'-P energy: -10.822 tors. eta vs tors. theta energy: -11.470 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: 168 Temperature: 1.100000 Total energy: -186.380599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.380599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.423258 (E_RNA) where: Base-Base interactions energy: -96.396 where: short stacking energy: -70.346 Base-Backbone interact. energy: 0.398 local terms energy: -90.425224 where: bonds (distance) C4'-P energy: -19.391 bonds (distance) P-C4' energy: -16.024 flat angles C4'-P-C4' energy: -20.265 flat angles P-C4'-P energy: -13.156 tors. eta vs tors. theta energy: -21.590 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: 7 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -172.043144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.043144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.043144 (E_RNA) where: Base-Base interactions energy: -101.731 where: short stacking energy: -48.992 Base-Backbone interact. energy: 1.291 local terms energy: -71.602413 where: bonds (distance) C4'-P energy: -18.608 bonds (distance) P-C4' energy: -18.657 flat angles C4'-P-C4' energy: -15.846 flat angles P-C4'-P energy: -12.687 tors. eta vs tors. theta energy: -5.804 Dist. restrs. and SS energy: -0.000 (S_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: -160.933332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.933332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.954332 (E_RNA) where: Base-Base interactions energy: -79.879 where: short stacking energy: -49.641 Base-Backbone interact. energy: -0.046 local terms energy: -81.029385 where: bonds (distance) C4'-P energy: -16.874 bonds (distance) P-C4' energy: -24.199 flat angles C4'-P-C4' energy: -16.582 flat angles P-C4'-P energy: -11.666 tors. eta vs tors. theta energy: -11.708 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: 2 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -156.817472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.817472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.817472 (E_RNA) where: Base-Base interactions energy: -86.649 where: short stacking energy: -49.014 Base-Backbone interact. energy: -0.189 local terms energy: -69.978878 where: bonds (distance) C4'-P energy: -18.040 bonds (distance) P-C4' energy: -16.065 flat angles C4'-P-C4' energy: -17.679 flat angles P-C4'-P energy: -8.447 tors. eta vs tors. theta energy: -9.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -155.120727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.120727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.120727 (E_RNA) where: Base-Base interactions energy: -76.663 where: short stacking energy: -45.129 Base-Backbone interact. energy: 0.778 local terms energy: -79.235691 where: bonds (distance) C4'-P energy: -20.261 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -19.565 flat angles P-C4'-P energy: -11.944 tors. eta vs tors. theta energy: -7.090 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: 4 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -144.946193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.946193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.183220 (E_RNA) where: Base-Base interactions energy: -76.173 where: short stacking energy: -38.570 Base-Backbone interact. energy: -0.207 local terms energy: -68.803202 where: bonds (distance) C4'-P energy: -19.371 bonds (distance) P-C4' energy: -17.057 flat angles C4'-P-C4' energy: -16.135 flat angles P-C4'-P energy: -12.208 tors. eta vs tors. theta energy: -4.032 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: 6 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -235.144537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.144537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.155511 (E_RNA) where: Base-Base interactions energy: -139.762 where: short stacking energy: -96.902 Base-Backbone interact. energy: -0.009 local terms energy: -95.384173 where: bonds (distance) C4'-P energy: -16.837 bonds (distance) P-C4' energy: -21.863 flat angles C4'-P-C4' energy: -20.874 flat angles P-C4'-P energy: -8.105 tors. eta vs tors. theta energy: -27.705 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: 8 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -229.854498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.854498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.996054 (E_RNA) where: Base-Base interactions energy: -128.331 where: short stacking energy: -80.213 Base-Backbone interact. energy: -0.019 local terms energy: -101.646379 where: bonds (distance) C4'-P energy: -16.301 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -23.512 flat angles P-C4'-P energy: -15.155 tors. eta vs tors. theta energy: -22.712 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: 3, replica: 5 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -213.186041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.186041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.204698 (E_RNA) where: Base-Base interactions energy: -122.729 where: short stacking energy: -78.430 Base-Backbone interact. energy: -0.491 local terms energy: -89.984626 where: bonds (distance) C4'-P energy: -18.751 bonds (distance) P-C4' energy: -20.726 flat angles C4'-P-C4' energy: -21.346 flat angles P-C4'-P energy: -12.684 tors. eta vs tors. theta energy: -16.478 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: 1 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -193.512412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.512412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.747147 (E_RNA) where: Base-Base interactions energy: -102.080 where: short stacking energy: -57.444 Base-Backbone interact. energy: -0.363 local terms energy: -91.304022 where: bonds (distance) C4'-P energy: -16.712 bonds (distance) P-C4' energy: -20.251 flat angles C4'-P-C4' energy: -22.857 flat angles P-C4'-P energy: -16.200 tors. eta vs tors. theta energy: -15.284 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -192.224285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.224285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.224285 (E_RNA) where: Base-Base interactions energy: -105.904 where: short stacking energy: -55.616 Base-Backbone interact. energy: 1.582 local terms energy: -87.902190 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -18.879 flat angles C4'-P-C4' energy: -18.103 flat angles P-C4'-P energy: -11.062 tors. eta vs tors. theta energy: -17.868 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: 9 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -164.934797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.934797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.961736 (E_RNA) where: Base-Base interactions energy: -80.758 where: short stacking energy: -47.298 Base-Backbone interact. energy: -0.225 local terms energy: -83.979016 where: bonds (distance) C4'-P energy: -19.284 bonds (distance) P-C4' energy: -18.537 flat angles C4'-P-C4' energy: -18.420 flat angles P-C4'-P energy: -16.545 tors. eta vs tors. theta energy: -11.193 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: 7 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -162.168044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.168044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.179488 (E_RNA) where: Base-Base interactions energy: -91.050 where: short stacking energy: -49.770 Base-Backbone interact. energy: -0.388 local terms energy: -70.742366 where: bonds (distance) C4'-P energy: -18.561 bonds (distance) P-C4' energy: -15.381 flat angles C4'-P-C4' energy: -13.503 flat angles P-C4'-P energy: -14.393 tors. eta vs tors. theta energy: -8.905 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: 8, replica: 2 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -168.381362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.381362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.381362 (E_RNA) where: Base-Base interactions energy: -88.969 where: short stacking energy: -51.533 Base-Backbone interact. energy: 0.168 local terms energy: -79.580606 where: bonds (distance) C4'-P energy: -15.797 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -17.233 flat angles P-C4'-P energy: -15.356 tors. eta vs tors. theta energy: -9.184 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: 3 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -157.487608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.487608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.489148 (E_RNA) where: Base-Base interactions energy: -95.529 where: short stacking energy: -52.650 Base-Backbone interact. energy: -0.299 local terms energy: -61.660480 where: bonds (distance) C4'-P energy: -12.613 bonds (distance) P-C4' energy: -9.339 flat angles C4'-P-C4' energy: -20.084 flat angles P-C4'-P energy: -12.306 tors. eta vs tors. theta energy: -7.319 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: 4 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -141.044481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.044481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.426442 (E_RNA) where: Base-Base interactions energy: -69.017 where: short stacking energy: -40.604 Base-Backbone interact. energy: -0.118 local terms energy: -72.291509 where: bonds (distance) C4'-P energy: -20.560 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -13.735 flat angles P-C4'-P energy: -8.614 tors. eta vs tors. theta energy: -5.626 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: 1, replica: 6 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -241.591446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.591446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.720094 (E_RNA) where: Base-Base interactions energy: -131.605 where: short stacking energy: -86.955 Base-Backbone interact. energy: 0.643 local terms energy: -110.758519 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -24.073 flat angles P-C4'-P energy: -14.883 tors. eta vs tors. theta energy: -25.870 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: 2, replica: 8 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -232.353853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.353853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.390073 (E_RNA) where: Base-Base interactions energy: -132.143 where: short stacking energy: -88.062 Base-Backbone interact. energy: -0.024 local terms energy: -100.223541 where: bonds (distance) C4'-P energy: -17.207 bonds (distance) P-C4' energy: -23.091 flat angles C4'-P-C4' energy: -21.894 flat angles P-C4'-P energy: -15.287 tors. eta vs tors. theta energy: -22.744 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: 5 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -210.573357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.573357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.573357 (E_RNA) where: Base-Base interactions energy: -118.750 where: short stacking energy: -74.642 Base-Backbone interact. energy: 0.096 local terms energy: -91.918636 where: bonds (distance) C4'-P energy: -18.600 bonds (distance) P-C4' energy: -19.711 flat angles C4'-P-C4' energy: -22.388 flat angles P-C4'-P energy: -15.236 tors. eta vs tors. theta energy: -15.985 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: 4, replica: 1 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -198.676581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.676581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.826916 (E_RNA) where: Base-Base interactions energy: -109.183 where: short stacking energy: -62.762 Base-Backbone interact. energy: -0.268 local terms energy: -89.375029 where: bonds (distance) C4'-P energy: -23.534 bonds (distance) P-C4' energy: -18.927 flat angles C4'-P-C4' energy: -20.430 flat angles P-C4'-P energy: -12.703 tors. eta vs tors. theta energy: -13.780 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: 5, replica: 9 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -164.303941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.303941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.323445 (E_RNA) where: Base-Base interactions energy: -84.498 where: short stacking energy: -51.416 Base-Backbone interact. energy: 0.314 local terms energy: -80.139830 where: bonds (distance) C4'-P energy: -16.210 bonds (distance) P-C4' energy: -25.355 flat angles C4'-P-C4' energy: -19.280 flat angles P-C4'-P energy: -14.533 tors. eta vs tors. theta energy: -4.761 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: 10 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -181.502341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.502341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.502341 (E_RNA) where: Base-Base interactions energy: -99.416 where: short stacking energy: -68.311 Base-Backbone interact. energy: -0.335 local terms energy: -81.751623 where: bonds (distance) C4'-P energy: -18.994 bonds (distance) P-C4' energy: -13.477 flat angles C4'-P-C4' energy: -15.711 flat angles P-C4'-P energy: -14.855 tors. eta vs tors. theta energy: -18.714 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: 7, replica: 2 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -156.354041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.354041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.527582 (E_RNA) where: Base-Base interactions energy: -79.312 where: short stacking energy: -55.678 Base-Backbone interact. energy: -0.151 local terms energy: -77.064044 where: bonds (distance) C4'-P energy: -16.870 bonds (distance) P-C4' energy: -18.397 flat angles C4'-P-C4' energy: -18.144 flat angles P-C4'-P energy: -13.055 tors. eta vs tors. theta energy: -10.597 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: 8, replica: 7 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -163.709824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.709824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.780194 (E_RNA) where: Base-Base interactions energy: -82.105 where: short stacking energy: -49.268 Base-Backbone interact. energy: -0.172 local terms energy: -81.503066 where: bonds (distance) C4'-P energy: -19.168 bonds (distance) P-C4' energy: -16.706 flat angles C4'-P-C4' energy: -16.994 flat angles P-C4'-P energy: -14.296 tors. eta vs tors. theta energy: -14.339 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: 4 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -149.057692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.057692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.123914 (E_RNA) where: Base-Base interactions energy: -70.518 where: short stacking energy: -41.563 Base-Backbone interact. energy: -0.163 local terms energy: -78.442497 where: bonds (distance) C4'-P energy: -20.305 bonds (distance) P-C4' energy: -24.164 flat angles C4'-P-C4' energy: -17.319 flat angles P-C4'-P energy: -10.872 tors. eta vs tors. theta energy: -5.783 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: 3 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -138.989606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.989606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.517327 (E_RNA) where: Base-Base interactions energy: -63.693 where: short stacking energy: -40.839 Base-Backbone interact. energy: 2.627 local terms energy: -78.451807 where: bonds (distance) C4'-P energy: -17.403 bonds (distance) P-C4' energy: -20.893 flat angles C4'-P-C4' energy: -18.881 flat angles P-C4'-P energy: -16.224 tors. eta vs tors. theta energy: -5.050 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -235.872596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.872596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.890503 (E_RNA) where: Base-Base interactions energy: -136.747 where: short stacking energy: -90.099 Base-Backbone interact. energy: -0.044 local terms energy: -99.098956 where: bonds (distance) C4'-P energy: -20.313 bonds (distance) P-C4' energy: -17.882 flat angles C4'-P-C4' energy: -20.672 flat angles P-C4'-P energy: -15.537 tors. eta vs tors. theta energy: -24.696 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: 8 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -227.950446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.950446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.278174 (E_RNA) where: Base-Base interactions energy: -129.962 where: short stacking energy: -83.419 Base-Backbone interact. energy: -0.184 local terms energy: -98.132871 where: bonds (distance) C4'-P energy: -20.444 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -19.415 flat angles P-C4'-P energy: -9.068 tors. eta vs tors. theta energy: -26.280 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -228.821059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.821059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.821059 (E_RNA) where: Base-Base interactions energy: -129.560 where: short stacking energy: -81.607 Base-Backbone interact. energy: -0.164 local terms energy: -99.097884 where: bonds (distance) C4'-P energy: -13.339 bonds (distance) P-C4' energy: -25.629 flat angles C4'-P-C4' energy: -19.753 flat angles P-C4'-P energy: -14.292 tors. eta vs tors. theta energy: -26.084 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: 4, replica: 9 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -181.420802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.420802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.420802 (E_RNA) where: Base-Base interactions energy: -96.589 where: short stacking energy: -63.770 Base-Backbone interact. energy: -0.189 local terms energy: -84.642428 where: bonds (distance) C4'-P energy: -23.741 bonds (distance) P-C4' energy: -17.954 flat angles C4'-P-C4' energy: -16.460 flat angles P-C4'-P energy: -8.959 tors. eta vs tors. theta energy: -17.529 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: 5, replica: 1 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -183.495999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.495999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.502198 (E_RNA) where: Base-Base interactions energy: -99.133 where: short stacking energy: -66.224 Base-Backbone interact. energy: -0.203 local terms energy: -84.166377 where: bonds (distance) C4'-P energy: -20.310 bonds (distance) P-C4' energy: -18.789 flat angles C4'-P-C4' energy: -13.394 flat angles P-C4'-P energy: -13.302 tors. eta vs tors. theta energy: -18.371 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: 10 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -174.870515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.870515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.870515 (E_RNA) where: Base-Base interactions energy: -86.423 where: short stacking energy: -42.027 Base-Backbone interact. energy: -0.586 local terms energy: -87.861700 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -21.972 flat angles C4'-P-C4' energy: -19.108 flat angles P-C4'-P energy: -13.450 tors. eta vs tors. theta energy: -12.284 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: 7, replica: 2 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -155.075429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.075429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.075429 (E_RNA) where: Base-Base interactions energy: -79.929 where: short stacking energy: -44.274 Base-Backbone interact. energy: 0.726 local terms energy: -75.871809 where: bonds (distance) C4'-P energy: -11.736 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -21.118 flat angles P-C4'-P energy: -11.380 tors. eta vs tors. theta energy: -9.239 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: 8, replica: 4 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -159.657362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.657362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.666838 (E_RNA) where: Base-Base interactions energy: -74.919 where: short stacking energy: -48.335 Base-Backbone interact. energy: 0.696 local terms energy: -85.443944 where: bonds (distance) C4'-P energy: -19.531 bonds (distance) P-C4' energy: -19.525 flat angles C4'-P-C4' energy: -20.789 flat angles P-C4'-P energy: -15.502 tors. eta vs tors. theta energy: -10.097 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: 7 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -146.877027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.877027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.883810 (E_RNA) where: Base-Base interactions energy: -71.428 where: short stacking energy: -46.566 Base-Backbone interact. energy: 0.024 local terms energy: -75.480134 where: bonds (distance) C4'-P energy: -17.590 bonds (distance) P-C4' energy: -20.365 flat angles C4'-P-C4' energy: -18.313 flat angles P-C4'-P energy: -9.060 tors. eta vs tors. theta energy: -10.152 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: 171 Temperature: 1.350000 Total energy: -130.148236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.148236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.363278 (E_RNA) where: Base-Base interactions energy: -55.060 where: short stacking energy: -28.266 Base-Backbone interact. energy: -0.028 local terms energy: -75.275197 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -22.601 flat angles C4'-P-C4' energy: -14.873 flat angles P-C4'-P energy: -10.642 tors. eta vs tors. theta energy: -5.834 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: 8 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -237.012907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.012907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.015161 (E_RNA) where: Base-Base interactions energy: -129.792 where: short stacking energy: -87.423 Base-Backbone interact. energy: -0.006 local terms energy: -107.217655 where: bonds (distance) C4'-P energy: -20.410 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -22.351 flat angles P-C4'-P energy: -17.571 tors. eta vs tors. theta energy: -23.269 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: 6 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -231.268544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.268544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.320575 (E_RNA) where: Base-Base interactions energy: -128.602 where: short stacking energy: -84.500 Base-Backbone interact. energy: -0.484 local terms energy: -102.234527 where: bonds (distance) C4'-P energy: -22.672 bonds (distance) P-C4' energy: -18.603 flat angles C4'-P-C4' energy: -23.232 flat angles P-C4'-P energy: -13.361 tors. eta vs tors. theta energy: -24.367 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: 172 Temperature: 1.000000 Total energy: -207.564704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.564704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.592601 (E_RNA) where: Base-Base interactions energy: -106.511 where: short stacking energy: -64.989 Base-Backbone interact. energy: -0.105 local terms energy: -100.976657 where: bonds (distance) C4'-P energy: -20.127 bonds (distance) P-C4' energy: -20.624 flat angles C4'-P-C4' energy: -25.566 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -16.952 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: 9 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -191.889408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.889408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.913779 (E_RNA) where: Base-Base interactions energy: -100.702 where: short stacking energy: -63.971 Base-Backbone interact. energy: -0.300 local terms energy: -90.912203 where: bonds (distance) C4'-P energy: -24.168 bonds (distance) P-C4' energy: -19.437 flat angles C4'-P-C4' energy: -19.818 flat angles P-C4'-P energy: -16.426 tors. eta vs tors. theta energy: -11.063 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: 1 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -167.056582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.056582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.056582 (E_RNA) where: Base-Base interactions energy: -83.765 where: short stacking energy: -54.650 Base-Backbone interact. energy: -0.066 local terms energy: -83.225159 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -18.803 flat angles C4'-P-C4' energy: -17.527 flat angles P-C4'-P energy: -13.696 tors. eta vs tors. theta energy: -10.534 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: 6, replica: 10 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -176.958103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.958103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.572835 (E_RNA) where: Base-Base interactions energy: -103.127 where: short stacking energy: -58.076 Base-Backbone interact. energy: -0.104 local terms energy: -74.341617 where: bonds (distance) C4'-P energy: -17.196 bonds (distance) P-C4' energy: -11.302 flat angles C4'-P-C4' energy: -18.107 flat angles P-C4'-P energy: -15.495 tors. eta vs tors. theta energy: -12.242 Dist. restrs. and SS energy: 0.615 (S_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: 172 Temperature: 1.200000 Total energy: -172.910944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.910944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.910944 (E_RNA) where: Base-Base interactions energy: -86.941 where: short stacking energy: -59.367 Base-Backbone interact. energy: -0.431 local terms energy: -85.539549 where: bonds (distance) C4'-P energy: -17.366 bonds (distance) P-C4' energy: -20.523 flat angles C4'-P-C4' energy: -20.833 flat angles P-C4'-P energy: -8.705 tors. eta vs tors. theta energy: -18.112 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: 8, replica: 2 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -136.275751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.275751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.302455 (E_RNA) where: Base-Base interactions energy: -68.240 where: short stacking energy: -42.601 Base-Backbone interact. energy: -0.168 local terms energy: -67.894905 where: bonds (distance) C4'-P energy: -16.301 bonds (distance) P-C4' energy: -22.224 flat angles C4'-P-C4' energy: -18.742 flat angles P-C4'-P energy: -8.904 tors. eta vs tors. theta energy: -1.724 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: 3 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -140.730561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.730561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.730561 (E_RNA) where: Base-Base interactions energy: -69.966 where: short stacking energy: -43.499 Base-Backbone interact. energy: 0.252 local terms energy: -71.016207 where: bonds (distance) C4'-P energy: -20.093 bonds (distance) P-C4' energy: -17.885 flat angles C4'-P-C4' energy: -18.180 flat angles P-C4'-P energy: -4.154 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: 10, replica: 7 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -143.365306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.365306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.388264 (E_RNA) where: Base-Base interactions energy: -63.748 where: short stacking energy: -39.831 Base-Backbone interact. energy: -0.019 local terms energy: -79.620768 where: bonds (distance) C4'-P energy: -19.155 bonds (distance) P-C4' energy: -17.614 flat angles C4'-P-C4' energy: -17.527 flat angles P-C4'-P energy: -12.612 tors. eta vs tors. theta energy: -12.714 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: 8 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -223.439299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.439299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.459742 (E_RNA) where: Base-Base interactions energy: -116.408 where: short stacking energy: -77.695 Base-Backbone interact. energy: -0.147 local terms energy: -106.905215 where: bonds (distance) C4'-P energy: -18.661 bonds (distance) P-C4' energy: -25.989 flat angles C4'-P-C4' energy: -23.879 flat angles P-C4'-P energy: -14.149 tors. eta vs tors. theta energy: -24.227 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: 6 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -220.655667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.655667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.761044 (E_RNA) where: Base-Base interactions energy: -126.586 where: short stacking energy: -85.696 Base-Backbone interact. energy: -0.146 local terms energy: -94.028997 where: bonds (distance) C4'-P energy: -18.312 bonds (distance) P-C4' energy: -19.287 flat angles C4'-P-C4' energy: -20.273 flat angles P-C4'-P energy: -13.169 tors. eta vs tors. theta energy: -22.988 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: 5 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -215.900540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.900540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.016837 (E_RNA) where: Base-Base interactions energy: -117.180 where: short stacking energy: -74.738 Base-Backbone interact. energy: -0.004 local terms energy: -98.832332 where: bonds (distance) C4'-P energy: -21.125 bonds (distance) P-C4' energy: -22.880 flat angles C4'-P-C4' energy: -21.406 flat angles P-C4'-P energy: -11.855 tors. eta vs tors. theta energy: -21.567 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: 4, replica: 1 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -195.063716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.063716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.063716 (E_RNA) where: Base-Base interactions energy: -106.840 where: short stacking energy: -70.931 Base-Backbone interact. energy: 0.805 local terms energy: -89.028560 where: bonds (distance) C4'-P energy: -19.171 bonds (distance) P-C4' energy: -23.469 flat angles C4'-P-C4' energy: -18.735 flat angles P-C4'-P energy: -12.847 tors. eta vs tors. theta energy: -14.807 Dist. restrs. and SS energy: 0.000 (S_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: 173 Temperature: 1.100000 Total energy: -190.561603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.561603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.589386 (E_RNA) where: Base-Base interactions energy: -104.305 where: short stacking energy: -61.345 Base-Backbone interact. energy: -0.141 local terms energy: -86.143362 where: bonds (distance) C4'-P energy: -19.965 bonds (distance) P-C4' energy: -21.549 flat angles C4'-P-C4' energy: -21.292 flat angles P-C4'-P energy: -6.057 tors. eta vs tors. theta energy: -17.280 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: 10 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -170.135505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.135505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.173292 (E_RNA) where: Base-Base interactions energy: -96.346 where: short stacking energy: -57.526 Base-Backbone interact. energy: -0.253 local terms energy: -73.574799 where: bonds (distance) C4'-P energy: -18.637 bonds (distance) P-C4' energy: -17.255 flat angles C4'-P-C4' energy: -18.995 flat angles P-C4'-P energy: -4.214 tors. eta vs tors. theta energy: -14.475 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: 7, replica: 4 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -179.597360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.597360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.597360 (E_RNA) where: Base-Base interactions energy: -93.731 where: short stacking energy: -62.476 Base-Backbone interact. energy: -0.100 local terms energy: -85.765639 where: bonds (distance) C4'-P energy: -14.183 bonds (distance) P-C4' energy: -24.030 flat angles C4'-P-C4' energy: -19.804 flat angles P-C4'-P energy: -7.812 tors. eta vs tors. theta energy: -19.937 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: 8, replica: 2 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -164.847721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.847721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.961880 (E_RNA) where: Base-Base interactions energy: -85.437 where: short stacking energy: -57.174 Base-Backbone interact. energy: -0.132 local terms energy: -79.392029 where: bonds (distance) C4'-P energy: -14.435 bonds (distance) P-C4' energy: -22.338 flat angles C4'-P-C4' energy: -18.342 flat angles P-C4'-P energy: -12.859 tors. eta vs tors. theta energy: -11.418 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: 9, replica: 3 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -150.527082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.527082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.531087 (E_RNA) where: Base-Base interactions energy: -83.884 where: short stacking energy: -48.039 Base-Backbone interact. energy: -0.274 local terms energy: -66.373109 where: bonds (distance) C4'-P energy: -12.640 bonds (distance) P-C4' energy: -15.662 flat angles C4'-P-C4' energy: -19.111 flat angles P-C4'-P energy: -12.375 tors. eta vs tors. theta energy: -6.585 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: 7 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -146.152688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.152688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.162232 (E_RNA) where: Base-Base interactions energy: -74.319 where: short stacking energy: -52.112 Base-Backbone interact. energy: -0.738 local terms energy: -71.104590 where: bonds (distance) C4'-P energy: -15.261 bonds (distance) P-C4' energy: -22.881 flat angles C4'-P-C4' energy: -16.562 flat angles P-C4'-P energy: -10.262 tors. eta vs tors. theta energy: -6.139 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: 6 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -246.236757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.236757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.236757 (E_RNA) where: Base-Base interactions energy: -134.373 where: short stacking energy: -91.966 Base-Backbone interact. energy: 0.460 local terms energy: -112.324157 where: bonds (distance) C4'-P energy: -22.768 bonds (distance) P-C4' energy: -21.323 flat angles C4'-P-C4' energy: -24.009 flat angles P-C4'-P energy: -16.097 tors. eta vs tors. theta energy: -28.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -221.593602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.593602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.593602 (E_RNA) where: Base-Base interactions energy: -120.819 where: short stacking energy: -71.046 Base-Backbone interact. energy: -0.210 local terms energy: -100.564954 where: bonds (distance) C4'-P energy: -17.486 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -23.390 flat angles P-C4'-P energy: -12.060 tors. eta vs tors. theta energy: -22.077 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: 3, replica: 5 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -198.727851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.727851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.930897 (E_RNA) where: Base-Base interactions energy: -105.858 where: short stacking energy: -64.548 Base-Backbone interact. energy: -0.058 local terms energy: -93.014739 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -20.498 flat angles C4'-P-C4' energy: -20.238 flat angles P-C4'-P energy: -13.359 tors. eta vs tors. theta energy: -16.370 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: 1 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -180.557132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.557132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.557132 (E_RNA) where: Base-Base interactions energy: -88.225 where: short stacking energy: -56.920 Base-Backbone interact. energy: -1.971 local terms energy: -90.360485 where: bonds (distance) C4'-P energy: -19.875 bonds (distance) P-C4' energy: -23.450 flat angles C4'-P-C4' energy: -21.770 flat angles P-C4'-P energy: -13.577 tors. eta vs tors. theta energy: -11.689 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: 5, replica: 9 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -196.387631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.387631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.411056 (E_RNA) where: Base-Base interactions energy: -105.945 where: short stacking energy: -70.377 Base-Backbone interact. energy: -0.232 local terms energy: -90.234273 where: bonds (distance) C4'-P energy: -20.032 bonds (distance) P-C4' energy: -17.509 flat angles C4'-P-C4' energy: -17.207 flat angles P-C4'-P energy: -17.712 tors. eta vs tors. theta energy: -17.775 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: 10 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -178.909801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.909801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.909801 (E_RNA) where: Base-Base interactions energy: -96.891 where: short stacking energy: -47.981 Base-Backbone interact. energy: -0.654 local terms energy: -81.364456 where: bonds (distance) C4'-P energy: -18.538 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -22.323 flat angles P-C4'-P energy: -10.114 tors. eta vs tors. theta energy: -6.477 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: 7, replica: 2 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -165.518945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.518945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.569259 (E_RNA) where: Base-Base interactions energy: -92.916 where: short stacking energy: -52.764 Base-Backbone interact. energy: -0.175 local terms energy: -72.478543 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -17.092 flat angles C4'-P-C4' energy: -17.602 flat angles P-C4'-P energy: -10.803 tors. eta vs tors. theta energy: -6.473 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: 174 Temperature: 1.250000 Total energy: -143.136827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.136827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.216902 (E_RNA) where: Base-Base interactions energy: -78.183 where: short stacking energy: -41.707 Base-Backbone interact. energy: -1.069 local terms energy: -63.965249 where: bonds (distance) C4'-P energy: -14.745 bonds (distance) P-C4' energy: -21.136 flat angles C4'-P-C4' energy: -13.966 flat angles P-C4'-P energy: -12.806 tors. eta vs tors. theta energy: -1.311 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: 7 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -150.791973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.791973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.849934 (E_RNA) where: Base-Base interactions energy: -78.029 where: short stacking energy: -47.672 Base-Backbone interact. energy: -0.270 local terms energy: -72.551379 where: bonds (distance) C4'-P energy: -18.268 bonds (distance) P-C4' energy: -19.915 flat angles C4'-P-C4' energy: -14.344 flat angles P-C4'-P energy: -11.160 tors. eta vs tors. theta energy: -8.863 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: 3 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -136.308625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.308625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.346595 (E_RNA) where: Base-Base interactions energy: -67.592 where: short stacking energy: -39.550 Base-Backbone interact. energy: -0.302 local terms energy: -68.452796 where: bonds (distance) C4'-P energy: -17.895 bonds (distance) P-C4' energy: -18.306 flat angles C4'-P-C4' energy: -19.563 flat angles P-C4'-P energy: -9.185 tors. eta vs tors. theta energy: -3.504 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: 6 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -233.276845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.276845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.446649 (E_RNA) where: Base-Base interactions energy: -134.088 where: short stacking energy: -79.292 Base-Backbone interact. energy: -0.206 local terms energy: -99.153269 where: bonds (distance) C4'-P energy: -22.466 bonds (distance) P-C4' energy: -17.209 flat angles C4'-P-C4' energy: -19.290 flat angles P-C4'-P energy: -17.003 tors. eta vs tors. theta energy: -23.185 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: 8 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -214.122465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.122465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.134556 (E_RNA) where: Base-Base interactions energy: -112.434 where: short stacking energy: -76.069 Base-Backbone interact. energy: -0.150 local terms energy: -101.550576 where: bonds (distance) C4'-P energy: -16.720 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -23.419 flat angles P-C4'-P energy: -14.450 tors. eta vs tors. theta energy: -22.532 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: 5 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -201.463081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.463081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.492871 (E_RNA) where: Base-Base interactions energy: -108.454 where: short stacking energy: -70.976 Base-Backbone interact. energy: -0.103 local terms energy: -92.935868 where: bonds (distance) C4'-P energy: -18.644 bonds (distance) P-C4' energy: -19.579 flat angles C4'-P-C4' energy: -22.594 flat angles P-C4'-P energy: -12.078 tors. eta vs tors. theta energy: -20.040 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: 175 Temperature: 1.050000 Total energy: -199.394156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.394156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.394156 (E_RNA) where: Base-Base interactions energy: -111.554 where: short stacking energy: -67.202 Base-Backbone interact. energy: -0.254 local terms energy: -87.585444 where: bonds (distance) C4'-P energy: -16.478 bonds (distance) P-C4' energy: -21.580 flat angles C4'-P-C4' energy: -18.029 flat angles P-C4'-P energy: -13.787 tors. eta vs tors. theta energy: -17.711 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: 5, replica: 1 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -179.576990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.576990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.576990 (E_RNA) where: Base-Base interactions energy: -95.488 where: short stacking energy: -65.602 Base-Backbone interact. energy: -0.219 local terms energy: -83.870147 where: bonds (distance) C4'-P energy: -22.631 bonds (distance) P-C4' energy: -19.909 flat angles C4'-P-C4' energy: -19.497 flat angles P-C4'-P energy: -9.910 tors. eta vs tors. theta energy: -11.923 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: 175 Temperature: 1.150000 Total energy: -173.107751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.107751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.291483 (E_RNA) where: Base-Base interactions energy: -94.112 where: short stacking energy: -52.425 Base-Backbone interact. energy: 0.939 local terms energy: -80.118840 where: bonds (distance) C4'-P energy: -16.794 bonds (distance) P-C4' energy: -21.491 flat angles C4'-P-C4' energy: -23.842 flat angles P-C4'-P energy: -6.429 tors. eta vs tors. theta energy: -11.562 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: 7, replica: 10 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -165.936417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.936417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.985691 (E_RNA) where: Base-Base interactions energy: -91.203 where: short stacking energy: -59.780 Base-Backbone interact. energy: 0.323 local terms energy: -75.106352 where: bonds (distance) C4'-P energy: -10.479 bonds (distance) P-C4' energy: -20.647 flat angles C4'-P-C4' energy: -17.790 flat angles P-C4'-P energy: -13.134 tors. eta vs tors. theta energy: -13.057 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: 7 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -150.963961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.963961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.963961 (E_RNA) where: Base-Base interactions energy: -76.522 where: short stacking energy: -45.429 Base-Backbone interact. energy: -0.300 local terms energy: -74.142204 where: bonds (distance) C4'-P energy: -17.813 bonds (distance) P-C4' energy: -19.087 flat angles C4'-P-C4' energy: -16.217 flat angles P-C4'-P energy: -14.426 tors. eta vs tors. theta energy: -6.600 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: 9, replica: 4 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -147.875063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.875063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.040297 (E_RNA) where: Base-Base interactions energy: -76.880 where: short stacking energy: -51.385 Base-Backbone interact. energy: -0.247 local terms energy: -70.912590 where: bonds (distance) C4'-P energy: -19.436 bonds (distance) P-C4' energy: -19.252 flat angles C4'-P-C4' energy: -14.352 flat angles P-C4'-P energy: -7.895 tors. eta vs tors. theta energy: -9.977 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: 3 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -146.595952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.595952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.595952 (E_RNA) where: Base-Base interactions energy: -79.733 where: short stacking energy: -41.957 Base-Backbone interact. energy: -0.733 local terms energy: -66.129814 where: bonds (distance) C4'-P energy: -10.626 bonds (distance) P-C4' energy: -16.356 flat angles C4'-P-C4' energy: -20.757 flat angles P-C4'-P energy: -13.241 tors. eta vs tors. theta energy: -5.150 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: 1, replica: 6 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -232.185736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.185736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.294021 (E_RNA) where: Base-Base interactions energy: -132.064 where: short stacking energy: -80.777 Base-Backbone interact. energy: -0.179 local terms energy: -100.050490 where: bonds (distance) C4'-P energy: -22.763 bonds (distance) P-C4' energy: -19.720 flat angles C4'-P-C4' energy: -17.980 flat angles P-C4'-P energy: -15.901 tors. eta vs tors. theta energy: -23.685 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: 2, replica: 8 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -231.501955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.501955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.501955 (E_RNA) where: Base-Base interactions energy: -127.585 where: short stacking energy: -81.572 Base-Backbone interact. energy: 0.274 local terms energy: -104.190912 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -21.864 flat angles C4'-P-C4' energy: -23.394 flat angles P-C4'-P energy: -9.766 tors. eta vs tors. theta energy: -26.244 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: 3, replica: 9 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -221.848708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.848708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.848708 (E_RNA) where: Base-Base interactions energy: -119.862 where: short stacking energy: -79.966 Base-Backbone interact. energy: -0.223 local terms energy: -101.763167 where: bonds (distance) C4'-P energy: -21.257 bonds (distance) P-C4' energy: -23.007 flat angles C4'-P-C4' energy: -23.403 flat angles P-C4'-P energy: -12.792 tors. eta vs tors. theta energy: -21.304 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: 4, replica: 5 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -196.493110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.493110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.517060 (E_RNA) where: Base-Base interactions energy: -102.395 where: short stacking energy: -73.265 Base-Backbone interact. energy: -0.215 local terms energy: -93.907557 where: bonds (distance) C4'-P energy: -19.535 bonds (distance) P-C4' energy: -23.848 flat angles C4'-P-C4' energy: -21.204 flat angles P-C4'-P energy: -9.174 tors. eta vs tors. theta energy: -20.147 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: 2 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -189.552541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.552541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.552541 (E_RNA) where: Base-Base interactions energy: -107.651 where: short stacking energy: -69.985 Base-Backbone interact. energy: -0.063 local terms energy: -81.839245 where: bonds (distance) C4'-P energy: -18.110 bonds (distance) P-C4' energy: -18.009 flat angles C4'-P-C4' energy: -19.368 flat angles P-C4'-P energy: -11.385 tors. eta vs tors. theta energy: -14.966 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: 1 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -164.118713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.118713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.133407 (E_RNA) where: Base-Base interactions energy: -93.280 where: short stacking energy: -51.984 Base-Backbone interact. energy: -0.277 local terms energy: -70.576203 where: bonds (distance) C4'-P energy: -19.924 bonds (distance) P-C4' energy: -15.272 flat angles C4'-P-C4' energy: -19.079 flat angles P-C4'-P energy: -10.912 tors. eta vs tors. theta energy: -5.389 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: 7 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -158.096185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.096185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.377385 (E_RNA) where: Base-Base interactions energy: -93.531 where: short stacking energy: -61.567 Base-Backbone interact. energy: -1.363 local terms energy: -63.483978 where: bonds (distance) C4'-P energy: -18.593 bonds (distance) P-C4' energy: -16.127 flat angles C4'-P-C4' energy: -16.118 flat angles P-C4'-P energy: -1.939 tors. eta vs tors. theta energy: -10.707 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: 10 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -167.059800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.059800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.117454 (E_RNA) where: Base-Base interactions energy: -79.561 where: short stacking energy: -44.369 Base-Backbone interact. energy: -0.221 local terms energy: -87.335858 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -21.108 flat angles C4'-P-C4' energy: -18.980 flat angles P-C4'-P energy: -13.744 tors. eta vs tors. theta energy: -12.110 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: 3 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -140.636157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.636157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.656295 (E_RNA) where: Base-Base interactions energy: -78.509 where: short stacking energy: -46.683 Base-Backbone interact. energy: -0.257 local terms energy: -61.890944 where: bonds (distance) C4'-P energy: -12.330 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -15.399 flat angles P-C4'-P energy: -7.951 tors. eta vs tors. theta energy: -5.412 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: 4 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -148.753681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.753681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.753681 (E_RNA) where: Base-Base interactions energy: -83.436 where: short stacking energy: -47.253 Base-Backbone interact. energy: 0.018 local terms energy: -65.335801 where: bonds (distance) C4'-P energy: -13.458 bonds (distance) P-C4' energy: -13.430 flat angles C4'-P-C4' energy: -19.706 flat angles P-C4'-P energy: -4.703 tors. eta vs tors. theta energy: -14.039 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: 1, replica: 6 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -239.032734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.032734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.079654 (E_RNA) where: Base-Base interactions energy: -133.416 where: short stacking energy: -89.752 Base-Backbone interact. energy: 1.755 local terms energy: -107.418780 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -23.276 flat angles C4'-P-C4' energy: -20.220 flat angles P-C4'-P energy: -14.734 tors. eta vs tors. theta energy: -26.859 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: 9 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -231.915346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.915346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.915346 (E_RNA) where: Base-Base interactions energy: -134.779 where: short stacking energy: -94.013 Base-Backbone interact. energy: -0.017 local terms energy: -97.118677 where: bonds (distance) C4'-P energy: -19.520 bonds (distance) P-C4' energy: -20.638 flat angles C4'-P-C4' energy: -24.002 flat angles P-C4'-P energy: -8.766 tors. eta vs tors. theta energy: -24.193 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: 3, replica: 8 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -214.099733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.099733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.099733 (E_RNA) where: Base-Base interactions energy: -118.980 where: short stacking energy: -69.537 Base-Backbone interact. energy: -0.108 local terms energy: -95.011989 where: bonds (distance) C4'-P energy: -14.253 bonds (distance) P-C4' energy: -22.997 flat angles C4'-P-C4' energy: -23.327 flat angles P-C4'-P energy: -14.992 tors. eta vs tors. theta energy: -19.443 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: 4, replica: 5 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -203.523305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.523305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.101727 (E_RNA) where: Base-Base interactions energy: -109.935 where: short stacking energy: -58.461 Base-Backbone interact. energy: -0.234 local terms energy: -93.933243 where: bonds (distance) C4'-P energy: -22.420 bonds (distance) P-C4' energy: -18.774 flat angles C4'-P-C4' energy: -21.942 flat angles P-C4'-P energy: -15.326 tors. eta vs tors. theta energy: -15.471 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -174.245606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.245606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.439812 (E_RNA) where: Base-Base interactions energy: -96.959 where: short stacking energy: -54.607 Base-Backbone interact. energy: -0.284 local terms energy: -77.196927 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -14.596 flat angles C4'-P-C4' energy: -18.059 flat angles P-C4'-P energy: -10.881 tors. eta vs tors. theta energy: -12.072 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: 6, replica: 7 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -158.686594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.686594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.686594 (E_RNA) where: Base-Base interactions energy: -82.193 where: short stacking energy: -53.050 Base-Backbone interact. energy: -0.765 local terms energy: -75.728619 where: bonds (distance) C4'-P energy: -19.568 bonds (distance) P-C4' energy: -22.457 flat angles C4'-P-C4' energy: -19.013 flat angles P-C4'-P energy: -11.115 tors. eta vs tors. theta energy: -3.575 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: 7, replica: 1 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -157.672946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.672946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.672946 (E_RNA) where: Base-Base interactions energy: -85.129 where: short stacking energy: -43.246 Base-Backbone interact. energy: -1.004 local terms energy: -71.539342 where: bonds (distance) C4'-P energy: -20.414 bonds (distance) P-C4' energy: -20.268 flat angles C4'-P-C4' energy: -18.503 flat angles P-C4'-P energy: -8.708 tors. eta vs tors. theta energy: -3.647 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: 8, replica: 3 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -158.861398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.861398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.861398 (E_RNA) where: Base-Base interactions energy: -82.338 where: short stacking energy: -55.040 Base-Backbone interact. energy: -0.116 local terms energy: -76.407903 where: bonds (distance) C4'-P energy: -14.145 bonds (distance) P-C4' energy: -18.211 flat angles C4'-P-C4' energy: -20.623 flat angles P-C4'-P energy: -13.283 tors. eta vs tors. theta energy: -10.147 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: 9, replica: 10 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -157.954077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.954077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.401549 (E_RNA) where: Base-Base interactions energy: -78.550 where: short stacking energy: -53.412 Base-Backbone interact. energy: -0.146 local terms energy: -79.705977 where: bonds (distance) C4'-P energy: -18.002 bonds (distance) P-C4' energy: -19.472 flat angles C4'-P-C4' energy: -18.362 flat angles P-C4'-P energy: -7.115 tors. eta vs tors. theta energy: -16.755 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -137.000959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.000959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.157275 (E_RNA) where: Base-Base interactions energy: -75.361 where: short stacking energy: -38.204 Base-Backbone interact. energy: -0.915 local terms energy: -60.881666 where: bonds (distance) C4'-P energy: -14.681 bonds (distance) P-C4' energy: -19.876 flat angles C4'-P-C4' energy: -10.094 flat angles P-C4'-P energy: -7.018 tors. eta vs tors. theta energy: -9.212 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: 1, replica: 6 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -233.238403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.238403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.294670 (E_RNA) where: Base-Base interactions energy: -130.981 where: short stacking energy: -90.650 Base-Backbone interact. energy: -0.048 local terms energy: -102.265852 where: bonds (distance) C4'-P energy: -19.075 bonds (distance) P-C4' energy: -22.094 flat angles C4'-P-C4' energy: -19.581 flat angles P-C4'-P energy: -15.510 tors. eta vs tors. theta energy: -26.005 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: 9 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -210.638386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.638386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.638386 (E_RNA) where: Base-Base interactions energy: -116.999 where: short stacking energy: -74.736 Base-Backbone interact. energy: -0.035 local terms energy: -93.604707 where: bonds (distance) C4'-P energy: -19.352 bonds (distance) P-C4' energy: -21.806 flat angles C4'-P-C4' energy: -20.964 flat angles P-C4'-P energy: -14.563 tors. eta vs tors. theta energy: -16.919 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: 3, replica: 5 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -198.876072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.876072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.983596 (E_RNA) where: Base-Base interactions energy: -115.374 where: short stacking energy: -72.116 Base-Backbone interact. energy: -0.053 local terms energy: -83.555724 where: bonds (distance) C4'-P energy: -19.316 bonds (distance) P-C4' energy: -22.594 flat angles C4'-P-C4' energy: -19.050 flat angles P-C4'-P energy: -7.942 tors. eta vs tors. theta energy: -14.653 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: 4, replica: 8 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -204.724848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.724848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.724848 (E_RNA) where: Base-Base interactions energy: -114.549 where: short stacking energy: -71.885 Base-Backbone interact. energy: -0.129 local terms energy: -90.047201 where: bonds (distance) C4'-P energy: -16.337 bonds (distance) P-C4' energy: -19.642 flat angles C4'-P-C4' energy: -19.569 flat angles P-C4'-P energy: -16.816 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: 5, replica: 2 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -153.526954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.526954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.526954 (E_RNA) where: Base-Base interactions energy: -72.722 where: short stacking energy: -39.722 Base-Backbone interact. energy: -0.795 local terms energy: -80.009908 where: bonds (distance) C4'-P energy: -23.749 bonds (distance) P-C4' energy: -21.256 flat angles C4'-P-C4' energy: -19.424 flat angles P-C4'-P energy: -10.133 tors. eta vs tors. theta energy: -5.448 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: 7 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -170.766378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.766378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.774778 (E_RNA) where: Base-Base interactions energy: -93.477 where: short stacking energy: -50.708 Base-Backbone interact. energy: -0.565 local terms energy: -76.733228 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -17.343 flat angles C4'-P-C4' energy: -14.720 flat angles P-C4'-P energy: -13.986 tors. eta vs tors. theta energy: -10.391 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: 3 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -171.772937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.772937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.772937 (E_RNA) where: Base-Base interactions energy: -94.977 where: short stacking energy: -56.057 Base-Backbone interact. energy: -0.052 local terms energy: -76.744046 where: bonds (distance) C4'-P energy: -15.098 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -14.580 flat angles P-C4'-P energy: -12.673 tors. eta vs tors. theta energy: -10.953 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: 8, replica: 1 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -156.170408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.170408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.459462 (E_RNA) where: Base-Base interactions energy: -85.897 where: short stacking energy: -46.942 Base-Backbone interact. energy: -0.151 local terms energy: -70.411464 where: bonds (distance) C4'-P energy: -16.772 bonds (distance) P-C4' energy: -20.211 flat angles C4'-P-C4' energy: -11.685 flat angles P-C4'-P energy: -10.129 tors. eta vs tors. theta energy: -11.614 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: 9, replica: 10 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -167.021941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.021941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.026389 (E_RNA) where: Base-Base interactions energy: -95.530 where: short stacking energy: -62.520 Base-Backbone interact. energy: 0.176 local terms energy: -71.672785 where: bonds (distance) C4'-P energy: -16.017 bonds (distance) P-C4' energy: -13.579 flat angles C4'-P-C4' energy: -22.881 flat angles P-C4'-P energy: -8.982 tors. eta vs tors. theta energy: -10.215 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: 178 Temperature: 1.350000 Total energy: -141.164312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.164312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.169398 (E_RNA) where: Base-Base interactions energy: -76.529 where: short stacking energy: -40.008 Base-Backbone interact. energy: -0.289 local terms energy: -64.351556 where: bonds (distance) C4'-P energy: -17.847 bonds (distance) P-C4' energy: -19.055 flat angles C4'-P-C4' energy: -15.916 flat angles P-C4'-P energy: -4.421 tors. eta vs tors. theta energy: -7.112 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: 179 Temperature: 0.900000 Total energy: -241.676517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.676517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.694088 (E_RNA) where: Base-Base interactions energy: -127.568 where: short stacking energy: -87.387 Base-Backbone interact. energy: -0.034 local terms energy: -114.091961 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -22.788 flat angles C4'-P-C4' energy: -23.668 flat angles P-C4'-P energy: -16.867 tors. eta vs tors. theta energy: -29.062 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: 179 Temperature: 0.950000 Total energy: -209.786786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.786786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.903953 (E_RNA) where: Base-Base interactions energy: -118.109 where: short stacking energy: -77.924 Base-Backbone interact. energy: -0.146 local terms energy: -91.648797 where: bonds (distance) C4'-P energy: -22.237 bonds (distance) P-C4' energy: -19.651 flat angles C4'-P-C4' energy: -15.103 flat angles P-C4'-P energy: -14.144 tors. eta vs tors. theta energy: -20.514 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: 9 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -206.547312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.547312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.624810 (E_RNA) where: Base-Base interactions energy: -120.594 where: short stacking energy: -78.731 Base-Backbone interact. energy: -0.084 local terms energy: -85.946607 where: bonds (distance) C4'-P energy: -18.723 bonds (distance) P-C4' energy: -20.803 flat angles C4'-P-C4' energy: -19.187 flat angles P-C4'-P energy: -10.522 tors. eta vs tors. theta energy: -16.712 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: 4, replica: 8 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -211.033415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.033415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.048259 (E_RNA) where: Base-Base interactions energy: -112.705 where: short stacking energy: -72.454 Base-Backbone interact. energy: -0.424 local terms energy: -97.919851 where: bonds (distance) C4'-P energy: -19.907 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -19.225 flat angles P-C4'-P energy: -12.343 tors. eta vs tors. theta energy: -21.018 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: 2 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -191.334436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.334436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.334436 (E_RNA) where: Base-Base interactions energy: -110.249 where: short stacking energy: -66.282 Base-Backbone interact. energy: -0.015 local terms energy: -81.070836 where: bonds (distance) C4'-P energy: -19.725 bonds (distance) P-C4' energy: -15.437 flat angles C4'-P-C4' energy: -22.765 flat angles P-C4'-P energy: -6.435 tors. eta vs tors. theta energy: -16.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -173.305088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.305088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.486926 (E_RNA) where: Base-Base interactions energy: -100.372 where: short stacking energy: -56.732 Base-Backbone interact. energy: -0.291 local terms energy: -72.823779 where: bonds (distance) C4'-P energy: -18.686 bonds (distance) P-C4' energy: -17.127 flat angles C4'-P-C4' energy: -17.994 flat angles P-C4'-P energy: -10.607 tors. eta vs tors. theta energy: -8.410 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: 7, replica: 3 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -168.031433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.031433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.105198 (E_RNA) where: Base-Base interactions energy: -93.524 where: short stacking energy: -59.157 Base-Backbone interact. energy: -0.124 local terms energy: -74.457411 where: bonds (distance) C4'-P energy: -18.048 bonds (distance) P-C4' energy: -15.229 flat angles C4'-P-C4' energy: -18.258 flat angles P-C4'-P energy: -15.409 tors. eta vs tors. theta energy: -7.514 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: 1 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -141.959152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.959152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.982931 (E_RNA) where: Base-Base interactions energy: -67.741 where: short stacking energy: -40.340 Base-Backbone interact. energy: -0.060 local terms energy: -74.182307 where: bonds (distance) C4'-P energy: -16.969 bonds (distance) P-C4' energy: -26.017 flat angles C4'-P-C4' energy: -17.499 flat angles P-C4'-P energy: -12.003 tors. eta vs tors. theta energy: -1.694 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: 179 Temperature: 1.300000 Total energy: -136.616482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.616482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.662265 (E_RNA) where: Base-Base interactions energy: -65.645 where: short stacking energy: -37.603 Base-Backbone interact. energy: -0.232 local terms energy: -70.784716 where: bonds (distance) C4'-P energy: -17.623 bonds (distance) P-C4' energy: -16.459 flat angles C4'-P-C4' energy: -21.861 flat angles P-C4'-P energy: -8.437 tors. eta vs tors. theta energy: -6.405 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: 179 Temperature: 1.350000 Total energy: -138.378245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.378245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.699657 (E_RNA) where: Base-Base interactions energy: -73.995 where: short stacking energy: -49.572 Base-Backbone interact. energy: -0.528 local terms energy: -64.176323 where: bonds (distance) C4'-P energy: -14.899 bonds (distance) P-C4' energy: -14.622 flat angles C4'-P-C4' energy: -10.787 flat angles P-C4'-P energy: -9.627 tors. eta vs tors. theta energy: -14.242 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: 1, replica: 5 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -227.737728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.737728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.962829 (E_RNA) where: Base-Base interactions energy: -125.600 where: short stacking energy: -74.314 Base-Backbone interact. energy: -0.032 local terms energy: -102.331004 where: bonds (distance) C4'-P energy: -20.685 bonds (distance) P-C4' energy: -22.175 flat angles C4'-P-C4' energy: -22.297 flat angles P-C4'-P energy: -13.778 tors. eta vs tors. theta energy: -23.396 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -222.724431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.724431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.759708 (E_RNA) where: Base-Base interactions energy: -127.868 where: short stacking energy: -83.688 Base-Backbone interact. energy: -0.203 local terms energy: -94.688298 where: bonds (distance) C4'-P energy: -19.277 bonds (distance) P-C4' energy: -20.462 flat angles C4'-P-C4' energy: -21.395 flat angles P-C4'-P energy: -11.138 tors. eta vs tors. theta energy: -22.417 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: 8 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -216.096419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.096419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.096419 (E_RNA) where: Base-Base interactions energy: -113.237 where: short stacking energy: -83.776 Base-Backbone interact. energy: 0.306 local terms energy: -103.165693 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -16.854 flat angles C4'-P-C4' energy: -21.560 flat angles P-C4'-P energy: -15.075 tors. eta vs tors. theta energy: -26.299 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: 4, replica: 9 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -196.979059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.979059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.015011 (E_RNA) where: Base-Base interactions energy: -108.572 where: short stacking energy: -63.547 Base-Backbone interact. energy: -0.223 local terms energy: -88.220189 where: bonds (distance) C4'-P energy: -18.318 bonds (distance) P-C4' energy: -22.348 flat angles C4'-P-C4' energy: -18.033 flat angles P-C4'-P energy: -13.139 tors. eta vs tors. theta energy: -16.381 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: 2 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -199.826813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.826813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.826813 (E_RNA) where: Base-Base interactions energy: -112.088 where: short stacking energy: -65.994 Base-Backbone interact. energy: -0.187 local terms energy: -87.552170 where: bonds (distance) C4'-P energy: -20.744 bonds (distance) P-C4' energy: -21.292 flat angles C4'-P-C4' energy: -18.407 flat angles P-C4'-P energy: -10.416 tors. eta vs tors. theta energy: -16.693 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: 6, replica: 7 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -193.614470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.614470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.614470 (E_RNA) where: Base-Base interactions energy: -104.975 where: short stacking energy: -64.511 Base-Backbone interact. energy: -0.509 local terms energy: -88.131205 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -22.208 flat angles C4'-P-C4' energy: -20.879 flat angles P-C4'-P energy: -12.890 tors. eta vs tors. theta energy: -10.271 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: 7, replica: 1 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -159.918617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.918617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.045839 (E_RNA) where: Base-Base interactions energy: -77.455 where: short stacking energy: -50.965 Base-Backbone interact. energy: -0.215 local terms energy: -82.376267 where: bonds (distance) C4'-P energy: -17.880 bonds (distance) P-C4' energy: -20.501 flat angles C4'-P-C4' energy: -20.414 flat angles P-C4'-P energy: -13.282 tors. eta vs tors. theta energy: -10.300 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: 3 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -169.183117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.183117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.232568 (E_RNA) where: Base-Base interactions energy: -96.691 where: short stacking energy: -59.901 Base-Backbone interact. energy: 0.126 local terms energy: -72.667434 where: bonds (distance) C4'-P energy: -17.373 bonds (distance) P-C4' energy: -18.449 flat angles C4'-P-C4' energy: -13.395 flat angles P-C4'-P energy: -9.873 tors. eta vs tors. theta energy: -13.578 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: 180 Temperature: 1.300000 Total energy: -133.740047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.740047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.781413 (E_RNA) where: Base-Base interactions energy: -64.850 where: short stacking energy: -33.915 Base-Backbone interact. energy: -0.094 local terms energy: -68.837285 where: bonds (distance) C4'-P energy: -15.153 bonds (distance) P-C4' energy: -19.169 flat angles C4'-P-C4' energy: -19.072 flat angles P-C4'-P energy: -13.581 tors. eta vs tors. theta energy: -1.863 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: 10 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -140.693935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.693935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.708513 (E_RNA) where: Base-Base interactions energy: -77.989 where: short stacking energy: -50.486 Base-Backbone interact. energy: -0.110 local terms energy: -62.609539 where: bonds (distance) C4'-P energy: -19.345 bonds (distance) P-C4' energy: -8.793 flat angles C4'-P-C4' energy: -18.562 flat angles P-C4'-P energy: -7.919 tors. eta vs tors. theta energy: -7.991 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: 181 Temperature: 0.900000 Total energy: -221.098702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.098702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.180311 (E_RNA) where: Base-Base interactions energy: -130.808 where: short stacking energy: -76.827 Base-Backbone interact. energy: -0.085 local terms energy: -90.287439 where: bonds (distance) C4'-P energy: -17.448 bonds (distance) P-C4' energy: -20.651 flat angles C4'-P-C4' energy: -21.861 flat angles P-C4'-P energy: -12.416 tors. eta vs tors. theta energy: -17.912 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: 6 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -228.038652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.038652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.073906 (E_RNA) where: Base-Base interactions energy: -129.962 where: short stacking energy: -86.462 Base-Backbone interact. energy: -0.113 local terms energy: -97.999429 where: bonds (distance) C4'-P energy: -19.854 bonds (distance) P-C4' energy: -19.060 flat angles C4'-P-C4' energy: -21.485 flat angles P-C4'-P energy: -13.087 tors. eta vs tors. theta energy: -24.514 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: 8 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -203.796446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.796446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.854448 (E_RNA) where: Base-Base interactions energy: -108.783 where: short stacking energy: -72.670 Base-Backbone interact. energy: -0.105 local terms energy: -94.966098 where: bonds (distance) C4'-P energy: -21.062 bonds (distance) P-C4' energy: -21.369 flat angles C4'-P-C4' energy: -22.174 flat angles P-C4'-P energy: -12.948 tors. eta vs tors. theta energy: -17.414 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: 181 Temperature: 1.050000 Total energy: -211.502399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.502399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.520531 (E_RNA) where: Base-Base interactions energy: -120.175 where: short stacking energy: -83.171 Base-Backbone interact. energy: -0.099 local terms energy: -91.246730 where: bonds (distance) C4'-P energy: -13.974 bonds (distance) P-C4' energy: -15.853 flat angles C4'-P-C4' energy: -18.640 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: -23.838 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: 2 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -166.207791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.207791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.255144 (E_RNA) where: Base-Base interactions energy: -85.808 where: short stacking energy: -59.026 Base-Backbone interact. energy: -0.150 local terms energy: -80.296994 where: bonds (distance) C4'-P energy: -18.198 bonds (distance) P-C4' energy: -18.323 flat angles C4'-P-C4' energy: -20.281 flat angles P-C4'-P energy: -13.742 tors. eta vs tors. theta energy: -9.753 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: 7 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -178.455538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.455538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.512286 (E_RNA) where: Base-Base interactions energy: -95.556 where: short stacking energy: -63.270 Base-Backbone interact. energy: -0.086 local terms energy: -82.870560 where: bonds (distance) C4'-P energy: -16.866 bonds (distance) P-C4' energy: -21.000 flat angles C4'-P-C4' energy: -13.886 flat angles P-C4'-P energy: -13.027 tors. eta vs tors. theta energy: -18.091 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: 1 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -163.067147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.067147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.093121 (E_RNA) where: Base-Base interactions energy: -86.483 where: short stacking energy: -52.649 Base-Backbone interact. energy: -0.240 local terms energy: -76.370388 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -13.915 flat angles C4'-P-C4' energy: -16.291 flat angles P-C4'-P energy: -9.895 tors. eta vs tors. theta energy: -13.231 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: 4 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -153.421817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.421817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.421817 (E_RNA) where: Base-Base interactions energy: -87.401 where: short stacking energy: -56.599 Base-Backbone interact. energy: -0.414 local terms energy: -65.607271 where: bonds (distance) C4'-P energy: -14.361 bonds (distance) P-C4' energy: -19.410 flat angles C4'-P-C4' energy: -15.963 flat angles P-C4'-P energy: -8.007 tors. eta vs tors. theta energy: -7.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -129.260791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.260791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.282466 (E_RNA) where: Base-Base interactions energy: -69.124 where: short stacking energy: -41.741 Base-Backbone interact. energy: 0.344 local terms energy: -60.502003 where: bonds (distance) C4'-P energy: -17.707 bonds (distance) P-C4' energy: -17.423 flat angles C4'-P-C4' energy: -12.363 flat angles P-C4'-P energy: -8.319 tors. eta vs tors. theta energy: -4.690 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: 181 Temperature: 1.350000 Total energy: -151.356157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.356157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.389358 (E_RNA) where: Base-Base interactions energy: -88.751 where: short stacking energy: -47.417 Base-Backbone interact. energy: -0.239 local terms energy: -62.398962 where: bonds (distance) C4'-P energy: -14.856 bonds (distance) P-C4' energy: -21.486 flat angles C4'-P-C4' energy: -12.691 flat angles P-C4'-P energy: -6.969 tors. eta vs tors. theta energy: -6.396 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: 1, replica: 6 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -240.234655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.234655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.234655 (E_RNA) where: Base-Base interactions energy: -134.565 where: short stacking energy: -92.733 Base-Backbone interact. energy: -0.050 local terms energy: -105.620138 where: bonds (distance) C4'-P energy: -18.796 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -18.704 flat angles P-C4'-P energy: -18.098 tors. eta vs tors. theta energy: -25.937 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: 2, replica: 5 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -220.999706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.999706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.999706 (E_RNA) where: Base-Base interactions energy: -119.056 where: short stacking energy: -76.833 Base-Backbone interact. energy: -0.017 local terms energy: -101.926801 where: bonds (distance) C4'-P energy: -17.951 bonds (distance) P-C4' energy: -20.756 flat angles C4'-P-C4' energy: -24.031 flat angles P-C4'-P energy: -16.208 tors. eta vs tors. theta energy: -22.981 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: 3, replica: 8 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -191.924614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.924614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.924614 (E_RNA) where: Base-Base interactions energy: -105.268 where: short stacking energy: -65.660 Base-Backbone interact. energy: -0.497 local terms energy: -86.159541 where: bonds (distance) C4'-P energy: -19.386 bonds (distance) P-C4' energy: -23.416 flat angles C4'-P-C4' energy: -17.903 flat angles P-C4'-P energy: -14.755 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: 4, replica: 9 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -198.493438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.493438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.493438 (E_RNA) where: Base-Base interactions energy: -106.021 where: short stacking energy: -67.729 Base-Backbone interact. energy: -0.184 local terms energy: -92.288430 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -22.207 flat angles C4'-P-C4' energy: -20.285 flat angles P-C4'-P energy: -17.094 tors. eta vs tors. theta energy: -12.620 Dist. restrs. and SS energy: -0.000 (S_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: 182 Temperature: 1.100000 Total energy: -194.274901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.274901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.318518 (E_RNA) where: Base-Base interactions energy: -110.185 where: short stacking energy: -67.309 Base-Backbone interact. energy: 2.304 local terms energy: -86.437885 where: bonds (distance) C4'-P energy: -20.069 bonds (distance) P-C4' energy: -21.258 flat angles C4'-P-C4' energy: -17.976 flat angles P-C4'-P energy: -7.738 tors. eta vs tors. theta energy: -19.397 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: 2 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -181.751502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.751502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.003820 (E_RNA) where: Base-Base interactions energy: -96.586 where: short stacking energy: -71.167 Base-Backbone interact. energy: -0.286 local terms energy: -85.132082 where: bonds (distance) C4'-P energy: -18.852 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -20.160 flat angles P-C4'-P energy: -12.426 tors. eta vs tors. theta energy: -13.332 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: 4 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -155.207427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.207427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.207427 (E_RNA) where: Base-Base interactions energy: -77.392 where: short stacking energy: -39.631 Base-Backbone interact. energy: -0.323 local terms energy: -77.493123 where: bonds (distance) C4'-P energy: -16.546 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -22.492 flat angles P-C4'-P energy: -12.134 tors. eta vs tors. theta energy: -1.884 Dist. restrs. and SS energy: 0.000 (S_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: -177.492677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.492677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.665126 (E_RNA) where: Base-Base interactions energy: -102.440 where: short stacking energy: -66.018 Base-Backbone interact. energy: -0.289 local terms energy: -74.936376 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -14.015 flat angles C4'-P-C4' energy: -16.060 flat angles P-C4'-P energy: -9.071 tors. eta vs tors. theta energy: -14.467 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: 9, replica: 10 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -145.788967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.788967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.189308 (E_RNA) where: Base-Base interactions energy: -77.934 where: short stacking energy: -42.744 Base-Backbone interact. energy: -0.193 local terms energy: -68.061975 where: bonds (distance) C4'-P energy: -16.715 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -16.678 flat angles P-C4'-P energy: -9.228 tors. eta vs tors. theta energy: -2.592 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -143.504394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.504394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.504394 (E_RNA) where: Base-Base interactions energy: -76.031 where: short stacking energy: -32.582 Base-Backbone interact. energy: -0.538 local terms energy: -66.934798 where: bonds (distance) C4'-P energy: -16.334 bonds (distance) P-C4' energy: -20.213 flat angles C4'-P-C4' energy: -17.278 flat angles P-C4'-P energy: -12.329 tors. eta vs tors. theta energy: -0.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -239.407886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.407886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.426734 (E_RNA) where: Base-Base interactions energy: -131.724 where: short stacking energy: -85.132 Base-Backbone interact. energy: -0.024 local terms energy: -107.678255 where: bonds (distance) C4'-P energy: -23.413 bonds (distance) P-C4' energy: -21.481 flat angles C4'-P-C4' energy: -21.506 flat angles P-C4'-P energy: -16.065 tors. eta vs tors. theta energy: -25.213 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: -205.981559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.981559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.981559 (E_RNA) where: Base-Base interactions energy: -111.880 where: short stacking energy: -78.281 Base-Backbone interact. energy: -0.168 local terms energy: -93.933851 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -19.726 flat angles C4'-P-C4' energy: -21.224 flat angles P-C4'-P energy: -11.587 tors. eta vs tors. theta energy: -17.774 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: 3, replica: 5 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -201.498797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.498797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.525271 (E_RNA) where: Base-Base interactions energy: -107.972 where: short stacking energy: -72.848 Base-Backbone interact. energy: -0.245 local terms energy: -93.307778 where: bonds (distance) C4'-P energy: -15.826 bonds (distance) P-C4' energy: -20.331 flat angles C4'-P-C4' energy: -18.934 flat angles P-C4'-P energy: -18.511 tors. eta vs tors. theta energy: -19.705 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: 183 Temperature: 1.050000 Total energy: -189.090049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.090049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.091632 (E_RNA) where: Base-Base interactions energy: -102.889 where: short stacking energy: -58.589 Base-Backbone interact. energy: -0.311 local terms energy: -85.891716 where: bonds (distance) C4'-P energy: -18.907 bonds (distance) P-C4' energy: -17.064 flat angles C4'-P-C4' energy: -20.852 flat angles P-C4'-P energy: -15.475 tors. eta vs tors. theta energy: -13.593 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: 9 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -202.602344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.602344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.878656 (E_RNA) where: Base-Base interactions energy: -115.980 where: short stacking energy: -68.665 Base-Backbone interact. energy: 0.244 local terms energy: -87.142852 where: bonds (distance) C4'-P energy: -8.685 bonds (distance) P-C4' energy: -25.523 flat angles C4'-P-C4' energy: -24.151 flat angles P-C4'-P energy: -7.104 tors. eta vs tors. theta energy: -21.680 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: 6, replica: 2 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -180.088092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.088092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.119803 (E_RNA) where: Base-Base interactions energy: -95.484 where: short stacking energy: -65.316 Base-Backbone interact. energy: -0.113 local terms energy: -84.523255 where: bonds (distance) C4'-P energy: -20.848 bonds (distance) P-C4' energy: -22.589 flat angles C4'-P-C4' energy: -25.184 flat angles P-C4'-P energy: -7.670 tors. eta vs tors. theta energy: -8.232 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: 4 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -166.694621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.694621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.694621 (E_RNA) where: Base-Base interactions energy: -92.873 where: short stacking energy: -53.141 Base-Backbone interact. energy: -0.062 local terms energy: -73.758751 where: bonds (distance) C4'-P energy: -19.523 bonds (distance) P-C4' energy: -15.849 flat angles C4'-P-C4' energy: -19.025 flat angles P-C4'-P energy: -9.916 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: 8, replica: 10 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -150.981430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.981430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.981430 (E_RNA) where: Base-Base interactions energy: -70.680 where: short stacking energy: -39.303 Base-Backbone interact. energy: -0.155 local terms energy: -80.146812 where: bonds (distance) C4'-P energy: -15.109 bonds (distance) P-C4' energy: -20.875 flat angles C4'-P-C4' energy: -19.862 flat angles P-C4'-P energy: -16.335 tors. eta vs tors. theta energy: -7.966 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: 9, replica: 1 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -147.330716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.330716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.487092 (E_RNA) where: Base-Base interactions energy: -78.665 where: short stacking energy: -46.417 Base-Backbone interact. energy: 1.928 local terms energy: -70.750341 where: bonds (distance) C4'-P energy: -16.637 bonds (distance) P-C4' energy: -20.108 flat angles C4'-P-C4' energy: -16.693 flat angles P-C4'-P energy: -8.375 tors. eta vs tors. theta energy: -8.938 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: 183 Temperature: 1.350000 Total energy: -142.536066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.536066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.563040 (E_RNA) where: Base-Base interactions energy: -76.012 where: short stacking energy: -42.326 Base-Backbone interact. energy: 0.746 local terms energy: -67.297751 where: bonds (distance) C4'-P energy: -14.548 bonds (distance) P-C4' energy: -18.171 flat angles C4'-P-C4' energy: -13.723 flat angles P-C4'-P energy: -14.230 tors. eta vs tors. theta energy: -6.626 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: 1, replica: 6 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -247.456363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.456363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.456363 (E_RNA) where: Base-Base interactions energy: -144.019 where: short stacking energy: -101.967 Base-Backbone interact. energy: -0.000 local terms energy: -103.437205 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -19.984 flat angles C4'-P-C4' energy: -20.204 flat angles P-C4'-P energy: -10.453 tors. eta vs tors. theta energy: -32.015 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: 2, replica: 8 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -216.882293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.882293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.882293 (E_RNA) where: Base-Base interactions energy: -115.645 where: short stacking energy: -71.599 Base-Backbone interact. energy: -0.016 local terms energy: -101.221029 where: bonds (distance) C4'-P energy: -22.838 bonds (distance) P-C4' energy: -17.678 flat angles C4'-P-C4' energy: -21.390 flat angles P-C4'-P energy: -15.546 tors. eta vs tors. theta energy: -23.770 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. 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: -215.471039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.471039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.471039 (E_RNA) where: Base-Base interactions energy: -132.232 where: short stacking energy: -77.836 Base-Backbone interact. energy: -0.010 local terms energy: -83.228752 where: bonds (distance) C4'-P energy: -14.356 bonds (distance) P-C4' energy: -21.334 flat angles C4'-P-C4' energy: -15.424 flat angles P-C4'-P energy: -17.819 tors. eta vs tors. theta energy: -14.296 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: 4, replica: 7 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -202.305986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.305986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.305986 (E_RNA) where: Base-Base interactions energy: -111.279 where: short stacking energy: -68.838 Base-Backbone interact. energy: -0.144 local terms energy: -90.883380 where: bonds (distance) C4'-P energy: -18.965 bonds (distance) P-C4' energy: -24.259 flat angles C4'-P-C4' energy: -16.539 flat angles P-C4'-P energy: -14.117 tors. eta vs tors. theta energy: -17.003 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: 5, replica: 9 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -179.308814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.308814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.408054 (E_RNA) where: Base-Base interactions energy: -96.980 where: short stacking energy: -61.133 Base-Backbone interact. energy: 0.294 local terms energy: -82.722277 where: bonds (distance) C4'-P energy: -18.617 bonds (distance) P-C4' energy: -17.358 flat angles C4'-P-C4' energy: -17.079 flat angles P-C4'-P energy: -11.112 tors. eta vs tors. theta energy: -18.556 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: 2 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -188.209056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.209056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.221505 (E_RNA) where: Base-Base interactions energy: -100.106 where: short stacking energy: -59.406 Base-Backbone interact. energy: -0.015 local terms energy: -88.100610 where: bonds (distance) C4'-P energy: -15.565 bonds (distance) P-C4' energy: -19.044 flat angles C4'-P-C4' energy: -21.004 flat angles P-C4'-P energy: -11.892 tors. eta vs tors. theta energy: -20.596 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: 7, replica: 10 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -166.860232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.860232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.885264 (E_RNA) where: Base-Base interactions energy: -83.683 where: short stacking energy: -55.837 Base-Backbone interact. energy: 0.052 local terms energy: -83.253747 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -17.370 flat angles C4'-P-C4' energy: -19.121 flat angles P-C4'-P energy: -14.273 tors. eta vs tors. theta energy: -12.950 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: 4 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -161.981755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.981755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.126074 (E_RNA) where: Base-Base interactions energy: -76.875 where: short stacking energy: -51.138 Base-Backbone interact. energy: -0.748 local terms energy: -84.502364 where: bonds (distance) C4'-P energy: -18.515 bonds (distance) P-C4' energy: -23.236 flat angles C4'-P-C4' energy: -22.118 flat angles P-C4'-P energy: -8.821 tors. eta vs tors. theta energy: -11.812 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: 9, replica: 1 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -152.057844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.057844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.078995 (E_RNA) where: Base-Base interactions energy: -74.095 where: short stacking energy: -46.021 Base-Backbone interact. energy: -0.104 local terms energy: -77.880473 where: bonds (distance) C4'-P energy: -17.444 bonds (distance) P-C4' energy: -21.316 flat angles C4'-P-C4' energy: -18.968 flat angles P-C4'-P energy: -9.197 tors. eta vs tors. theta energy: -10.956 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: 184 Temperature: 1.350000 Total energy: -141.321690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.321690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.399131 (E_RNA) where: Base-Base interactions energy: -73.062 where: short stacking energy: -45.317 Base-Backbone interact. energy: 0.301 local terms energy: -68.638204 where: bonds (distance) C4'-P energy: -18.049 bonds (distance) P-C4' energy: -15.097 flat angles C4'-P-C4' energy: -17.027 flat angles P-C4'-P energy: -11.559 tors. eta vs tors. theta energy: -6.907 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: 1, replica: 6 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -240.660383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.660383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.660383 (E_RNA) where: Base-Base interactions energy: -132.662 where: short stacking energy: -91.592 Base-Backbone interact. energy: -0.103 local terms energy: -107.895400 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -20.875 flat angles C4'-P-C4' energy: -23.502 flat angles P-C4'-P energy: -14.926 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: 185 Temperature: 0.950000 Total energy: -224.895667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.895667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.916743 (E_RNA) where: Base-Base interactions energy: -126.332 where: short stacking energy: -81.199 Base-Backbone interact. energy: 1.167 local terms energy: -99.751809 where: bonds (distance) C4'-P energy: -19.761 bonds (distance) P-C4' energy: -19.209 flat angles C4'-P-C4' energy: -21.410 flat angles P-C4'-P energy: -15.150 tors. eta vs tors. theta energy: -24.221 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: 5 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -203.634349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.634349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.683718 (E_RNA) where: Base-Base interactions energy: -106.441 where: short stacking energy: -67.693 Base-Backbone interact. energy: -0.049 local terms energy: -97.194226 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -17.428 flat angles P-C4'-P energy: -15.293 tors. eta vs tors. theta energy: -19.508 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: 7 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -184.732167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.732167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.732167 (E_RNA) where: Base-Base interactions energy: -87.576 where: short stacking energy: -51.483 Base-Backbone interact. energy: -0.340 local terms energy: -96.815458 where: bonds (distance) C4'-P energy: -23.588 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -22.467 flat angles P-C4'-P energy: -12.134 tors. eta vs tors. theta energy: -14.464 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: 5, replica: 9 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -176.534531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.534531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.557104 (E_RNA) where: Base-Base interactions energy: -87.059 where: short stacking energy: -54.469 Base-Backbone interact. energy: -0.096 local terms energy: -89.402419 where: bonds (distance) C4'-P energy: -19.269 bonds (distance) P-C4' energy: -23.140 flat angles C4'-P-C4' energy: -22.038 flat angles P-C4'-P energy: -11.145 tors. eta vs tors. theta energy: -13.810 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: 6, replica: 10 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -190.010319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.010319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.010319 (E_RNA) where: Base-Base interactions energy: -104.923 where: short stacking energy: -69.771 Base-Backbone interact. energy: -1.009 local terms energy: -84.077922 where: bonds (distance) C4'-P energy: -17.139 bonds (distance) P-C4' energy: -20.379 flat angles C4'-P-C4' energy: -22.216 flat angles P-C4'-P energy: -6.085 tors. eta vs tors. theta energy: -18.259 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: 7, replica: 2 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -175.955074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.955074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.974285 (E_RNA) where: Base-Base interactions energy: -93.875 where: short stacking energy: -60.270 Base-Backbone interact. energy: -0.110 local terms energy: -81.990027 where: bonds (distance) C4'-P energy: -19.327 bonds (distance) P-C4' energy: -16.197 flat angles C4'-P-C4' energy: -16.616 flat angles P-C4'-P energy: -12.574 tors. eta vs tors. theta energy: -17.276 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: 8, replica: 1 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -161.659967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.659967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.659967 (E_RNA) where: Base-Base interactions energy: -88.373 where: short stacking energy: -52.441 Base-Backbone interact. energy: 1.143 local terms energy: -74.430159 where: bonds (distance) C4'-P energy: -13.867 bonds (distance) P-C4' energy: -21.189 flat angles C4'-P-C4' energy: -17.809 flat angles P-C4'-P energy: -10.248 tors. eta vs tors. theta energy: -11.317 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: 4 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -144.028958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.028958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.052966 (E_RNA) where: Base-Base interactions energy: -76.331 where: short stacking energy: -38.271 Base-Backbone interact. energy: -0.215 local terms energy: -67.506333 where: bonds (distance) C4'-P energy: -14.588 bonds (distance) P-C4' energy: -18.393 flat angles C4'-P-C4' energy: -17.898 flat angles P-C4'-P energy: -13.924 tors. eta vs tors. theta energy: -2.704 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: 185 Temperature: 1.350000 Total energy: -138.823124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.823124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.029102 (E_RNA) where: Base-Base interactions energy: -64.225 where: short stacking energy: -37.220 Base-Backbone interact. energy: 0.650 local terms energy: -75.453515 where: bonds (distance) C4'-P energy: -16.974 bonds (distance) P-C4' energy: -20.232 flat angles C4'-P-C4' energy: -16.562 flat angles P-C4'-P energy: -13.730 tors. eta vs tors. theta energy: -7.955 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: 1, replica: 6 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -231.919634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.919634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.919634 (E_RNA) where: Base-Base interactions energy: -128.914 where: short stacking energy: -86.310 Base-Backbone interact. energy: -0.067 local terms energy: -102.938142 where: bonds (distance) C4'-P energy: -23.405 bonds (distance) P-C4' energy: -21.197 flat angles C4'-P-C4' energy: -18.613 flat angles P-C4'-P energy: -15.583 tors. eta vs tors. theta energy: -24.140 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: 8 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -236.488138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.488138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.522592 (E_RNA) where: Base-Base interactions energy: -132.176 where: short stacking energy: -92.732 Base-Backbone interact. energy: -0.005 local terms energy: -104.342121 where: bonds (distance) C4'-P energy: -21.935 bonds (distance) P-C4' energy: -24.217 flat angles C4'-P-C4' energy: -25.080 flat angles P-C4'-P energy: -9.099 tors. eta vs tors. theta energy: -24.011 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: 5 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -200.327191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.327191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.327191 (E_RNA) where: Base-Base interactions energy: -106.325 where: short stacking energy: -72.299 Base-Backbone interact. energy: 0.751 local terms energy: -94.753951 where: bonds (distance) C4'-P energy: -22.122 bonds (distance) P-C4' energy: -20.896 flat angles C4'-P-C4' energy: -20.293 flat angles P-C4'-P energy: -14.008 tors. eta vs tors. theta energy: -17.435 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: 4, replica: 7 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -170.825405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.825405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.825405 (E_RNA) where: Base-Base interactions energy: -89.818 where: short stacking energy: -57.396 Base-Backbone interact. energy: -0.409 local terms energy: -80.598311 where: bonds (distance) C4'-P energy: -22.312 bonds (distance) P-C4' energy: -19.086 flat angles C4'-P-C4' energy: -19.218 flat angles P-C4'-P energy: -12.984 tors. eta vs tors. theta energy: -6.998 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: 10 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -184.300424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.300424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.300424 (E_RNA) where: Base-Base interactions energy: -93.414 where: short stacking energy: -60.081 Base-Backbone interact. energy: 0.053 local terms energy: -90.938722 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -22.630 flat angles C4'-P-C4' energy: -17.853 flat angles P-C4'-P energy: -18.694 tors. eta vs tors. theta energy: -11.949 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: 6, replica: 9 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -188.588106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.588106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.588106 (E_RNA) where: Base-Base interactions energy: -105.008 where: short stacking energy: -63.767 Base-Backbone interact. energy: 0.344 local terms energy: -83.924528 where: bonds (distance) C4'-P energy: -18.364 bonds (distance) P-C4' energy: -18.419 flat angles C4'-P-C4' energy: -20.176 flat angles P-C4'-P energy: -10.459 tors. eta vs tors. theta energy: -16.508 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: 7, replica: 1 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -150.711347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.711347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.714133 (E_RNA) where: Base-Base interactions energy: -81.226 where: short stacking energy: -44.612 Base-Backbone interact. energy: 0.339 local terms energy: -69.827838 where: bonds (distance) C4'-P energy: -16.662 bonds (distance) P-C4' energy: -18.038 flat angles C4'-P-C4' energy: -19.224 flat angles P-C4'-P energy: -13.364 tors. eta vs tors. theta energy: -2.541 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: 2 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -178.834311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.834311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.856924 (E_RNA) where: Base-Base interactions energy: -99.238 where: short stacking energy: -58.420 Base-Backbone interact. energy: -0.199 local terms energy: -79.419997 where: bonds (distance) C4'-P energy: -16.459 bonds (distance) P-C4' energy: -23.843 flat angles C4'-P-C4' energy: -11.911 flat angles P-C4'-P energy: -10.608 tors. eta vs tors. theta energy: -16.599 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: 4 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -152.600639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.600639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.875579 (E_RNA) where: Base-Base interactions energy: -74.542 where: short stacking energy: -43.881 Base-Backbone interact. energy: -0.204 local terms energy: -78.129501 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -14.443 flat angles C4'-P-C4' energy: -17.160 flat angles P-C4'-P energy: -8.042 tors. eta vs tors. theta energy: -14.498 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: 3 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -132.912109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.912109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.942158 (E_RNA) where: Base-Base interactions energy: -68.860 where: short stacking energy: -45.383 Base-Backbone interact. energy: -0.064 local terms energy: -64.018116 where: bonds (distance) C4'-P energy: -18.687 bonds (distance) P-C4' energy: -21.840 flat angles C4'-P-C4' energy: -15.420 flat angles P-C4'-P energy: -3.614 tors. eta vs tors. theta energy: -4.458 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: 6 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -237.192719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.192719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.251269 (E_RNA) where: Base-Base interactions energy: -134.091 where: short stacking energy: -87.155 Base-Backbone interact. energy: -0.167 local terms energy: -102.993046 where: bonds (distance) C4'-P energy: -22.793 bonds (distance) P-C4' energy: -21.629 flat angles C4'-P-C4' energy: -18.418 flat angles P-C4'-P energy: -16.780 tors. eta vs tors. theta energy: -23.373 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: 5 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -211.091534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.091534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.128026 (E_RNA) where: Base-Base interactions energy: -116.768 where: short stacking energy: -85.917 Base-Backbone interact. energy: -0.102 local terms energy: -94.258453 where: bonds (distance) C4'-P energy: -16.285 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -22.472 flat angles P-C4'-P energy: -13.369 tors. eta vs tors. theta energy: -18.929 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: 8 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -202.592990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.592990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.595577 (E_RNA) where: Base-Base interactions energy: -108.161 where: short stacking energy: -69.796 Base-Backbone interact. energy: -0.475 local terms energy: -93.959254 where: bonds (distance) C4'-P energy: -18.932 bonds (distance) P-C4' energy: -21.291 flat angles C4'-P-C4' energy: -22.318 flat angles P-C4'-P energy: -11.959 tors. eta vs tors. theta energy: -19.459 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: 187 Temperature: 1.050000 Total energy: -174.040176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.040176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.040176 (E_RNA) where: Base-Base interactions energy: -82.365 where: short stacking energy: -51.180 Base-Backbone interact. energy: -0.049 local terms energy: -91.625788 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -18.122 flat angles P-C4'-P energy: -12.962 tors. eta vs tors. theta energy: -14.672 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: 5, replica: 7 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -169.765329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.765329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.238174 (E_RNA) where: Base-Base interactions energy: -86.357 where: short stacking energy: -48.868 Base-Backbone interact. energy: -0.102 local terms energy: -83.778450 where: bonds (distance) C4'-P energy: -22.329 bonds (distance) P-C4' energy: -18.523 flat angles C4'-P-C4' energy: -21.241 flat angles P-C4'-P energy: -10.667 tors. eta vs tors. theta energy: -11.018 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: 6, replica: 1 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -181.934789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.934789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.934789 (E_RNA) where: Base-Base interactions energy: -98.470 where: short stacking energy: -54.160 Base-Backbone interact. energy: -0.341 local terms energy: -83.123637 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -22.313 flat angles C4'-P-C4' energy: -17.672 flat angles P-C4'-P energy: -11.925 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: 7, replica: 9 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -159.488453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.488453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.488453 (E_RNA) where: Base-Base interactions energy: -87.766 where: short stacking energy: -56.488 Base-Backbone interact. energy: -0.201 local terms energy: -71.521744 where: bonds (distance) C4'-P energy: -15.691 bonds (distance) P-C4' energy: -23.800 flat angles C4'-P-C4' energy: -15.062 flat angles P-C4'-P energy: -9.054 tors. eta vs tors. theta energy: -7.915 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: 8, replica: 4 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -154.480128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.480128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.480128 (E_RNA) where: Base-Base interactions energy: -80.960 where: short stacking energy: -50.140 Base-Backbone interact. energy: -0.234 local terms energy: -73.286020 where: bonds (distance) C4'-P energy: -15.570 bonds (distance) P-C4' energy: -18.470 flat angles C4'-P-C4' energy: -15.908 flat angles P-C4'-P energy: -11.213 tors. eta vs tors. theta energy: -12.126 Dist. restrs. and SS energy: 0.000 (S_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: 187 Temperature: 1.300000 Total energy: -151.784950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.784950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.784950 (E_RNA) where: Base-Base interactions energy: -67.709 where: short stacking energy: -38.714 Base-Backbone interact. energy: -0.010 local terms energy: -84.066388 where: bonds (distance) C4'-P energy: -23.095 bonds (distance) P-C4' energy: -21.948 flat angles C4'-P-C4' energy: -17.630 flat angles P-C4'-P energy: -12.573 tors. eta vs tors. theta energy: -8.821 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: 10, replica: 3 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -154.869543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.869543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.073191 (E_RNA) where: Base-Base interactions energy: -81.010 where: short stacking energy: -45.417 Base-Backbone interact. energy: 0.477 local terms energy: -74.540043 where: bonds (distance) C4'-P energy: -16.988 bonds (distance) P-C4' energy: -14.892 flat angles C4'-P-C4' energy: -16.837 flat angles P-C4'-P energy: -9.360 tors. eta vs tors. theta energy: -16.462 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: 1, replica: 6 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -236.736067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.736067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.737579 (E_RNA) where: Base-Base interactions energy: -131.356 where: short stacking energy: -86.395 Base-Backbone interact. energy: -0.002 local terms energy: -105.378903 where: bonds (distance) C4'-P energy: -20.462 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -18.507 flat angles P-C4'-P energy: -14.389 tors. eta vs tors. theta energy: -26.728 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: 5 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -212.746636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.746636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.782833 (E_RNA) where: Base-Base interactions energy: -119.643 where: short stacking energy: -85.905 Base-Backbone interact. energy: -0.087 local terms energy: -93.052613 where: bonds (distance) C4'-P energy: -16.855 bonds (distance) P-C4' energy: -20.042 flat angles C4'-P-C4' energy: -19.396 flat angles P-C4'-P energy: -14.466 tors. eta vs tors. theta energy: -22.294 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: 8 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -224.647885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.647885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.647885 (E_RNA) where: Base-Base interactions energy: -122.156 where: short stacking energy: -81.900 Base-Backbone interact. energy: -0.022 local terms energy: -102.470116 where: bonds (distance) C4'-P energy: -18.277 bonds (distance) P-C4' energy: -24.414 flat angles C4'-P-C4' energy: -23.743 flat angles P-C4'-P energy: -13.533 tors. eta vs tors. theta energy: -22.503 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: 4, replica: 10 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -205.807219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.807219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.834887 (E_RNA) where: Base-Base interactions energy: -109.019 where: short stacking energy: -75.950 Base-Backbone interact. energy: -0.016 local terms energy: -96.799472 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -19.916 flat angles C4'-P-C4' energy: -22.626 flat angles P-C4'-P energy: -13.463 tors. eta vs tors. theta energy: -18.956 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: 188 Temperature: 1.100000 Total energy: -171.464981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.464981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.566672 (E_RNA) where: Base-Base interactions energy: -91.314 where: short stacking energy: -62.637 Base-Backbone interact. energy: -0.316 local terms energy: -79.936701 where: bonds (distance) C4'-P energy: -18.289 bonds (distance) P-C4' energy: -18.762 flat angles C4'-P-C4' energy: -22.375 flat angles P-C4'-P energy: -10.683 tors. eta vs tors. theta energy: -9.828 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: 7 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -183.837847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.837847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.837847 (E_RNA) where: Base-Base interactions energy: -103.144 where: short stacking energy: -60.864 Base-Backbone interact. energy: -0.017 local terms energy: -80.677528 where: bonds (distance) C4'-P energy: -16.351 bonds (distance) P-C4' energy: -18.642 flat angles C4'-P-C4' energy: -18.133 flat angles P-C4'-P energy: -10.188 tors. eta vs tors. theta energy: -17.363 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -162.942520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.942520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.983888 (E_RNA) where: Base-Base interactions energy: -87.056 where: short stacking energy: -58.765 Base-Backbone interact. energy: -0.331 local terms energy: -75.597200 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -14.126 flat angles C4'-P-C4' energy: -16.685 flat angles P-C4'-P energy: -10.423 tors. eta vs tors. theta energy: -12.935 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: 9 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -144.929684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.929684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.929684 (E_RNA) where: Base-Base interactions energy: -69.711 where: short stacking energy: -43.385 Base-Backbone interact. energy: 2.712 local terms energy: -77.929981 where: bonds (distance) C4'-P energy: -18.617 bonds (distance) P-C4' energy: -18.027 flat angles C4'-P-C4' energy: -20.198 flat angles P-C4'-P energy: -10.422 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: 9, replica: 3 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -142.023570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.023570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.032659 (E_RNA) where: Base-Base interactions energy: -76.329 where: short stacking energy: -44.455 Base-Backbone interact. energy: -0.163 local terms energy: -65.540025 where: bonds (distance) C4'-P energy: -14.214 bonds (distance) P-C4' energy: -20.686 flat angles C4'-P-C4' energy: -8.730 flat angles P-C4'-P energy: -15.764 tors. eta vs tors. theta energy: -6.146 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: 2 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -134.695786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.695786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.057569 (E_RNA) where: Base-Base interactions energy: -69.340 where: short stacking energy: -45.787 Base-Backbone interact. energy: -0.353 local terms energy: -65.364853 where: bonds (distance) C4'-P energy: -14.243 bonds (distance) P-C4' energy: -12.935 flat angles C4'-P-C4' energy: -16.107 flat angles P-C4'-P energy: -12.337 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: 1, replica: 6 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -222.242076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.242076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.242076 (E_RNA) where: Base-Base interactions energy: -114.714 where: short stacking energy: -73.074 Base-Backbone interact. energy: -0.049 local terms energy: -107.478975 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -24.109 flat angles C4'-P-C4' energy: -21.390 flat angles P-C4'-P energy: -15.736 tors. eta vs tors. theta energy: -24.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -219.881805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.881805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.881805 (E_RNA) where: Base-Base interactions energy: -126.927 where: short stacking energy: -82.724 Base-Backbone interact. energy: -0.123 local terms energy: -92.832239 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -21.155 flat angles C4'-P-C4' energy: -18.005 flat angles P-C4'-P energy: -10.649 tors. eta vs tors. theta energy: -19.783 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: 5 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -195.032994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.032994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.032994 (E_RNA) where: Base-Base interactions energy: -103.688 where: short stacking energy: -70.890 Base-Backbone interact. energy: -0.076 local terms energy: -91.269411 where: bonds (distance) C4'-P energy: -20.481 bonds (distance) P-C4' energy: -16.502 flat angles C4'-P-C4' energy: -21.947 flat angles P-C4'-P energy: -15.949 tors. eta vs tors. theta energy: -16.389 Dist. restrs. and SS energy: -0.000 (S_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: 189 Temperature: 1.050000 Total energy: -191.895730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.895730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.993446 (E_RNA) where: Base-Base interactions energy: -105.483 where: short stacking energy: -58.820 Base-Backbone interact. energy: -0.231 local terms energy: -86.279528 where: bonds (distance) C4'-P energy: -18.893 bonds (distance) P-C4' energy: -18.068 flat angles C4'-P-C4' energy: -18.979 flat angles P-C4'-P energy: -16.266 tors. eta vs tors. theta energy: -14.074 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: 10 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -166.109679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.109679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.143330 (E_RNA) where: Base-Base interactions energy: -88.559 where: short stacking energy: -48.852 Base-Backbone interact. energy: -0.079 local terms energy: -77.504592 where: bonds (distance) C4'-P energy: -24.801 bonds (distance) P-C4' energy: -13.994 flat angles C4'-P-C4' energy: -16.722 flat angles P-C4'-P energy: -12.030 tors. eta vs tors. theta energy: -9.958 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: 7 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -173.447500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.447500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.451858 (E_RNA) where: Base-Base interactions energy: -94.982 where: short stacking energy: -59.014 Base-Backbone interact. energy: -0.072 local terms energy: -78.397771 where: bonds (distance) C4'-P energy: -18.032 bonds (distance) P-C4' energy: -15.928 flat angles C4'-P-C4' energy: -22.847 flat angles P-C4'-P energy: -9.622 tors. eta vs tors. theta energy: -11.968 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: 7, replica: 4 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -172.178294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.178294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.178294 (E_RNA) where: Base-Base interactions energy: -91.489 where: short stacking energy: -53.156 Base-Backbone interact. energy: -0.090 local terms energy: -80.598951 where: bonds (distance) C4'-P energy: -15.594 bonds (distance) P-C4' energy: -21.306 flat angles C4'-P-C4' energy: -16.338 flat angles P-C4'-P energy: -15.182 tors. eta vs tors. theta energy: -12.179 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: 8, replica: 3 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -170.641626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.641626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.660556 (E_RNA) where: Base-Base interactions energy: -88.298 where: short stacking energy: -58.498 Base-Backbone interact. energy: -0.586 local terms energy: -81.776476 where: bonds (distance) C4'-P energy: -15.226 bonds (distance) P-C4' energy: -18.529 flat angles C4'-P-C4' energy: -19.325 flat angles P-C4'-P energy: -14.241 tors. eta vs tors. theta energy: -14.455 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: 9, replica: 9 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -138.268872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.268872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.567689 (E_RNA) where: Base-Base interactions energy: -67.370 where: short stacking energy: -33.265 Base-Backbone interact. energy: 0.328 local terms energy: -71.525403 where: bonds (distance) C4'-P energy: -20.491 bonds (distance) P-C4' energy: -24.456 flat angles C4'-P-C4' energy: -14.159 flat angles P-C4'-P energy: -12.017 tors. eta vs tors. theta energy: -0.403 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: 10, replica: 2 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -148.503603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.503603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.592514 (E_RNA) where: Base-Base interactions energy: -62.818 where: short stacking energy: -44.421 Base-Backbone interact. energy: 1.504 local terms energy: -87.277732 where: bonds (distance) C4'-P energy: -19.989 bonds (distance) P-C4' energy: -21.348 flat angles C4'-P-C4' energy: -22.311 flat angles P-C4'-P energy: -13.868 tors. eta vs tors. theta energy: -9.762 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: 8 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -224.468081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.468081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.468081 (E_RNA) where: Base-Base interactions energy: -123.960 where: short stacking energy: -83.707 Base-Backbone interact. energy: -0.132 local terms energy: -100.375635 where: bonds (distance) C4'-P energy: -18.944 bonds (distance) P-C4' energy: -23.107 flat angles C4'-P-C4' energy: -22.900 flat angles P-C4'-P energy: -12.241 tors. eta vs tors. theta energy: -23.184 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: 2, replica: 6 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -228.443733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.443733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.551180 (E_RNA) where: Base-Base interactions energy: -131.343 where: short stacking energy: -88.412 Base-Backbone interact. energy: -0.216 local terms energy: -96.991842 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -20.247 flat angles C4'-P-C4' energy: -20.334 flat angles P-C4'-P energy: -10.041 tors. eta vs tors. theta energy: -23.680 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: 1 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -179.131134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.131134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.237118 (E_RNA) where: Base-Base interactions energy: -95.188 where: short stacking energy: -52.835 Base-Backbone interact. energy: -0.153 local terms energy: -83.896209 where: bonds (distance) C4'-P energy: -19.581 bonds (distance) P-C4' energy: -17.336 flat angles C4'-P-C4' energy: -20.782 flat angles P-C4'-P energy: -14.478 tors. eta vs tors. theta energy: -11.719 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: 190 Temperature: 1.050000 Total energy: -187.470721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.470721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.495157 (E_RNA) where: Base-Base interactions energy: -92.409 where: short stacking energy: -62.500 Base-Backbone interact. energy: -0.209 local terms energy: -94.877455 where: bonds (distance) C4'-P energy: -18.053 bonds (distance) P-C4' energy: -24.847 flat angles C4'-P-C4' energy: -20.351 flat angles P-C4'-P energy: -16.799 tors. eta vs tors. theta energy: -14.828 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: 7 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -195.810608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.810608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.810608 (E_RNA) where: Base-Base interactions energy: -106.646 where: short stacking energy: -60.815 Base-Backbone interact. energy: -0.106 local terms energy: -89.058173 where: bonds (distance) C4'-P energy: -19.477 bonds (distance) P-C4' energy: -19.513 flat angles C4'-P-C4' energy: -21.597 flat angles P-C4'-P energy: -13.183 tors. eta vs tors. theta energy: -15.288 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: 6, replica: 10 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -168.430383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.430383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.666206 (E_RNA) where: Base-Base interactions energy: -95.498 where: short stacking energy: -58.964 Base-Backbone interact. energy: 1.009 local terms energy: -74.177461 where: bonds (distance) C4'-P energy: -12.775 bonds (distance) P-C4' energy: -17.252 flat angles C4'-P-C4' energy: -19.357 flat angles P-C4'-P energy: -17.198 tors. eta vs tors. theta energy: -7.595 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: 7, replica: 3 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -153.118954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.118954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.118954 (E_RNA) where: Base-Base interactions energy: -83.861 where: short stacking energy: -43.923 Base-Backbone interact. energy: -0.155 local terms energy: -69.102868 where: bonds (distance) C4'-P energy: -19.426 bonds (distance) P-C4' energy: -21.595 flat angles C4'-P-C4' energy: -16.746 flat angles P-C4'-P energy: -2.910 tors. eta vs tors. theta energy: -8.426 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: 8, replica: 4 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -143.208998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.208998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.211058 (E_RNA) where: Base-Base interactions energy: -76.938 where: short stacking energy: -36.923 Base-Backbone interact. energy: 2.158 local terms energy: -68.431480 where: bonds (distance) C4'-P energy: -14.587 bonds (distance) P-C4' energy: -19.559 flat angles C4'-P-C4' energy: -18.480 flat angles P-C4'-P energy: -9.945 tors. eta vs tors. theta energy: -5.860 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: 2 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -144.876412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.876412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.876412 (E_RNA) where: Base-Base interactions energy: -74.459 where: short stacking energy: -40.915 Base-Backbone interact. energy: -0.442 local terms energy: -69.974656 where: bonds (distance) C4'-P energy: -14.932 bonds (distance) P-C4' energy: -21.467 flat angles C4'-P-C4' energy: -17.355 flat angles P-C4'-P energy: -11.709 tors. eta vs tors. theta energy: -4.512 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: 10, replica: 9 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -130.066875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.066875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.090554 (E_RNA) where: Base-Base interactions energy: -65.663 where: short stacking energy: -38.990 Base-Backbone interact. energy: -0.155 local terms energy: -64.272875 where: bonds (distance) C4'-P energy: -18.825 bonds (distance) P-C4' energy: -18.238 flat angles C4'-P-C4' energy: -14.185 flat angles P-C4'-P energy: -10.883 tors. eta vs tors. theta energy: -2.142 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: 191 Temperature: 0.900000 Total energy: -239.505654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.505654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.505654 (E_RNA) where: Base-Base interactions energy: -135.706 where: short stacking energy: -91.892 Base-Backbone interact. energy: -0.014 local terms energy: -103.784893 where: bonds (distance) C4'-P energy: -11.761 bonds (distance) P-C4' energy: -23.469 flat angles C4'-P-C4' energy: -24.108 flat angles P-C4'-P energy: -15.799 tors. eta vs tors. theta energy: -28.649 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: 2, replica: 6 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -220.624167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.624167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.627209 (E_RNA) where: Base-Base interactions energy: -124.324 where: short stacking energy: -72.466 Base-Backbone interact. energy: -0.167 local terms energy: -96.136981 where: bonds (distance) C4'-P energy: -13.491 bonds (distance) P-C4' energy: -18.792 flat angles C4'-P-C4' energy: -23.910 flat angles P-C4'-P energy: -16.319 tors. eta vs tors. theta energy: -23.626 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: 1 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -194.361875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.361875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.361875 (E_RNA) where: Base-Base interactions energy: -107.794 where: short stacking energy: -77.184 Base-Backbone interact. energy: -0.124 local terms energy: -86.443994 where: bonds (distance) C4'-P energy: -19.349 bonds (distance) P-C4' energy: -18.390 flat angles C4'-P-C4' energy: -19.814 flat angles P-C4'-P energy: -11.537 tors. eta vs tors. theta energy: -17.354 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: 4, replica: 7 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -186.968258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.968258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.979957 (E_RNA) where: Base-Base interactions energy: -101.394 where: short stacking energy: -58.783 Base-Backbone interact. energy: -0.145 local terms energy: -85.440726 where: bonds (distance) C4'-P energy: -17.577 bonds (distance) P-C4' energy: -21.479 flat angles C4'-P-C4' energy: -20.538 flat angles P-C4'-P energy: -11.782 tors. eta vs tors. theta energy: -14.065 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: 191 Temperature: 1.100000 Total energy: -172.603337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.603337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.603337 (E_RNA) where: Base-Base interactions energy: -90.009 where: short stacking energy: -58.553 Base-Backbone interact. energy: 0.151 local terms energy: -82.745504 where: bonds (distance) C4'-P energy: -19.941 bonds (distance) P-C4' energy: -22.551 flat angles C4'-P-C4' energy: -13.701 flat angles P-C4'-P energy: -15.015 tors. eta vs tors. theta energy: -11.538 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. 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: -159.066596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.066596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.170074 (E_RNA) where: Base-Base interactions energy: -78.430 where: short stacking energy: -53.026 Base-Backbone interact. energy: 2.027 local terms energy: -82.766214 where: bonds (distance) C4'-P energy: -16.339 bonds (distance) P-C4' energy: -20.468 flat angles C4'-P-C4' energy: -19.842 flat angles P-C4'-P energy: -15.889 tors. eta vs tors. theta energy: -10.229 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: 7, replica: 10 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -179.051420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.051420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.088342 (E_RNA) where: Base-Base interactions energy: -102.423 where: short stacking energy: -67.728 Base-Backbone interact. energy: -0.088 local terms energy: -76.577306 where: bonds (distance) C4'-P energy: -15.635 bonds (distance) P-C4' energy: -18.514 flat angles C4'-P-C4' energy: -19.780 flat angles P-C4'-P energy: -7.804 tors. eta vs tors. theta energy: -14.844 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: 191 Temperature: 1.250000 Total energy: -156.354598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.354598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.354598 (E_RNA) where: Base-Base interactions energy: -84.653 where: short stacking energy: -54.532 Base-Backbone interact. energy: -0.031 local terms energy: -71.670502 where: bonds (distance) C4'-P energy: -12.554 bonds (distance) P-C4' energy: -17.691 flat angles C4'-P-C4' energy: -20.237 flat angles P-C4'-P energy: -11.446 tors. eta vs tors. theta energy: -9.743 Dist. restrs. and SS energy: 0.000 (S_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: 191 Temperature: 1.300000 Total energy: -149.458851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.458851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.557878 (E_RNA) where: Base-Base interactions energy: -76.937 where: short stacking energy: -35.452 Base-Backbone interact. energy: 1.411 local terms energy: -74.032343 where: bonds (distance) C4'-P energy: -17.913 bonds (distance) P-C4' energy: -19.764 flat angles C4'-P-C4' energy: -17.424 flat angles P-C4'-P energy: -15.344 tors. eta vs tors. theta energy: -3.587 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: 9 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -144.785633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.785633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.785633 (E_RNA) where: Base-Base interactions energy: -84.122 where: short stacking energy: -44.413 Base-Backbone interact. energy: -0.289 local terms energy: -60.374247 where: bonds (distance) C4'-P energy: -19.485 bonds (distance) P-C4' energy: -17.798 flat angles C4'-P-C4' energy: -20.942 flat angles P-C4'-P energy: -6.504 tors. eta vs tors. theta energy: 4.355 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: 1, replica: 6 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -235.278530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.278530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.300657 (E_RNA) where: Base-Base interactions energy: -135.878 where: short stacking energy: -82.308 Base-Backbone interact. energy: -0.046 local terms energy: -99.376570 where: bonds (distance) C4'-P energy: -19.974 bonds (distance) P-C4' energy: -23.604 flat angles C4'-P-C4' energy: -19.531 flat angles P-C4'-P energy: -14.855 tors. eta vs tors. theta energy: -21.413 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: 8 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -219.773601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.773601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.773601 (E_RNA) where: Base-Base interactions energy: -129.572 where: short stacking energy: -87.435 Base-Backbone interact. energy: -0.091 local terms energy: -90.110440 where: bonds (distance) C4'-P energy: -14.925 bonds (distance) P-C4' energy: -20.232 flat angles C4'-P-C4' energy: -19.172 flat angles P-C4'-P energy: -12.117 tors. eta vs tors. theta energy: -23.665 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: 3, replica: 7 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -224.049143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.049143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.081312 (E_RNA) where: Base-Base interactions energy: -122.669 where: short stacking energy: -78.844 Base-Backbone interact. energy: -0.756 local terms energy: -100.656055 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -21.775 flat angles C4'-P-C4' energy: -17.701 flat angles P-C4'-P energy: -17.936 tors. eta vs tors. theta energy: -22.267 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: 1 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -188.204194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.204194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.434147 (E_RNA) where: Base-Base interactions energy: -101.528 where: short stacking energy: -70.560 Base-Backbone interact. energy: -0.393 local terms energy: -86.512566 where: bonds (distance) C4'-P energy: -18.679 bonds (distance) P-C4' energy: -23.446 flat angles C4'-P-C4' energy: -17.195 flat angles P-C4'-P energy: -12.783 tors. eta vs tors. theta energy: -14.409 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: 5, replica: 5 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -161.458338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.458338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.578004 (E_RNA) where: Base-Base interactions energy: -80.882 where: short stacking energy: -45.777 Base-Backbone interact. energy: -0.051 local terms energy: -80.644898 where: bonds (distance) C4'-P energy: -16.806 bonds (distance) P-C4' energy: -21.269 flat angles C4'-P-C4' energy: -21.688 flat angles P-C4'-P energy: -14.398 tors. eta vs tors. theta energy: -6.484 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: 6, replica: 3 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -165.453895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.453895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.453895 (E_RNA) where: Base-Base interactions energy: -89.090 where: short stacking energy: -59.120 Base-Backbone interact. energy: 1.115 local terms energy: -77.479162 where: bonds (distance) C4'-P energy: -18.893 bonds (distance) P-C4' energy: -13.609 flat angles C4'-P-C4' energy: -18.245 flat angles P-C4'-P energy: -16.010 tors. eta vs tors. theta energy: -10.721 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: 2 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -176.350492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.350492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.395828 (E_RNA) where: Base-Base interactions energy: -99.696 where: short stacking energy: -56.090 Base-Backbone interact. energy: 0.723 local terms energy: -77.422658 where: bonds (distance) C4'-P energy: -17.216 bonds (distance) P-C4' energy: -21.979 flat angles C4'-P-C4' energy: -17.672 flat angles P-C4'-P energy: -10.539 tors. eta vs tors. theta energy: -10.017 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: 192 Temperature: 1.250000 Total energy: -145.940492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.940492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.174273 (E_RNA) where: Base-Base interactions energy: -75.016 where: short stacking energy: -50.177 Base-Backbone interact. energy: -0.274 local terms energy: -70.884518 where: bonds (distance) C4'-P energy: -17.365 bonds (distance) P-C4' energy: -17.461 flat angles C4'-P-C4' energy: -22.751 flat angles P-C4'-P energy: -7.544 tors. eta vs tors. theta energy: -5.764 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: 9 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -154.313646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.313646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.371159 (E_RNA) where: Base-Base interactions energy: -78.180 where: short stacking energy: -43.857 Base-Backbone interact. energy: -0.202 local terms energy: -75.989796 where: bonds (distance) C4'-P energy: -17.487 bonds (distance) P-C4' energy: -21.861 flat angles C4'-P-C4' energy: -19.455 flat angles P-C4'-P energy: -9.631 tors. eta vs tors. theta energy: -7.556 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: 4 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -137.080013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.080013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.080013 (E_RNA) where: Base-Base interactions energy: -74.419 where: short stacking energy: -43.858 Base-Backbone interact. energy: -0.467 local terms energy: -62.194499 where: bonds (distance) C4'-P energy: -10.822 bonds (distance) P-C4' energy: -19.687 flat angles C4'-P-C4' energy: -14.107 flat angles P-C4'-P energy: -14.012 tors. eta vs tors. theta energy: -3.566 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: 6 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -235.509396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.509396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.509396 (E_RNA) where: Base-Base interactions energy: -136.163 where: short stacking energy: -87.399 Base-Backbone interact. energy: 0.140 local terms energy: -99.485682 where: bonds (distance) C4'-P energy: -19.634 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -21.116 flat angles P-C4'-P energy: -16.153 tors. eta vs tors. theta energy: -20.200 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: 2, replica: 8 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -235.159910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.159910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.206604 (E_RNA) where: Base-Base interactions energy: -134.040 where: short stacking energy: -88.618 Base-Backbone interact. energy: -0.056 local terms energy: -101.110729 where: bonds (distance) C4'-P energy: -19.814 bonds (distance) P-C4' energy: -20.666 flat angles C4'-P-C4' energy: -23.428 flat angles P-C4'-P energy: -17.633 tors. eta vs tors. theta energy: -19.570 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: 7 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -226.229376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.229376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.656891 (E_RNA) where: Base-Base interactions energy: -125.299 where: short stacking energy: -79.570 Base-Backbone interact. energy: -0.093 local terms energy: -101.264686 where: bonds (distance) C4'-P energy: -18.969 bonds (distance) P-C4' energy: -23.340 flat angles C4'-P-C4' energy: -18.373 flat angles P-C4'-P energy: -15.226 tors. eta vs tors. theta energy: -25.357 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -200.011526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.011526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.011526 (E_RNA) where: Base-Base interactions energy: -110.747 where: short stacking energy: -75.446 Base-Backbone interact. energy: -0.048 local terms energy: -89.216628 where: bonds (distance) C4'-P energy: -18.294 bonds (distance) P-C4' energy: -22.440 flat angles C4'-P-C4' energy: -14.704 flat angles P-C4'-P energy: -17.939 tors. eta vs tors. theta energy: -15.840 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: 5, replica: 5 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -173.936906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.936906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.936906 (E_RNA) where: Base-Base interactions energy: -89.173 where: short stacking energy: -61.162 Base-Backbone interact. energy: -0.121 local terms energy: -84.643327 where: bonds (distance) C4'-P energy: -21.117 bonds (distance) P-C4' energy: -18.660 flat angles C4'-P-C4' energy: -21.623 flat angles P-C4'-P energy: -9.809 tors. eta vs tors. theta energy: -13.434 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: 6, replica: 2 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -177.489100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.489100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.495145 (E_RNA) where: Base-Base interactions energy: -98.263 where: short stacking energy: -50.922 Base-Backbone interact. energy: -0.026 local terms energy: -79.206120 where: bonds (distance) C4'-P energy: -18.128 bonds (distance) P-C4' energy: -18.890 flat angles C4'-P-C4' energy: -16.247 flat angles P-C4'-P energy: -13.368 tors. eta vs tors. theta energy: -12.572 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: 3 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -171.958925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.958925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.958925 (E_RNA) where: Base-Base interactions energy: -87.221 where: short stacking energy: -55.154 Base-Backbone interact. energy: 0.376 local terms energy: -85.113641 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -18.808 flat angles P-C4'-P energy: -11.439 tors. eta vs tors. theta energy: -8.660 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: 8, replica: 9 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -158.390903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.390903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.397811 (E_RNA) where: Base-Base interactions energy: -85.588 where: short stacking energy: -48.849 Base-Backbone interact. energy: -0.193 local terms energy: -72.616436 where: bonds (distance) C4'-P energy: -11.048 bonds (distance) P-C4' energy: -22.112 flat angles C4'-P-C4' energy: -19.076 flat angles P-C4'-P energy: -13.025 tors. eta vs tors. theta energy: -7.355 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: 10 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -153.400758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.400758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.420834 (E_RNA) where: Base-Base interactions energy: -80.704 where: short stacking energy: -48.819 Base-Backbone interact. energy: 0.104 local terms energy: -72.820465 where: bonds (distance) C4'-P energy: -15.590 bonds (distance) P-C4' energy: -16.348 flat angles C4'-P-C4' energy: -21.128 flat angles P-C4'-P energy: -12.050 tors. eta vs tors. theta energy: -7.705 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: 4 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -141.816793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.816793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.889462 (E_RNA) where: Base-Base interactions energy: -70.463 where: short stacking energy: -38.071 Base-Backbone interact. energy: 2.563 local terms energy: -73.989558 where: bonds (distance) C4'-P energy: -14.408 bonds (distance) P-C4' energy: -16.250 flat angles C4'-P-C4' energy: -23.043 flat angles P-C4'-P energy: -8.786 tors. eta vs tors. theta energy: -11.503 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: 194 Temperature: 0.900000 Total energy: -234.527709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.527709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.578812 (E_RNA) where: Base-Base interactions energy: -138.129 where: short stacking energy: -84.994 Base-Backbone interact. energy: -0.051 local terms energy: -96.398698 where: bonds (distance) C4'-P energy: -20.851 bonds (distance) P-C4' energy: -22.650 flat angles C4'-P-C4' energy: -18.793 flat angles P-C4'-P energy: -13.835 tors. eta vs tors. theta energy: -20.270 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: 6 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -220.951218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.951218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.951218 (E_RNA) where: Base-Base interactions energy: -132.145 where: short stacking energy: -86.114 Base-Backbone interact. energy: -0.270 local terms energy: -88.535558 where: bonds (distance) C4'-P energy: -18.497 bonds (distance) P-C4' energy: -20.240 flat angles C4'-P-C4' energy: -21.437 flat angles P-C4'-P energy: -12.360 tors. eta vs tors. theta energy: -16.001 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: 3, replica: 1 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -205.136535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.136535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.195707 (E_RNA) where: Base-Base interactions energy: -109.607 where: short stacking energy: -66.503 Base-Backbone interact. energy: -0.201 local terms energy: -95.387266 where: bonds (distance) C4'-P energy: -18.573 bonds (distance) P-C4' energy: -22.473 flat angles C4'-P-C4' energy: -22.277 flat angles P-C4'-P energy: -16.663 tors. eta vs tors. theta energy: -15.401 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: 4, replica: 7 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -197.693610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.693610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.693610 (E_RNA) where: Base-Base interactions energy: -102.159 where: short stacking energy: -59.546 Base-Backbone interact. energy: -0.289 local terms energy: -95.244986 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -21.084 flat angles C4'-P-C4' energy: -21.993 flat angles P-C4'-P energy: -10.230 tors. eta vs tors. theta energy: -18.714 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: 5, replica: 2 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -197.863588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.863588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.863588 (E_RNA) where: Base-Base interactions energy: -107.598 where: short stacking energy: -69.102 Base-Backbone interact. energy: -0.116 local terms energy: -90.149487 where: bonds (distance) C4'-P energy: -19.486 bonds (distance) P-C4' energy: -24.102 flat angles C4'-P-C4' energy: -18.680 flat angles P-C4'-P energy: -9.089 tors. eta vs tors. theta energy: -18.794 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: 6, replica: 5 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -155.312424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.312424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.312424 (E_RNA) where: Base-Base interactions energy: -78.951 where: short stacking energy: -46.800 Base-Backbone interact. energy: -0.117 local terms energy: -76.244639 where: bonds (distance) C4'-P energy: -19.941 bonds (distance) P-C4' energy: -19.240 flat angles C4'-P-C4' energy: -19.571 flat angles P-C4'-P energy: -9.917 tors. eta vs tors. theta energy: -7.574 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: 7, replica: 9 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -158.149461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.149461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.152693 (E_RNA) where: Base-Base interactions energy: -77.075 where: short stacking energy: -56.140 Base-Backbone interact. energy: -0.161 local terms energy: -80.916150 where: bonds (distance) C4'-P energy: -13.379 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -18.001 flat angles P-C4'-P energy: -14.176 tors. eta vs tors. theta energy: -12.303 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: 3 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -158.696759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.696759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.855483 (E_RNA) where: Base-Base interactions energy: -80.874 where: short stacking energy: -43.962 Base-Backbone interact. energy: -0.283 local terms energy: -77.698859 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -17.509 flat angles C4'-P-C4' energy: -14.626 flat angles P-C4'-P energy: -13.900 tors. eta vs tors. theta energy: -9.841 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: 9, replica: 10 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -134.024352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.024352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.042416 (E_RNA) where: Base-Base interactions energy: -73.901 where: short stacking energy: -42.670 Base-Backbone interact. energy: -0.182 local terms energy: -59.958666 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -11.302 flat angles C4'-P-C4' energy: -15.094 flat angles P-C4'-P energy: -7.344 tors. eta vs tors. theta energy: -3.706 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: 4 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -126.185691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.185691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.185691 (E_RNA) where: Base-Base interactions energy: -59.956 where: short stacking energy: -37.697 Base-Backbone interact. energy: 0.195 local terms energy: -66.425559 where: bonds (distance) C4'-P energy: -19.829 bonds (distance) P-C4' energy: -13.283 flat angles C4'-P-C4' energy: -13.647 flat angles P-C4'-P energy: -15.566 tors. eta vs tors. theta energy: -4.101 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: 1, replica: 8 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -250.858936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.858936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.858936 (E_RNA) where: Base-Base interactions energy: -142.772 where: short stacking energy: -99.180 Base-Backbone interact. energy: -0.038 local terms energy: -108.049291 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -17.338 flat angles C4'-P-C4' energy: -22.168 flat angles P-C4'-P energy: -14.293 tors. eta vs tors. theta energy: -30.965 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: 1 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -234.236883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.236883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.278173 (E_RNA) where: Base-Base interactions energy: -126.144 where: short stacking energy: -84.339 Base-Backbone interact. energy: 0.550 local terms energy: -108.684280 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -23.770 flat angles C4'-P-C4' energy: -22.904 flat angles P-C4'-P energy: -15.153 tors. eta vs tors. theta energy: -24.585 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: 6 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -219.316438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.316438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.352975 (E_RNA) where: Base-Base interactions energy: -129.821 where: short stacking energy: -77.846 Base-Backbone interact. energy: -0.387 local terms energy: -89.144159 where: bonds (distance) C4'-P energy: -14.200 bonds (distance) P-C4' energy: -21.083 flat angles C4'-P-C4' energy: -21.306 flat angles P-C4'-P energy: -16.092 tors. eta vs tors. theta energy: -16.463 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: 4, replica: 7 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -198.681112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.681112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.681112 (E_RNA) where: Base-Base interactions energy: -108.462 where: short stacking energy: -63.499 Base-Backbone interact. energy: -0.126 local terms energy: -90.092905 where: bonds (distance) C4'-P energy: -18.932 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -18.042 flat angles P-C4'-P energy: -14.969 tors. eta vs tors. theta energy: -14.879 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: 5, replica: 2 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -184.481559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.481559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.500352 (E_RNA) where: Base-Base interactions energy: -98.440 where: short stacking energy: -59.171 Base-Backbone interact. energy: -0.296 local terms energy: -85.764627 where: bonds (distance) C4'-P energy: -18.919 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -20.420 flat angles P-C4'-P energy: -9.830 tors. eta vs tors. theta energy: -13.820 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: 9 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -170.593353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.593353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.604500 (E_RNA) where: Base-Base interactions energy: -90.705 where: short stacking energy: -50.109 Base-Backbone interact. energy: -0.498 local terms energy: -79.400908 where: bonds (distance) C4'-P energy: -19.134 bonds (distance) P-C4' energy: -22.254 flat angles C4'-P-C4' energy: -14.971 flat angles P-C4'-P energy: -11.429 tors. eta vs tors. theta energy: -11.614 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: 5 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -147.594335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.594335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.602769 (E_RNA) where: Base-Base interactions energy: -74.180 where: short stacking energy: -46.018 Base-Backbone interact. energy: 0.006 local terms energy: -73.428575 where: bonds (distance) C4'-P energy: -17.242 bonds (distance) P-C4' energy: -20.108 flat angles C4'-P-C4' energy: -19.020 flat angles P-C4'-P energy: -7.920 tors. eta vs tors. theta energy: -9.139 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: 10 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -155.266621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.266621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.266621 (E_RNA) where: Base-Base interactions energy: -87.034 where: short stacking energy: -56.255 Base-Backbone interact. energy: -0.345 local terms energy: -67.887653 where: bonds (distance) C4'-P energy: -15.867 bonds (distance) P-C4' energy: -20.625 flat angles C4'-P-C4' energy: -13.032 flat angles P-C4'-P energy: -6.176 tors. eta vs tors. theta energy: -12.189 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: 3 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -147.592749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.592749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.730599 (E_RNA) where: Base-Base interactions energy: -77.247 where: short stacking energy: -43.193 Base-Backbone interact. energy: -0.386 local terms energy: -70.097064 where: bonds (distance) C4'-P energy: -15.759 bonds (distance) P-C4' energy: -13.333 flat angles C4'-P-C4' energy: -18.716 flat angles P-C4'-P energy: -13.099 tors. eta vs tors. theta energy: -9.190 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: 4 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -148.014772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.014772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.095218 (E_RNA) where: Base-Base interactions energy: -84.381 where: short stacking energy: -44.604 Base-Backbone interact. energy: -0.536 local terms energy: -63.178993 where: bonds (distance) C4'-P energy: -17.765 bonds (distance) P-C4' energy: -23.416 flat angles C4'-P-C4' energy: -9.404 flat angles P-C4'-P energy: -4.908 tors. eta vs tors. theta energy: -7.687 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: 1 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -240.019126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.019126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.051703 (E_RNA) where: Base-Base interactions energy: -129.209 where: short stacking energy: -88.513 Base-Backbone interact. energy: -0.003 local terms energy: -110.840030 where: bonds (distance) C4'-P energy: -21.641 bonds (distance) P-C4' energy: -23.719 flat angles C4'-P-C4' energy: -24.288 flat angles P-C4'-P energy: -14.858 tors. eta vs tors. theta energy: -26.334 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: 8 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -217.136771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.136771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.368797 (E_RNA) where: Base-Base interactions energy: -115.965 where: short stacking energy: -80.959 Base-Backbone interact. energy: -0.061 local terms energy: -101.342714 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -20.455 flat angles C4'-P-C4' energy: -18.570 flat angles P-C4'-P energy: -12.411 tors. eta vs tors. theta energy: -25.627 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: 3, replica: 6 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -200.974913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.974913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.974913 (E_RNA) where: Base-Base interactions energy: -113.865 where: short stacking energy: -64.890 Base-Backbone interact. energy: -0.191 local terms energy: -86.918793 where: bonds (distance) C4'-P energy: -17.967 bonds (distance) P-C4' energy: -19.502 flat angles C4'-P-C4' energy: -22.183 flat angles P-C4'-P energy: -13.588 tors. eta vs tors. theta energy: -13.678 Dist. restrs. and SS energy: 0.000 (S_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: 196 Temperature: 1.050000 Total energy: -198.388415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.388415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.505278 (E_RNA) where: Base-Base interactions energy: -112.918 where: short stacking energy: -72.475 Base-Backbone interact. energy: -0.144 local terms energy: -85.443737 where: bonds (distance) C4'-P energy: -17.512 bonds (distance) P-C4' energy: -20.562 flat angles C4'-P-C4' energy: -19.688 flat angles P-C4'-P energy: -12.447 tors. eta vs tors. theta energy: -15.235 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: 5, replica: 2 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -195.325554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.325554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.416799 (E_RNA) where: Base-Base interactions energy: -103.226 where: short stacking energy: -62.183 Base-Backbone interact. energy: -0.021 local terms energy: -92.169611 where: bonds (distance) C4'-P energy: -20.545 bonds (distance) P-C4' energy: -21.843 flat angles C4'-P-C4' energy: -21.628 flat angles P-C4'-P energy: -13.329 tors. eta vs tors. theta energy: -14.825 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: 9 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -151.652130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.652130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.673631 (E_RNA) where: Base-Base interactions energy: -82.273 where: short stacking energy: -53.349 Base-Backbone interact. energy: -0.302 local terms energy: -69.098863 where: bonds (distance) C4'-P energy: -15.226 bonds (distance) P-C4' energy: -15.031 flat angles C4'-P-C4' energy: -17.147 flat angles P-C4'-P energy: -7.150 tors. eta vs tors. theta energy: -14.545 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: 10 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -161.943739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.943739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.015523 (E_RNA) where: Base-Base interactions energy: -87.537 where: short stacking energy: -46.651 Base-Backbone interact. energy: -0.018 local terms energy: -74.461108 where: bonds (distance) C4'-P energy: -12.027 bonds (distance) P-C4' energy: -22.656 flat angles C4'-P-C4' energy: -14.987 flat angles P-C4'-P energy: -13.370 tors. eta vs tors. theta energy: -11.421 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: 8, replica: 5 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -144.381870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.381870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.383936 (E_RNA) where: Base-Base interactions energy: -74.759 where: short stacking energy: -47.686 Base-Backbone interact. energy: -0.188 local terms energy: -69.437803 where: bonds (distance) C4'-P energy: -18.706 bonds (distance) P-C4' energy: -14.606 flat angles C4'-P-C4' energy: -16.385 flat angles P-C4'-P energy: -13.932 tors. eta vs tors. theta energy: -5.809 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: 9, replica: 4 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -148.845461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.845461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.845461 (E_RNA) where: Base-Base interactions energy: -76.752 where: short stacking energy: -40.910 Base-Backbone interact. energy: -0.752 local terms energy: -71.340879 where: bonds (distance) C4'-P energy: -18.653 bonds (distance) P-C4' energy: -12.417 flat angles C4'-P-C4' energy: -20.908 flat angles P-C4'-P energy: -11.344 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: 10, replica: 3 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -141.258257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.258257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.329467 (E_RNA) where: Base-Base interactions energy: -73.406 where: short stacking energy: -41.944 Base-Backbone interact. energy: -0.188 local terms energy: -67.736075 where: bonds (distance) C4'-P energy: -17.626 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -14.555 flat angles P-C4'-P energy: -8.274 tors. eta vs tors. theta energy: -6.873 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: 1 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -231.451105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.451105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.471981 (E_RNA) where: Base-Base interactions energy: -132.610 where: short stacking energy: -88.261 Base-Backbone interact. energy: 1.802 local terms energy: -100.664478 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -21.163 flat angles C4'-P-C4' energy: -21.355 flat angles P-C4'-P energy: -14.958 tors. eta vs tors. theta energy: -21.488 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: 8 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -240.432563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.432563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.440119 (E_RNA) where: Base-Base interactions energy: -132.858 where: short stacking energy: -95.655 Base-Backbone interact. energy: -0.198 local terms energy: -107.383460 where: bonds (distance) C4'-P energy: -18.427 bonds (distance) P-C4' energy: -20.417 flat angles C4'-P-C4' energy: -20.591 flat angles P-C4'-P energy: -18.026 tors. eta vs tors. theta energy: -29.921 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: 6 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -218.253637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.253637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.334858 (E_RNA) where: Base-Base interactions energy: -127.268 where: short stacking energy: -83.302 Base-Backbone interact. energy: -0.245 local terms energy: -90.822104 where: bonds (distance) C4'-P energy: -15.966 bonds (distance) P-C4' energy: -20.986 flat angles C4'-P-C4' energy: -17.757 flat angles P-C4'-P energy: -15.710 tors. eta vs tors. theta energy: -20.403 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: 2 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -215.810100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.810100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.852222 (E_RNA) where: Base-Base interactions energy: -128.705 where: short stacking energy: -73.082 Base-Backbone interact. energy: 0.037 local terms energy: -87.184414 where: bonds (distance) C4'-P energy: -19.630 bonds (distance) P-C4' energy: -23.812 flat angles C4'-P-C4' energy: -20.095 flat angles P-C4'-P energy: -14.646 tors. eta vs tors. theta energy: -9.002 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: 7 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -174.617397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.617397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.617397 (E_RNA) where: Base-Base interactions energy: -93.441 where: short stacking energy: -50.504 Base-Backbone interact. energy: -0.113 local terms energy: -81.063337 where: bonds (distance) C4'-P energy: -17.414 bonds (distance) P-C4' energy: -18.538 flat angles C4'-P-C4' energy: -18.159 flat angles P-C4'-P energy: -16.637 tors. eta vs tors. theta energy: -10.316 Dist. restrs. and SS energy: -0.000 (S_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: 197 Temperature: 1.150000 Total energy: -160.639589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.639589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.734262 (E_RNA) where: Base-Base interactions energy: -79.855 where: short stacking energy: -55.004 Base-Backbone interact. energy: 0.514 local terms energy: -81.393543 where: bonds (distance) C4'-P energy: -17.718 bonds (distance) P-C4' energy: -21.485 flat angles C4'-P-C4' energy: -23.279 flat angles P-C4'-P energy: -4.514 tors. eta vs tors. theta energy: -14.398 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: 197 Temperature: 1.200000 Total energy: -169.825265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.825265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.081038 (E_RNA) where: Base-Base interactions energy: -99.173 where: short stacking energy: -56.402 Base-Backbone interact. energy: -0.066 local terms energy: -70.841959 where: bonds (distance) C4'-P energy: -20.144 bonds (distance) P-C4' energy: -13.064 flat angles C4'-P-C4' energy: -17.144 flat angles P-C4'-P energy: -12.097 tors. eta vs tors. theta energy: -8.393 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: 8, replica: 4 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -167.009038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.009038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.024322 (E_RNA) where: Base-Base interactions energy: -91.123 where: short stacking energy: -52.016 Base-Backbone interact. energy: 0.172 local terms energy: -76.074000 where: bonds (distance) C4'-P energy: -19.596 bonds (distance) P-C4' energy: -14.894 flat angles C4'-P-C4' energy: -16.769 flat angles P-C4'-P energy: -13.353 tors. eta vs tors. theta energy: -11.462 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: 197 Temperature: 1.300000 Total energy: -148.622071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.622071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.680485 (E_RNA) where: Base-Base interactions energy: -72.204 where: short stacking energy: -42.587 Base-Backbone interact. energy: -0.077 local terms energy: -76.399339 where: bonds (distance) C4'-P energy: -17.767 bonds (distance) P-C4' energy: -21.266 flat angles C4'-P-C4' energy: -18.992 flat angles P-C4'-P energy: -9.216 tors. eta vs tors. theta energy: -9.159 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: 3 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -136.450469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.450469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.496993 (E_RNA) where: Base-Base interactions energy: -66.628 where: short stacking energy: -35.409 Base-Backbone interact. energy: -0.214 local terms energy: -69.655230 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -16.988 flat angles C4'-P-C4' energy: -13.054 flat angles P-C4'-P energy: -10.765 tors. eta vs tors. theta energy: -8.389 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: 198 Temperature: 0.900000 Total energy: -252.329309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.329309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.354312 (E_RNA) where: Base-Base interactions energy: -141.165 where: short stacking energy: -93.117 Base-Backbone interact. energy: -0.224 local terms energy: -110.965754 where: bonds (distance) C4'-P energy: -22.381 bonds (distance) P-C4' energy: -24.228 flat angles C4'-P-C4' energy: -23.425 flat angles P-C4'-P energy: -15.997 tors. eta vs tors. theta energy: -24.935 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: 1 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -221.786856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.786856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.834749 (E_RNA) where: Base-Base interactions energy: -124.390 where: short stacking energy: -81.027 Base-Backbone interact. energy: -0.000 local terms energy: -97.444332 where: bonds (distance) C4'-P energy: -20.835 bonds (distance) P-C4' energy: -23.641 flat angles C4'-P-C4' energy: -19.635 flat angles P-C4'-P energy: -11.168 tors. eta vs tors. theta energy: -22.164 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: 6 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -201.706422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.706422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.764195 (E_RNA) where: Base-Base interactions energy: -112.815 where: short stacking energy: -69.513 Base-Backbone interact. energy: 0.468 local terms energy: -89.416738 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -22.763 flat angles C4'-P-C4' energy: -21.281 flat angles P-C4'-P energy: -8.510 tors. eta vs tors. theta energy: -14.731 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: 2 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -212.195690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.195690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.219852 (E_RNA) where: Base-Base interactions energy: -119.166 where: short stacking energy: -79.262 Base-Backbone interact. energy: -0.147 local terms energy: -92.907121 where: bonds (distance) C4'-P energy: -16.700 bonds (distance) P-C4' energy: -20.520 flat angles C4'-P-C4' energy: -22.110 flat angles P-C4'-P energy: -12.410 tors. eta vs tors. theta energy: -21.168 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: 7 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -174.087772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.087772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.087772 (E_RNA) where: Base-Base interactions energy: -79.856 where: short stacking energy: -51.443 Base-Backbone interact. energy: -0.161 local terms energy: -94.070893 where: bonds (distance) C4'-P energy: -21.038 bonds (distance) P-C4' energy: -23.636 flat angles C4'-P-C4' energy: -20.504 flat angles P-C4'-P energy: -18.647 tors. eta vs tors. theta energy: -10.247 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: 6, replica: 9 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -177.495847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.495847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.495847 (E_RNA) where: Base-Base interactions energy: -96.597 where: short stacking energy: -63.315 Base-Backbone interact. energy: -1.245 local terms energy: -79.653909 where: bonds (distance) C4'-P energy: -22.635 bonds (distance) P-C4' energy: -15.832 flat angles C4'-P-C4' energy: -17.056 flat angles P-C4'-P energy: -10.817 tors. eta vs tors. theta energy: -13.314 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: 4 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -160.209308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.209308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.209308 (E_RNA) where: Base-Base interactions energy: -85.977 where: short stacking energy: -49.878 Base-Backbone interact. energy: -0.486 local terms energy: -73.745951 where: bonds (distance) C4'-P energy: -12.025 bonds (distance) P-C4' energy: -21.432 flat angles C4'-P-C4' energy: -21.119 flat angles P-C4'-P energy: -11.277 tors. eta vs tors. theta energy: -7.893 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: 8, replica: 10 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -142.250614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.250614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.274803 (E_RNA) where: Base-Base interactions energy: -69.985 where: short stacking energy: -42.078 Base-Backbone interact. energy: -0.316 local terms energy: -71.973759 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -14.985 flat angles C4'-P-C4' energy: -21.566 flat angles P-C4'-P energy: -10.777 tors. eta vs tors. theta energy: -3.429 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: 3 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -147.941766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.941766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.941766 (E_RNA) where: Base-Base interactions energy: -81.851 where: short stacking energy: -51.182 Base-Backbone interact. energy: 0.241 local terms energy: -66.331750 where: bonds (distance) C4'-P energy: -19.404 bonds (distance) P-C4' energy: -17.132 flat angles C4'-P-C4' energy: -20.919 flat angles P-C4'-P energy: -2.498 tors. eta vs tors. theta energy: -6.378 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: 10, replica: 5 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -128.688558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.688558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.688558 (E_RNA) where: Base-Base interactions energy: -67.840 where: short stacking energy: -39.851 Base-Backbone interact. energy: -1.397 local terms energy: -59.450719 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -10.373 flat angles C4'-P-C4' energy: -17.918 flat angles P-C4'-P energy: -6.031 tors. eta vs tors. theta energy: -4.227 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: 1, replica: 8 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -239.020324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.020324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.031644 (E_RNA) where: Base-Base interactions energy: -143.053 where: short stacking energy: -95.312 Base-Backbone interact. energy: -0.096 local terms energy: -95.882832 where: bonds (distance) C4'-P energy: -20.006 bonds (distance) P-C4' energy: -21.091 flat angles C4'-P-C4' energy: -20.808 flat angles P-C4'-P energy: -9.814 tors. eta vs tors. theta energy: -24.163 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: 6 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -228.021985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.021985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.021985 (E_RNA) where: Base-Base interactions energy: -125.597 where: short stacking energy: -75.851 Base-Backbone interact. energy: -0.267 local terms energy: -102.157781 where: bonds (distance) C4'-P energy: -21.909 bonds (distance) P-C4' energy: -22.980 flat angles C4'-P-C4' energy: -21.742 flat angles P-C4'-P energy: -15.491 tors. eta vs tors. theta energy: -20.036 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: 3, replica: 1 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -214.806874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.806874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.931726 (E_RNA) where: Base-Base interactions energy: -121.713 where: short stacking energy: -82.109 Base-Backbone interact. energy: -0.397 local terms energy: -92.821551 where: bonds (distance) C4'-P energy: -17.265 bonds (distance) P-C4' energy: -18.244 flat angles C4'-P-C4' energy: -21.405 flat angles P-C4'-P energy: -16.521 tors. eta vs tors. theta energy: -19.386 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: 4, replica: 2 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -187.955357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.955357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.106255 (E_RNA) where: Base-Base interactions energy: -104.191 where: short stacking energy: -60.492 Base-Backbone interact. energy: -0.182 local terms energy: -83.733479 where: bonds (distance) C4'-P energy: -15.247 bonds (distance) P-C4' energy: -20.458 flat angles C4'-P-C4' energy: -18.355 flat angles P-C4'-P energy: -11.640 tors. eta vs tors. theta energy: -18.033 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: 7 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -184.250406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.250406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.280228 (E_RNA) where: Base-Base interactions energy: -94.119 where: short stacking energy: -49.715 Base-Backbone interact. energy: -0.116 local terms energy: -90.045622 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -23.731 flat angles C4'-P-C4' energy: -20.158 flat angles P-C4'-P energy: -10.501 tors. eta vs tors. theta energy: -12.522 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: 4 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -153.496293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.496293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.535798 (E_RNA) where: Base-Base interactions energy: -82.047 where: short stacking energy: -47.119 Base-Backbone interact. energy: -0.082 local terms energy: -71.406947 where: bonds (distance) C4'-P energy: -14.738 bonds (distance) P-C4' energy: -18.270 flat angles C4'-P-C4' energy: -20.149 flat angles P-C4'-P energy: -7.983 tors. eta vs tors. theta energy: -10.266 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: 7, replica: 9 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -161.451784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.451784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.476214 (E_RNA) where: Base-Base interactions energy: -81.072 where: short stacking energy: -52.368 Base-Backbone interact. energy: -0.050 local terms energy: -80.354022 where: bonds (distance) C4'-P energy: -18.774 bonds (distance) P-C4' energy: -18.536 flat angles C4'-P-C4' energy: -15.077 flat angles P-C4'-P energy: -16.486 tors. eta vs tors. theta energy: -11.481 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: 10 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -165.837292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.837292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.837292 (E_RNA) where: Base-Base interactions energy: -84.219 where: short stacking energy: -51.740 Base-Backbone interact. energy: -0.153 local terms energy: -81.464518 where: bonds (distance) C4'-P energy: -17.877 bonds (distance) P-C4' energy: -23.793 flat angles C4'-P-C4' energy: -21.173 flat angles P-C4'-P energy: -7.865 tors. eta vs tors. theta energy: -10.756 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: 9, replica: 3 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -141.903514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.903514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.903514 (E_RNA) where: Base-Base interactions energy: -71.365 where: short stacking energy: -34.647 Base-Backbone interact. energy: -0.313 local terms energy: -70.226154 where: bonds (distance) C4'-P energy: -19.808 bonds (distance) P-C4' energy: -14.141 flat angles C4'-P-C4' energy: -18.214 flat angles P-C4'-P energy: -17.367 tors. eta vs tors. theta energy: -0.696 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: 10, replica: 5 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -142.317240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.317240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.350562 (E_RNA) where: Base-Base interactions energy: -69.371 where: short stacking energy: -42.158 Base-Backbone interact. energy: 0.254 local terms energy: -73.232713 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -20.045 flat angles C4'-P-C4' energy: -16.480 flat angles P-C4'-P energy: -12.612 tors. eta vs tors. theta energy: -1.944 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: 200 Temperature: 0.900000 Total energy: -243.420976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.420976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.420976 (E_RNA) where: Base-Base interactions energy: -136.745 where: short stacking energy: -96.713 Base-Backbone interact. energy: -0.016 local terms energy: -106.659782 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -19.816 flat angles P-C4'-P energy: -11.914 tors. eta vs tors. theta energy: -27.200 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: 2, replica: 6 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -229.850402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.850402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.850402 (E_RNA) where: Base-Base interactions energy: -130.109 where: short stacking energy: -87.745 Base-Backbone interact. energy: -0.098 local terms energy: -99.643279 where: bonds (distance) C4'-P energy: -17.743 bonds (distance) P-C4' energy: -24.646 flat angles C4'-P-C4' energy: -20.834 flat angles P-C4'-P energy: -13.276 tors. eta vs tors. theta energy: -23.143 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: 3, replica: 2 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -204.355312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.355312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.357866 (E_RNA) where: Base-Base interactions energy: -124.067 where: short stacking energy: -70.387 Base-Backbone interact. energy: -0.298 local terms energy: -79.992586 where: bonds (distance) C4'-P energy: -19.113 bonds (distance) P-C4' energy: -19.950 flat angles C4'-P-C4' energy: -20.662 flat angles P-C4'-P energy: -8.640 tors. eta vs tors. theta energy: -11.627 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: 200 Temperature: 1.050000 Total energy: -187.955889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.955889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.064830 (E_RNA) where: Base-Base interactions energy: -109.516 where: short stacking energy: -59.731 Base-Backbone interact. energy: -0.365 local terms energy: -78.184425 where: bonds (distance) C4'-P energy: -18.786 bonds (distance) P-C4' energy: -16.285 flat angles C4'-P-C4' energy: -20.807 flat angles P-C4'-P energy: -9.891 tors. eta vs tors. theta energy: -12.416 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: 5, replica: 4 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -162.521214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.521214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.673343 (E_RNA) where: Base-Base interactions energy: -82.647 where: short stacking energy: -45.041 Base-Backbone interact. energy: -0.422 local terms energy: -79.603527 where: bonds (distance) C4'-P energy: -23.613 bonds (distance) P-C4' energy: -15.689 flat angles C4'-P-C4' energy: -22.018 flat angles P-C4'-P energy: -9.108 tors. eta vs tors. theta energy: -9.176 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: 6, replica: 7 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -178.485461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.485461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.485461 (E_RNA) where: Base-Base interactions energy: -98.258 where: short stacking energy: -65.926 Base-Backbone interact. energy: -0.184 local terms energy: -80.043857 where: bonds (distance) C4'-P energy: -19.549 bonds (distance) P-C4' energy: -20.709 flat angles C4'-P-C4' energy: -16.910 flat angles P-C4'-P energy: -8.047 tors. eta vs tors. theta energy: -14.829 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: 7, replica: 10 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -156.733304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.733304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.798784 (E_RNA) where: Base-Base interactions energy: -77.933 where: short stacking energy: -47.768 Base-Backbone interact. energy: -0.196 local terms energy: -78.670100 where: bonds (distance) C4'-P energy: -18.058 bonds (distance) P-C4' energy: -19.402 flat angles C4'-P-C4' energy: -16.684 flat angles P-C4'-P energy: -15.731 tors. eta vs tors. theta energy: -8.794 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: 9 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -139.322755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.322755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.381066 (E_RNA) where: Base-Base interactions energy: -67.549 where: short stacking energy: -40.864 Base-Backbone interact. energy: -0.426 local terms energy: -71.405430 where: bonds (distance) C4'-P energy: -16.825 bonds (distance) P-C4' energy: -25.160 flat angles C4'-P-C4' energy: -16.286 flat angles P-C4'-P energy: -10.004 tors. eta vs tors. theta energy: -3.129 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: 5 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -129.473839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.473839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.556986 (E_RNA) where: Base-Base interactions energy: -63.903 where: short stacking energy: -35.449 Base-Backbone interact. energy: -0.212 local terms energy: -65.442342 where: bonds (distance) C4'-P energy: -20.223 bonds (distance) P-C4' energy: -19.576 flat angles C4'-P-C4' energy: -14.364 flat angles P-C4'-P energy: -9.657 tors. eta vs tors. theta energy: -1.623 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: 3 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -147.955813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.955813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.280308 (E_RNA) where: Base-Base interactions energy: -67.812 where: short stacking energy: -37.113 Base-Backbone interact. energy: -0.341 local terms energy: -80.126944 where: bonds (distance) C4'-P energy: -18.512 bonds (distance) P-C4' energy: -20.895 flat angles C4'-P-C4' energy: -18.565 flat angles P-C4'-P energy: -13.300 tors. eta vs tors. theta energy: -8.855 Dist. restrs. and SS energy: 0.324 (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: 8 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -228.714432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.714432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.714432 (E_RNA) where: Base-Base interactions energy: -127.652 where: short stacking energy: -81.589 Base-Backbone interact. energy: -0.022 local terms energy: -101.040113 where: bonds (distance) C4'-P energy: -18.471 bonds (distance) P-C4' energy: -22.118 flat angles C4'-P-C4' energy: -23.559 flat angles P-C4'-P energy: -12.476 tors. eta vs tors. theta energy: -24.416 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: 2, replica: 2 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -240.450238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.450238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.498643 (E_RNA) where: Base-Base interactions energy: -135.880 where: short stacking energy: -94.095 Base-Backbone interact. energy: -0.117 local terms energy: -104.501926 where: bonds (distance) C4'-P energy: -20.098 bonds (distance) P-C4' energy: -19.209 flat angles C4'-P-C4' energy: -20.886 flat angles P-C4'-P energy: -15.643 tors. eta vs tors. theta energy: -28.665 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: 6 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -217.852989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.852989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.918840 (E_RNA) where: Base-Base interactions energy: -119.272 where: short stacking energy: -76.743 Base-Backbone interact. energy: 0.070 local terms energy: -98.716819 where: bonds (distance) C4'-P energy: -20.191 bonds (distance) P-C4' energy: -21.217 flat angles C4'-P-C4' energy: -19.676 flat angles P-C4'-P energy: -13.554 tors. eta vs tors. theta energy: -24.079 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: 4 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -195.919106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.919106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.919106 (E_RNA) where: Base-Base interactions energy: -107.388 where: short stacking energy: -64.390 Base-Backbone interact. energy: 2.954 local terms energy: -91.485408 where: bonds (distance) C4'-P energy: -19.074 bonds (distance) P-C4' energy: -20.464 flat angles C4'-P-C4' energy: -19.300 flat angles P-C4'-P energy: -13.292 tors. eta vs tors. theta energy: -19.355 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: 5, replica: 1 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -202.386248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.386248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.392585 (E_RNA) where: Base-Base interactions energy: -110.282 where: short stacking energy: -72.523 Base-Backbone interact. energy: -0.836 local terms energy: -91.274190 where: bonds (distance) C4'-P energy: -16.931 bonds (distance) P-C4' energy: -15.602 flat angles C4'-P-C4' energy: -20.772 flat angles P-C4'-P energy: -16.026 tors. eta vs tors. theta energy: -21.944 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: 7 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -174.624162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.624162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.636052 (E_RNA) where: Base-Base interactions energy: -94.573 where: short stacking energy: -56.544 Base-Backbone interact. energy: -0.155 local terms energy: -79.907658 where: bonds (distance) C4'-P energy: -12.988 bonds (distance) P-C4' energy: -21.886 flat angles C4'-P-C4' energy: -20.451 flat angles P-C4'-P energy: -13.438 tors. eta vs tors. theta energy: -11.145 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: 7, replica: 10 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -155.906150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.906150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.926303 (E_RNA) where: Base-Base interactions energy: -81.322 where: short stacking energy: -52.704 Base-Backbone interact. energy: -0.370 local terms energy: -74.233813 where: bonds (distance) C4'-P energy: -13.119 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -20.022 flat angles P-C4'-P energy: -8.471 tors. eta vs tors. theta energy: -7.723 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: 8, replica: 5 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -154.985646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.985646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.006664 (E_RNA) where: Base-Base interactions energy: -81.838 where: short stacking energy: -52.446 Base-Backbone interact. energy: -0.158 local terms energy: -73.010404 where: bonds (distance) C4'-P energy: -17.105 bonds (distance) P-C4' energy: -17.295 flat angles C4'-P-C4' energy: -20.844 flat angles P-C4'-P energy: -10.103 tors. eta vs tors. theta energy: -7.664 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: 9 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -133.325438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.325438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.325438 (E_RNA) where: Base-Base interactions energy: -70.460 where: short stacking energy: -42.064 Base-Backbone interact. energy: 3.295 local terms energy: -66.160682 where: bonds (distance) C4'-P energy: -14.143 bonds (distance) P-C4' energy: -14.329 flat angles C4'-P-C4' energy: -16.378 flat angles P-C4'-P energy: -17.355 tors. eta vs tors. theta energy: -3.955 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: 10, replica: 3 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -143.898740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.898740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.076775 (E_RNA) where: Base-Base interactions energy: -70.875 where: short stacking energy: -41.343 Base-Backbone interact. energy: -0.239 local terms energy: -72.963090 where: bonds (distance) C4'-P energy: -17.916 bonds (distance) P-C4' energy: -20.203 flat angles C4'-P-C4' energy: -16.675 flat angles P-C4'-P energy: -10.391 tors. eta vs tors. theta energy: -7.777 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: 202 Temperature: 0.900000 Total energy: -232.090914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.090914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.094637 (E_RNA) where: Base-Base interactions energy: -126.515 where: short stacking energy: -78.456 Base-Backbone interact. energy: -0.145 local terms energy: -105.434687 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -23.518 flat angles C4'-P-C4' energy: -20.022 flat angles P-C4'-P energy: -15.650 tors. eta vs tors. theta energy: -25.153 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: 8 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -234.514586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.514586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.538259 (E_RNA) where: Base-Base interactions energy: -131.222 where: short stacking energy: -86.779 Base-Backbone interact. energy: -0.001 local terms energy: -103.315459 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -19.832 flat angles C4'-P-C4' energy: -21.700 flat angles P-C4'-P energy: -18.416 tors. eta vs tors. theta energy: -21.150 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: 202 Temperature: 1.000000 Total energy: -230.817316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.817316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.844799 (E_RNA) where: Base-Base interactions energy: -129.518 where: short stacking energy: -86.035 Base-Backbone interact. energy: -0.017 local terms energy: -101.309925 where: bonds (distance) C4'-P energy: -15.209 bonds (distance) P-C4' energy: -22.416 flat angles C4'-P-C4' energy: -22.676 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: -23.957 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: 4 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -190.411727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.411727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.411727 (E_RNA) where: Base-Base interactions energy: -102.735 where: short stacking energy: -58.096 Base-Backbone interact. energy: -0.060 local terms energy: -87.617422 where: bonds (distance) C4'-P energy: -21.777 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -20.095 flat angles P-C4'-P energy: -8.614 tors. eta vs tors. theta energy: -13.130 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: 1 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -180.960563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.960563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.989538 (E_RNA) where: Base-Base interactions energy: -97.172 where: short stacking energy: -66.281 Base-Backbone interact. energy: -0.116 local terms energy: -83.700731 where: bonds (distance) C4'-P energy: -19.114 bonds (distance) P-C4' energy: -19.558 flat angles C4'-P-C4' energy: -18.337 flat angles P-C4'-P energy: -15.212 tors. eta vs tors. theta energy: -11.479 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: 202 Temperature: 1.150000 Total energy: -177.601042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.601042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.702106 (E_RNA) where: Base-Base interactions energy: -95.621 where: short stacking energy: -60.918 Base-Backbone interact. energy: -0.060 local terms energy: -82.020771 where: bonds (distance) C4'-P energy: -15.843 bonds (distance) P-C4' energy: -19.589 flat angles C4'-P-C4' energy: -18.430 flat angles P-C4'-P energy: -15.879 tors. eta vs tors. theta energy: -12.280 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: 7, replica: 10 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -168.058623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.058623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.058623 (E_RNA) where: Base-Base interactions energy: -90.794 where: short stacking energy: -50.831 Base-Backbone interact. energy: 1.229 local terms energy: -78.493867 where: bonds (distance) C4'-P energy: -21.464 bonds (distance) P-C4' energy: -21.414 flat angles C4'-P-C4' energy: -10.749 flat angles P-C4'-P energy: -8.380 tors. eta vs tors. theta energy: -16.487 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: 5 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -148.086111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.086111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.086687 (E_RNA) where: Base-Base interactions energy: -64.657 where: short stacking energy: -35.419 Base-Backbone interact. energy: 0.194 local terms energy: -83.623799 where: bonds (distance) C4'-P energy: -19.916 bonds (distance) P-C4' energy: -19.071 flat angles C4'-P-C4' energy: -20.215 flat angles P-C4'-P energy: -16.229 tors. eta vs tors. theta energy: -8.194 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: 202 Temperature: 1.300000 Total energy: -146.198274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.198274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.198274 (E_RNA) where: Base-Base interactions energy: -78.197 where: short stacking energy: -49.323 Base-Backbone interact. energy: 0.053 local terms energy: -68.054205 where: bonds (distance) C4'-P energy: -16.526 bonds (distance) P-C4' energy: -19.869 flat angles C4'-P-C4' energy: -20.441 flat angles P-C4'-P energy: -5.181 tors. eta vs tors. theta energy: -6.038 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: 9 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -132.012628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.012628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.012628 (E_RNA) where: Base-Base interactions energy: -61.003 where: short stacking energy: -32.523 Base-Backbone interact. energy: -0.154 local terms energy: -70.855347 where: bonds (distance) C4'-P energy: -20.578 bonds (distance) P-C4' energy: -18.696 flat angles C4'-P-C4' energy: -22.565 flat angles P-C4'-P energy: -12.989 tors. eta vs tors. theta energy: 3.973 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: 1, replica: 2 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -222.654070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.654070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.701825 (E_RNA) where: Base-Base interactions energy: -128.037 where: short stacking energy: -78.278 Base-Backbone interact. energy: -0.117 local terms energy: -94.548428 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -19.005 flat angles C4'-P-C4' energy: -24.338 flat angles P-C4'-P energy: -12.320 tors. eta vs tors. theta energy: -15.099 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: 8 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -223.988948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.988948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.010377 (E_RNA) where: Base-Base interactions energy: -125.791 where: short stacking energy: -87.174 Base-Backbone interact. energy: -0.353 local terms energy: -97.866358 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -22.102 flat angles C4'-P-C4' energy: -16.143 flat angles P-C4'-P energy: -16.172 tors. eta vs tors. theta energy: -22.477 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: 6 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -210.636817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.636817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.661754 (E_RNA) where: Base-Base interactions energy: -117.163 where: short stacking energy: -75.090 Base-Backbone interact. energy: -0.089 local terms energy: -93.410088 where: bonds (distance) C4'-P energy: -19.105 bonds (distance) P-C4' energy: -21.352 flat angles C4'-P-C4' energy: -18.163 flat angles P-C4'-P energy: -11.765 tors. eta vs tors. theta energy: -23.025 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: 1 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -171.173330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.173330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.174078 (E_RNA) where: Base-Base interactions energy: -96.416 where: short stacking energy: -57.488 Base-Backbone interact. energy: -0.201 local terms energy: -74.556900 where: bonds (distance) C4'-P energy: -20.219 bonds (distance) P-C4' energy: -16.249 flat angles C4'-P-C4' energy: -16.290 flat angles P-C4'-P energy: -14.282 tors. eta vs tors. theta energy: -7.517 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: 4 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -172.948922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.948922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.979815 (E_RNA) where: Base-Base interactions energy: -93.184 where: short stacking energy: -64.647 Base-Backbone interact. energy: -0.125 local terms energy: -79.670456 where: bonds (distance) C4'-P energy: -18.205 bonds (distance) P-C4' energy: -20.257 flat angles C4'-P-C4' energy: -21.909 flat angles P-C4'-P energy: -8.196 tors. eta vs tors. theta energy: -11.103 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: 7 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -179.962693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.962693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.021731 (E_RNA) where: Base-Base interactions energy: -94.795 where: short stacking energy: -53.100 Base-Backbone interact. energy: -0.103 local terms energy: -85.124131 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -21.142 flat angles C4'-P-C4' energy: -15.337 flat angles P-C4'-P energy: -12.927 tors. eta vs tors. theta energy: -13.822 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: 203 Temperature: 1.200000 Total energy: -166.768970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.768970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.768970 (E_RNA) where: Base-Base interactions energy: -85.600 where: short stacking energy: -49.067 Base-Backbone interact. energy: -0.205 local terms energy: -80.964101 where: bonds (distance) C4'-P energy: -15.324 bonds (distance) P-C4' energy: -22.067 flat angles C4'-P-C4' energy: -18.306 flat angles P-C4'-P energy: -17.442 tors. eta vs tors. theta energy: -7.826 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: 3 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -166.800205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.800205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.807267 (E_RNA) where: Base-Base interactions energy: -85.521 where: short stacking energy: -56.962 Base-Backbone interact. energy: 0.089 local terms energy: -81.375625 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -19.950 flat angles C4'-P-C4' energy: -18.792 flat angles P-C4'-P energy: -8.782 tors. eta vs tors. theta energy: -13.467 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: 5 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -140.138853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.138853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.219403 (E_RNA) where: Base-Base interactions energy: -77.285 where: short stacking energy: -49.754 Base-Backbone interact. energy: -0.641 local terms energy: -62.293484 where: bonds (distance) C4'-P energy: -17.751 bonds (distance) P-C4' energy: -15.050 flat angles C4'-P-C4' energy: -17.923 flat angles P-C4'-P energy: -4.496 tors. eta vs tors. theta energy: -7.074 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: 9 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -128.268495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.268495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.268495 (E_RNA) where: Base-Base interactions energy: -69.734 where: short stacking energy: -35.224 Base-Backbone interact. energy: -0.480 local terms energy: -58.053767 where: bonds (distance) C4'-P energy: -14.972 bonds (distance) P-C4' energy: -15.533 flat angles C4'-P-C4' energy: -14.287 flat angles P-C4'-P energy: -5.950 tors. eta vs tors. theta energy: -7.313 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: 1, replica: 8 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -236.947559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.947559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.021346 (E_RNA) where: Base-Base interactions energy: -129.228 where: short stacking energy: -86.523 Base-Backbone interact. energy: -0.001 local terms energy: -107.792850 where: bonds (distance) C4'-P energy: -24.324 bonds (distance) P-C4' energy: -22.248 flat angles C4'-P-C4' energy: -20.408 flat angles P-C4'-P energy: -15.946 tors. eta vs tors. theta energy: -24.867 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: 2, replica: 2 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -225.574720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.574720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.626606 (E_RNA) where: Base-Base interactions energy: -132.674 where: short stacking energy: -92.912 Base-Backbone interact. energy: -0.029 local terms energy: -92.923425 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -19.932 flat angles C4'-P-C4' energy: -21.795 flat angles P-C4'-P energy: -10.402 tors. eta vs tors. theta energy: -20.145 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: 6 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -210.369719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.369719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.398492 (E_RNA) where: Base-Base interactions energy: -112.988 where: short stacking energy: -62.131 Base-Backbone interact. energy: -0.113 local terms energy: -97.297891 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -25.473 flat angles C4'-P-C4' energy: -19.960 flat angles P-C4'-P energy: -11.946 tors. eta vs tors. theta energy: -16.375 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: 204 Temperature: 1.050000 Total energy: -194.023423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.023423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.089914 (E_RNA) where: Base-Base interactions energy: -102.290 where: short stacking energy: -78.580 Base-Backbone interact. energy: -0.046 local terms energy: -91.754226 where: bonds (distance) C4'-P energy: -15.872 bonds (distance) P-C4' energy: -22.138 flat angles C4'-P-C4' energy: -22.813 flat angles P-C4'-P energy: -10.501 tors. eta vs tors. theta energy: -20.430 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: 204 Temperature: 1.100000 Total energy: -184.182400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.182400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.182400 (E_RNA) where: Base-Base interactions energy: -94.433 where: short stacking energy: -63.521 Base-Backbone interact. energy: -0.234 local terms energy: -89.515003 where: bonds (distance) C4'-P energy: -19.602 bonds (distance) P-C4' energy: -21.937 flat angles C4'-P-C4' energy: -15.542 flat angles P-C4'-P energy: -16.080 tors. eta vs tors. theta energy: -16.354 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: 6, replica: 4 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -177.005657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.005657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.005657 (E_RNA) where: Base-Base interactions energy: -93.910 where: short stacking energy: -57.515 Base-Backbone interact. energy: 2.196 local terms energy: -85.292231 where: bonds (distance) C4'-P energy: -18.611 bonds (distance) P-C4' energy: -22.673 flat angles C4'-P-C4' energy: -19.996 flat angles P-C4'-P energy: -7.719 tors. eta vs tors. theta energy: -16.293 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: 7, replica: 3 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -168.974380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.974380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.974914 (E_RNA) where: Base-Base interactions energy: -84.882 where: short stacking energy: -49.617 Base-Backbone interact. energy: -0.178 local terms energy: -83.915225 where: bonds (distance) C4'-P energy: -17.216 bonds (distance) P-C4' energy: -21.215 flat angles C4'-P-C4' energy: -23.158 flat angles P-C4'-P energy: -11.712 tors. eta vs tors. theta energy: -10.614 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: 204 Temperature: 1.250000 Total energy: -158.493035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.493035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.946322 (E_RNA) where: Base-Base interactions energy: -77.733 where: short stacking energy: -45.354 Base-Backbone interact. energy: -0.194 local terms energy: -81.019733 where: bonds (distance) C4'-P energy: -18.889 bonds (distance) P-C4' energy: -17.844 flat angles C4'-P-C4' energy: -20.631 flat angles P-C4'-P energy: -13.336 tors. eta vs tors. theta energy: -10.320 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -143.860192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.860192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.868955 (E_RNA) where: Base-Base interactions energy: -80.906 where: short stacking energy: -49.296 Base-Backbone interact. energy: 0.139 local terms energy: -63.102345 where: bonds (distance) C4'-P energy: -10.318 bonds (distance) P-C4' energy: -20.754 flat angles C4'-P-C4' energy: -10.506 flat angles P-C4'-P energy: -11.584 tors. eta vs tors. theta energy: -9.941 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: 204 Temperature: 1.350000 Total energy: -147.246572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.246572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.335901 (E_RNA) where: Base-Base interactions energy: -79.247 where: short stacking energy: -53.238 Base-Backbone interact. energy: -0.178 local terms energy: -67.910563 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -18.462 flat angles C4'-P-C4' energy: -15.634 flat angles P-C4'-P energy: -6.996 tors. eta vs tors. theta energy: -6.541 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: 8 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -244.378726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.378726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.378726 (E_RNA) where: Base-Base interactions energy: -134.177 where: short stacking energy: -91.352 Base-Backbone interact. energy: -0.002 local terms energy: -110.199489 where: bonds (distance) C4'-P energy: -22.739 bonds (distance) P-C4' energy: -22.711 flat angles C4'-P-C4' energy: -23.347 flat angles P-C4'-P energy: -15.291 tors. eta vs tors. theta energy: -26.111 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: 2, replica: 6 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -220.743998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.743998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.799301 (E_RNA) where: Base-Base interactions energy: -126.596 where: short stacking energy: -79.939 Base-Backbone interact. energy: 0.788 local terms energy: -94.991241 where: bonds (distance) C4'-P energy: -17.395 bonds (distance) P-C4' energy: -19.765 flat angles C4'-P-C4' energy: -24.961 flat angles P-C4'-P energy: -12.588 tors. eta vs tors. theta energy: -20.282 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: 3, replica: 2 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -219.961603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.961603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.973503 (E_RNA) where: Base-Base interactions energy: -121.559 where: short stacking energy: -79.907 Base-Backbone interact. energy: -0.253 local terms energy: -98.161622 where: bonds (distance) C4'-P energy: -21.588 bonds (distance) P-C4' energy: -20.035 flat angles C4'-P-C4' energy: -19.805 flat angles P-C4'-P energy: -12.827 tors. eta vs tors. theta energy: -23.906 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: 7 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -189.772250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.772250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.772250 (E_RNA) where: Base-Base interactions energy: -94.994 where: short stacking energy: -66.345 Base-Backbone interact. energy: -0.312 local terms energy: -94.465680 where: bonds (distance) C4'-P energy: -22.592 bonds (distance) P-C4' energy: -19.845 flat angles C4'-P-C4' energy: -22.234 flat angles P-C4'-P energy: -14.167 tors. eta vs tors. theta energy: -15.627 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: 5, replica: 1 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -174.173461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.173461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.232647 (E_RNA) where: Base-Base interactions energy: -98.561 where: short stacking energy: -56.334 Base-Backbone interact. energy: -0.299 local terms energy: -75.372046 where: bonds (distance) C4'-P energy: -18.083 bonds (distance) P-C4' energy: -18.649 flat angles C4'-P-C4' energy: -19.414 flat angles P-C4'-P energy: -10.555 tors. eta vs tors. theta energy: -8.671 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: 3 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -163.257901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.257901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.339604 (E_RNA) where: Base-Base interactions energy: -82.039 where: short stacking energy: -47.402 Base-Backbone interact. energy: 0.524 local terms energy: -81.824840 where: bonds (distance) C4'-P energy: -21.341 bonds (distance) P-C4' energy: -18.237 flat angles C4'-P-C4' energy: -23.043 flat angles P-C4'-P energy: -8.267 tors. eta vs tors. theta energy: -10.936 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: 7, replica: 4 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -165.778544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.778544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.778544 (E_RNA) where: Base-Base interactions energy: -86.095 where: short stacking energy: -51.389 Base-Backbone interact. energy: -0.413 local terms energy: -79.270660 where: bonds (distance) C4'-P energy: -16.282 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -19.757 flat angles P-C4'-P energy: -10.367 tors. eta vs tors. theta energy: -8.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -158.469178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.469178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.469178 (E_RNA) where: Base-Base interactions energy: -73.824 where: short stacking energy: -46.058 Base-Backbone interact. energy: -0.554 local terms energy: -84.091439 where: bonds (distance) C4'-P energy: -19.949 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -17.288 flat angles P-C4'-P energy: -14.798 tors. eta vs tors. theta energy: -9.474 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: 9, replica: 10 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -146.808119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.808119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.835808 (E_RNA) where: Base-Base interactions energy: -68.846 where: short stacking energy: -38.661 Base-Backbone interact. energy: 0.587 local terms energy: -78.577673 where: bonds (distance) C4'-P energy: -17.160 bonds (distance) P-C4' energy: -22.764 flat angles C4'-P-C4' energy: -17.860 flat angles P-C4'-P energy: -14.981 tors. eta vs tors. theta energy: -5.813 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: 5 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -133.114986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.114986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.121678 (E_RNA) where: Base-Base interactions energy: -73.087 where: short stacking energy: -39.834 Base-Backbone interact. energy: -0.417 local terms energy: -59.617136 where: bonds (distance) C4'-P energy: -16.033 bonds (distance) P-C4' energy: -13.744 flat angles C4'-P-C4' energy: -13.659 flat angles P-C4'-P energy: -15.028 tors. eta vs tors. theta energy: -1.153 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: 8 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -242.541808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.541808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.544457 (E_RNA) where: Base-Base interactions energy: -139.406 where: short stacking energy: -92.621 Base-Backbone interact. energy: -0.068 local terms energy: -103.070331 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -19.189 flat angles C4'-P-C4' energy: -18.524 flat angles P-C4'-P energy: -13.477 tors. eta vs tors. theta energy: -29.518 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: 6 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -224.880239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.880239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.896225 (E_RNA) where: Base-Base interactions energy: -130.186 where: short stacking energy: -76.708 Base-Backbone interact. energy: -0.046 local terms energy: -94.663538 where: bonds (distance) C4'-P energy: -15.751 bonds (distance) P-C4' energy: -24.201 flat angles C4'-P-C4' energy: -22.983 flat angles P-C4'-P energy: -12.494 tors. eta vs tors. theta energy: -19.234 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: 2 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -206.702535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.702535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.702535 (E_RNA) where: Base-Base interactions energy: -116.552 where: short stacking energy: -77.087 Base-Backbone interact. energy: 2.040 local terms energy: -92.191376 where: bonds (distance) C4'-P energy: -18.702 bonds (distance) P-C4' energy: -20.895 flat angles C4'-P-C4' energy: -21.492 flat angles P-C4'-P energy: -11.452 tors. eta vs tors. theta energy: -19.650 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: 206 Temperature: 1.050000 Total energy: -203.344234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.344234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.344234 (E_RNA) where: Base-Base interactions energy: -111.187 where: short stacking energy: -78.688 Base-Backbone interact. energy: -0.051 local terms energy: -92.106661 where: bonds (distance) C4'-P energy: -17.859 bonds (distance) P-C4' energy: -21.232 flat angles C4'-P-C4' energy: -21.051 flat angles P-C4'-P energy: -12.854 tors. eta vs tors. theta energy: -19.111 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: 5, replica: 1 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -184.739736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.739736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.747667 (E_RNA) where: Base-Base interactions energy: -95.809 where: short stacking energy: -51.690 Base-Backbone interact. energy: 0.618 local terms energy: -89.557447 where: bonds (distance) C4'-P energy: -18.080 bonds (distance) P-C4' energy: -21.116 flat angles C4'-P-C4' energy: -18.463 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: -13.230 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: 3 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -176.835587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.835587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.835587 (E_RNA) where: Base-Base interactions energy: -90.528 where: short stacking energy: -57.251 Base-Backbone interact. energy: -0.083 local terms energy: -86.223871 where: bonds (distance) C4'-P energy: -19.221 bonds (distance) P-C4' energy: -20.996 flat angles C4'-P-C4' energy: -17.116 flat angles P-C4'-P energy: -10.777 tors. eta vs tors. theta energy: -18.115 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: 7, replica: 9 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -168.855034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.855034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.855034 (E_RNA) where: Base-Base interactions energy: -96.792 where: short stacking energy: -62.915 Base-Backbone interact. energy: -0.595 local terms energy: -71.467404 where: bonds (distance) C4'-P energy: -11.922 bonds (distance) P-C4' energy: -19.084 flat angles C4'-P-C4' energy: -18.573 flat angles P-C4'-P energy: -10.534 tors. eta vs tors. theta energy: -11.356 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: 8, replica: 4 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -175.330691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.330691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.441726 (E_RNA) where: Base-Base interactions energy: -97.426 where: short stacking energy: -67.403 Base-Backbone interact. energy: -0.188 local terms energy: -77.827949 where: bonds (distance) C4'-P energy: -13.810 bonds (distance) P-C4' energy: -15.829 flat angles C4'-P-C4' energy: -17.346 flat angles P-C4'-P energy: -13.392 tors. eta vs tors. theta energy: -17.451 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: 5 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -148.819057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.819057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.882401 (E_RNA) where: Base-Base interactions energy: -72.898 where: short stacking energy: -45.672 Base-Backbone interact. energy: 0.182 local terms energy: -76.167209 where: bonds (distance) C4'-P energy: -16.091 bonds (distance) P-C4' energy: -19.330 flat angles C4'-P-C4' energy: -21.605 flat angles P-C4'-P energy: -13.612 tors. eta vs tors. theta energy: -5.530 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: 10 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -156.890776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.890776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.949934 (E_RNA) where: Base-Base interactions energy: -78.654 where: short stacking energy: -46.175 Base-Backbone interact. energy: -0.261 local terms energy: -78.035195 where: bonds (distance) C4'-P energy: -17.883 bonds (distance) P-C4' energy: -20.128 flat angles C4'-P-C4' energy: -17.847 flat angles P-C4'-P energy: -9.495 tors. eta vs tors. theta energy: -12.682 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: 8 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -251.125818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.125818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.125818 (E_RNA) where: Base-Base interactions energy: -136.513 where: short stacking energy: -90.457 Base-Backbone interact. energy: 0.393 local terms energy: -115.005673 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -23.210 flat angles C4'-P-C4' energy: -23.603 flat angles P-C4'-P energy: -17.819 tors. eta vs tors. theta energy: -28.300 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: 2, replica: 2 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -225.758924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.758924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.845541 (E_RNA) where: Base-Base interactions energy: -125.922 where: short stacking energy: -85.232 Base-Backbone interact. energy: -0.102 local terms energy: -99.821852 where: bonds (distance) C4'-P energy: -16.075 bonds (distance) P-C4' energy: -18.937 flat angles C4'-P-C4' energy: -23.264 flat angles P-C4'-P energy: -15.969 tors. eta vs tors. theta energy: -25.575 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: 6 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -214.423088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.423088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.548488 (E_RNA) where: Base-Base interactions energy: -119.511 where: short stacking energy: -74.587 Base-Backbone interact. energy: -0.062 local terms energy: -94.975028 where: bonds (distance) C4'-P energy: -18.447 bonds (distance) P-C4' energy: -18.602 flat angles C4'-P-C4' energy: -23.731 flat angles P-C4'-P energy: -14.083 tors. eta vs tors. theta energy: -20.111 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: 4, replica: 1 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -189.211933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.211933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.508899 (E_RNA) where: Base-Base interactions energy: -105.858 where: short stacking energy: -52.637 Base-Backbone interact. energy: -0.207 local terms energy: -83.444729 where: bonds (distance) C4'-P energy: -21.849 bonds (distance) P-C4' energy: -17.849 flat angles C4'-P-C4' energy: -16.559 flat angles P-C4'-P energy: -17.625 tors. eta vs tors. theta energy: -9.563 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: 5, replica: 7 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -175.358870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.358870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.367395 (E_RNA) where: Base-Base interactions energy: -100.737 where: short stacking energy: -62.590 Base-Backbone interact. energy: -0.278 local terms energy: -74.352782 where: bonds (distance) C4'-P energy: -18.874 bonds (distance) P-C4' energy: -17.203 flat angles C4'-P-C4' energy: -18.675 flat angles P-C4'-P energy: -11.018 tors. eta vs tors. theta energy: -8.582 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: 3 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -185.341195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.341195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.405574 (E_RNA) where: Base-Base interactions energy: -103.294 where: short stacking energy: -63.111 Base-Backbone interact. energy: -0.154 local terms energy: -81.957064 where: bonds (distance) C4'-P energy: -17.460 bonds (distance) P-C4' energy: -18.185 flat angles C4'-P-C4' energy: -19.186 flat angles P-C4'-P energy: -11.996 tors. eta vs tors. theta energy: -15.130 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: 9 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -163.168835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.168835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.168835 (E_RNA) where: Base-Base interactions energy: -88.839 where: short stacking energy: -47.056 Base-Backbone interact. energy: -0.181 local terms energy: -74.149269 where: bonds (distance) C4'-P energy: -21.584 bonds (distance) P-C4' energy: -17.176 flat angles C4'-P-C4' energy: -16.486 flat angles P-C4'-P energy: -11.028 tors. eta vs tors. theta energy: -7.875 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: 8, replica: 4 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -150.355188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.355188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.365064 (E_RNA) where: Base-Base interactions energy: -76.339 where: short stacking energy: -47.014 Base-Backbone interact. energy: -0.253 local terms energy: -73.773889 where: bonds (distance) C4'-P energy: -18.410 bonds (distance) P-C4' energy: -17.512 flat angles C4'-P-C4' energy: -19.755 flat angles P-C4'-P energy: -9.627 tors. eta vs tors. theta energy: -8.470 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: 5 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -149.395841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.395841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.437387 (E_RNA) where: Base-Base interactions energy: -85.284 where: short stacking energy: -47.182 Base-Backbone interact. energy: -0.173 local terms energy: -63.979937 where: bonds (distance) C4'-P energy: -17.539 bonds (distance) P-C4' energy: -19.024 flat angles C4'-P-C4' energy: -15.171 flat angles P-C4'-P energy: -6.811 tors. eta vs tors. theta energy: -5.435 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: 10 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -139.346894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.346894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.346894 (E_RNA) where: Base-Base interactions energy: -67.997 where: short stacking energy: -34.245 Base-Backbone interact. energy: -0.469 local terms energy: -70.880502 where: bonds (distance) C4'-P energy: -12.995 bonds (distance) P-C4' energy: -21.788 flat angles C4'-P-C4' energy: -15.488 flat angles P-C4'-P energy: -14.827 tors. eta vs tors. theta energy: -5.783 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: 1, replica: 8 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -243.933453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.933453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.987646 (E_RNA) where: Base-Base interactions energy: -139.579 where: short stacking energy: -87.354 Base-Backbone interact. energy: -0.129 local terms energy: -104.280158 where: bonds (distance) C4'-P energy: -21.549 bonds (distance) P-C4' energy: -21.533 flat angles C4'-P-C4' energy: -22.049 flat angles P-C4'-P energy: -14.121 tors. eta vs tors. theta energy: -25.029 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: 2, replica: 2 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -226.289451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.289451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.289451 (E_RNA) where: Base-Base interactions energy: -129.145 where: short stacking energy: -88.633 Base-Backbone interact. energy: -0.136 local terms energy: -97.008499 where: bonds (distance) C4'-P energy: -15.304 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -23.770 flat angles P-C4'-P energy: -12.997 tors. eta vs tors. theta energy: -20.821 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: 3, replica: 6 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -213.739001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.739001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.739001 (E_RNA) where: Base-Base interactions energy: -108.532 where: short stacking energy: -63.755 Base-Backbone interact. energy: -0.390 local terms energy: -104.817197 where: bonds (distance) C4'-P energy: -23.004 bonds (distance) P-C4' energy: -26.651 flat angles C4'-P-C4' energy: -22.099 flat angles P-C4'-P energy: -14.798 tors. eta vs tors. theta energy: -18.265 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: 1 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -202.513002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.513002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.538176 (E_RNA) where: Base-Base interactions energy: -111.254 where: short stacking energy: -63.265 Base-Backbone interact. energy: -0.197 local terms energy: -91.086751 where: bonds (distance) C4'-P energy: -16.820 bonds (distance) P-C4' energy: -22.576 flat angles C4'-P-C4' energy: -21.585 flat angles P-C4'-P energy: -12.731 tors. eta vs tors. theta energy: -17.375 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: 208 Temperature: 1.100000 Total energy: -194.652441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.652441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.681218 (E_RNA) where: Base-Base interactions energy: -105.914 where: short stacking energy: -62.166 Base-Backbone interact. energy: -0.098 local terms energy: -88.669698 where: bonds (distance) C4'-P energy: -19.150 bonds (distance) P-C4' energy: -22.663 flat angles C4'-P-C4' energy: -19.460 flat angles P-C4'-P energy: -12.739 tors. eta vs tors. theta energy: -14.658 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: 208 Temperature: 1.150000 Total energy: -182.373854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.373854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.373854 (E_RNA) where: Base-Base interactions energy: -101.861 where: short stacking energy: -59.949 Base-Backbone interact. energy: -0.074 local terms energy: -80.438459 where: bonds (distance) C4'-P energy: -15.612 bonds (distance) P-C4' energy: -20.191 flat angles C4'-P-C4' energy: -21.667 flat angles P-C4'-P energy: -10.476 tors. eta vs tors. theta energy: -12.492 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: 7, replica: 4 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -168.135141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.135141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.135141 (E_RNA) where: Base-Base interactions energy: -100.757 where: short stacking energy: -64.655 Base-Backbone interact. energy: -0.223 local terms energy: -67.154724 where: bonds (distance) C4'-P energy: -15.607 bonds (distance) P-C4' energy: -14.136 flat angles C4'-P-C4' energy: -14.283 flat angles P-C4'-P energy: -13.188 tors. eta vs tors. theta energy: -9.941 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: 8, replica: 9 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -150.948358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.948358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.948358 (E_RNA) where: Base-Base interactions energy: -74.465 where: short stacking energy: -44.074 Base-Backbone interact. energy: 1.363 local terms energy: -77.845983 where: bonds (distance) C4'-P energy: -17.970 bonds (distance) P-C4' energy: -18.163 flat angles C4'-P-C4' energy: -17.684 flat angles P-C4'-P energy: -16.863 tors. eta vs tors. theta energy: -7.166 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: 9, replica: 5 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -161.870438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.870438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.198352 (E_RNA) where: Base-Base interactions energy: -90.343 where: short stacking energy: -44.540 Base-Backbone interact. energy: 0.407 local terms energy: -72.263208 where: bonds (distance) C4'-P energy: -19.523 bonds (distance) P-C4' energy: -16.943 flat angles C4'-P-C4' energy: -16.423 flat angles P-C4'-P energy: -14.143 tors. eta vs tors. theta energy: -5.232 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -125.465197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.465197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.465197 (E_RNA) where: Base-Base interactions energy: -57.893 where: short stacking energy: -27.028 Base-Backbone interact. energy: 0.401 local terms energy: -67.973529 where: bonds (distance) C4'-P energy: -19.043 bonds (distance) P-C4' energy: -21.853 flat angles C4'-P-C4' energy: -14.879 flat angles P-C4'-P energy: -13.740 tors. eta vs tors. theta energy: 1.542 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -237.083669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.083669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.087251 (E_RNA) where: Base-Base interactions energy: -134.620 where: short stacking energy: -93.419 Base-Backbone interact. energy: 0.079 local terms energy: -102.546178 where: bonds (distance) C4'-P energy: -18.430 bonds (distance) P-C4' energy: -22.077 flat angles C4'-P-C4' energy: -20.660 flat angles P-C4'-P energy: -15.767 tors. eta vs tors. theta energy: -25.613 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: 6 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -224.944915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.944915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.944915 (E_RNA) where: Base-Base interactions energy: -127.280 where: short stacking energy: -83.174 Base-Backbone interact. energy: -0.215 local terms energy: -97.449951 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -19.024 flat angles C4'-P-C4' energy: -21.186 flat angles P-C4'-P energy: -14.111 tors. eta vs tors. theta energy: -21.775 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: 3, replica: 2 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -210.967162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.967162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.967162 (E_RNA) where: Base-Base interactions energy: -118.968 where: short stacking energy: -74.238 Base-Backbone interact. energy: -0.096 local terms energy: -91.903532 where: bonds (distance) C4'-P energy: -19.783 bonds (distance) P-C4' energy: -24.149 flat angles C4'-P-C4' energy: -17.991 flat angles P-C4'-P energy: -12.296 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: 4, replica: 3 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -207.303339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.303339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.326038 (E_RNA) where: Base-Base interactions energy: -112.654 where: short stacking energy: -72.186 Base-Backbone interact. energy: 0.154 local terms energy: -94.825740 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -17.854 flat angles C4'-P-C4' energy: -24.128 flat angles P-C4'-P energy: -11.328 tors. eta vs tors. theta energy: -19.501 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: 1 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -198.198433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.198433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.198433 (E_RNA) where: Base-Base interactions energy: -121.560 where: short stacking energy: -67.015 Base-Backbone interact. energy: -0.858 local terms energy: -75.781046 where: bonds (distance) C4'-P energy: -16.283 bonds (distance) P-C4' energy: -21.962 flat angles C4'-P-C4' energy: -14.729 flat angles P-C4'-P energy: -7.768 tors. eta vs tors. theta energy: -15.039 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: 6, replica: 7 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -176.151231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.151231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.226975 (E_RNA) where: Base-Base interactions energy: -89.924 where: short stacking energy: -57.680 Base-Backbone interact. energy: -0.440 local terms energy: -85.863670 where: bonds (distance) C4'-P energy: -13.163 bonds (distance) P-C4' energy: -23.960 flat angles C4'-P-C4' energy: -19.733 flat angles P-C4'-P energy: -14.554 tors. eta vs tors. theta energy: -14.454 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: 4 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -160.855396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.855396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.043916 (E_RNA) where: Base-Base interactions energy: -79.775 where: short stacking energy: -49.461 Base-Backbone interact. energy: 2.374 local terms energy: -83.643341 where: bonds (distance) C4'-P energy: -21.506 bonds (distance) P-C4' energy: -19.222 flat angles C4'-P-C4' energy: -21.878 flat angles P-C4'-P energy: -13.481 tors. eta vs tors. theta energy: -7.556 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: 5 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -147.881355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.881355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.881355 (E_RNA) where: Base-Base interactions energy: -67.762 where: short stacking energy: -39.736 Base-Backbone interact. energy: -0.275 local terms energy: -79.844548 where: bonds (distance) C4'-P energy: -18.448 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -16.495 flat angles P-C4'-P energy: -13.204 tors. eta vs tors. theta energy: -7.586 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: 9, replica: 9 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -141.188786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.188786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.188786 (E_RNA) where: Base-Base interactions energy: -67.995 where: short stacking energy: -42.052 Base-Backbone interact. energy: 0.199 local terms energy: -73.392756 where: bonds (distance) C4'-P energy: -19.424 bonds (distance) P-C4' energy: -17.862 flat angles C4'-P-C4' energy: -20.830 flat angles P-C4'-P energy: -11.002 tors. eta vs tors. theta energy: -4.274 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: 10, replica: 10 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -139.505009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.505009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.541002 (E_RNA) where: Base-Base interactions energy: -71.166 where: short stacking energy: -38.970 Base-Backbone interact. energy: -0.340 local terms energy: -68.034120 where: bonds (distance) C4'-P energy: -17.722 bonds (distance) P-C4' energy: -20.658 flat angles C4'-P-C4' energy: -17.108 flat angles P-C4'-P energy: -16.423 tors. eta vs tors. theta energy: 3.876 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: 6 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -230.096426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.096426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.141816 (E_RNA) where: Base-Base interactions energy: -130.363 where: short stacking energy: -90.964 Base-Backbone interact. energy: -0.132 local terms energy: -99.646666 where: bonds (distance) C4'-P energy: -17.005 bonds (distance) P-C4' energy: -19.990 flat angles C4'-P-C4' energy: -23.790 flat angles P-C4'-P energy: -13.337 tors. eta vs tors. theta energy: -25.524 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: 8 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -231.211343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.211343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.249571 (E_RNA) where: Base-Base interactions energy: -129.175 where: short stacking energy: -87.398 Base-Backbone interact. energy: -0.105 local terms energy: -101.969994 where: bonds (distance) C4'-P energy: -18.065 bonds (distance) P-C4' energy: -22.879 flat angles C4'-P-C4' energy: -21.448 flat angles P-C4'-P energy: -13.996 tors. eta vs tors. theta energy: -25.582 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: 3 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -201.142350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.142350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.142350 (E_RNA) where: Base-Base interactions energy: -108.068 where: short stacking energy: -67.324 Base-Backbone interact. energy: -0.032 local terms energy: -93.041707 where: bonds (distance) C4'-P energy: -23.794 bonds (distance) P-C4' energy: -16.836 flat angles C4'-P-C4' energy: -21.760 flat angles P-C4'-P energy: -12.223 tors. eta vs tors. theta energy: -18.429 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: 2 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -201.400838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.400838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.439027 (E_RNA) where: Base-Base interactions energy: -106.978 where: short stacking energy: -65.501 Base-Backbone interact. energy: 1.219 local terms energy: -95.680928 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -19.214 flat angles C4'-P-C4' energy: -23.610 flat angles P-C4'-P energy: -11.830 tors. eta vs tors. theta energy: -18.188 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: 210 Temperature: 1.100000 Total energy: -189.470028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.470028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.470028 (E_RNA) where: Base-Base interactions energy: -107.082 where: short stacking energy: -66.459 Base-Backbone interact. energy: -0.671 local terms energy: -81.717005 where: bonds (distance) C4'-P energy: -16.384 bonds (distance) P-C4' energy: -19.107 flat angles C4'-P-C4' energy: -16.885 flat angles P-C4'-P energy: -11.125 tors. eta vs tors. theta energy: -18.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -168.373193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.373193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.373193 (E_RNA) where: Base-Base interactions energy: -88.753 where: short stacking energy: -57.700 Base-Backbone interact. energy: -0.024 local terms energy: -79.595768 where: bonds (distance) C4'-P energy: -10.051 bonds (distance) P-C4' energy: -22.066 flat angles C4'-P-C4' energy: -20.069 flat angles P-C4'-P energy: -13.151 tors. eta vs tors. theta energy: -14.259 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: 7, replica: 5 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -156.599637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.599637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.599637 (E_RNA) where: Base-Base interactions energy: -86.109 where: short stacking energy: -52.954 Base-Backbone interact. energy: 1.086 local terms energy: -71.575790 where: bonds (distance) C4'-P energy: -17.656 bonds (distance) P-C4' energy: -13.787 flat angles C4'-P-C4' energy: -15.780 flat angles P-C4'-P energy: -13.949 tors. eta vs tors. theta energy: -10.404 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: 8, replica: 4 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -147.170847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.170847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.212896 (E_RNA) where: Base-Base interactions energy: -75.318 where: short stacking energy: -51.139 Base-Backbone interact. energy: -1.175 local terms energy: -70.720659 where: bonds (distance) C4'-P energy: -21.369 bonds (distance) P-C4' energy: -18.105 flat angles C4'-P-C4' energy: -14.732 flat angles P-C4'-P energy: -9.906 tors. eta vs tors. theta energy: -6.610 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: 10 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -148.887713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.887713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.133774 (E_RNA) where: Base-Base interactions energy: -76.229 where: short stacking energy: -38.002 Base-Backbone interact. energy: -0.296 local terms energy: -72.608628 where: bonds (distance) C4'-P energy: -16.886 bonds (distance) P-C4' energy: -17.304 flat angles C4'-P-C4' energy: -17.560 flat angles P-C4'-P energy: -10.072 tors. eta vs tors. theta energy: -10.786 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: 10, replica: 9 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -122.346016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.346016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.346538 (E_RNA) where: Base-Base interactions energy: -50.496 where: short stacking energy: -24.754 Base-Backbone interact. energy: -0.440 local terms energy: -71.409989 where: bonds (distance) C4'-P energy: -20.206 bonds (distance) P-C4' energy: -20.531 flat angles C4'-P-C4' energy: -12.684 flat angles P-C4'-P energy: -12.002 tors. eta vs tors. theta energy: -5.988 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: 6 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -221.381617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.381617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.419671 (E_RNA) where: Base-Base interactions energy: -121.699 where: short stacking energy: -77.460 Base-Backbone interact. energy: -0.152 local terms energy: -99.568381 where: bonds (distance) C4'-P energy: -18.322 bonds (distance) P-C4' energy: -21.448 flat angles C4'-P-C4' energy: -19.672 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: -21.858 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: 211 Temperature: 0.950000 Total energy: -244.364229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.364229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.364229 (E_RNA) where: Base-Base interactions energy: -141.218 where: short stacking energy: -91.809 Base-Backbone interact. energy: -0.093 local terms energy: -103.053155 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -21.679 flat angles C4'-P-C4' energy: -20.091 flat angles P-C4'-P energy: -14.313 tors. eta vs tors. theta energy: -25.763 Dist. restrs. and SS energy: -0.000 (S_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: 211 Temperature: 1.000000 Total energy: -223.307245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.307245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.334896 (E_RNA) where: Base-Base interactions energy: -118.997 where: short stacking energy: -79.979 Base-Backbone interact. energy: -0.157 local terms energy: -104.180323 where: bonds (distance) C4'-P energy: -18.313 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -25.549 flat angles P-C4'-P energy: -11.720 tors. eta vs tors. theta energy: -24.295 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: 1 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -179.585410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.585410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.614297 (E_RNA) where: Base-Base interactions energy: -102.670 where: short stacking energy: -54.768 Base-Backbone interact. energy: 0.906 local terms energy: -77.850367 where: bonds (distance) C4'-P energy: -18.274 bonds (distance) P-C4' energy: -22.965 flat angles C4'-P-C4' energy: -21.073 flat angles P-C4'-P energy: -10.101 tors. eta vs tors. theta energy: -5.437 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: 2 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -170.258892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.258892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.260333 (E_RNA) where: Base-Base interactions energy: -89.941 where: short stacking energy: -53.723 Base-Backbone interact. energy: -0.162 local terms energy: -80.157691 where: bonds (distance) C4'-P energy: -17.387 bonds (distance) P-C4' energy: -20.989 flat angles C4'-P-C4' energy: -20.308 flat angles P-C4'-P energy: -8.247 tors. eta vs tors. theta energy: -13.226 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: 5 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -174.246106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.246106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.246106 (E_RNA) where: Base-Base interactions energy: -94.474 where: short stacking energy: -62.937 Base-Backbone interact. energy: -0.011 local terms energy: -79.761091 where: bonds (distance) C4'-P energy: -12.862 bonds (distance) P-C4' energy: -17.562 flat angles C4'-P-C4' energy: -20.977 flat angles P-C4'-P energy: -14.182 tors. eta vs tors. theta energy: -14.178 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -152.814735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.814735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.814735 (E_RNA) where: Base-Base interactions energy: -84.114 where: short stacking energy: -43.036 Base-Backbone interact. energy: 4.019 local terms energy: -72.719947 where: bonds (distance) C4'-P energy: -14.898 bonds (distance) P-C4' energy: -22.082 flat angles C4'-P-C4' energy: -20.101 flat angles P-C4'-P energy: -12.523 tors. eta vs tors. theta energy: -3.116 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: 8, replica: 10 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -154.559547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.559547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.559547 (E_RNA) where: Base-Base interactions energy: -74.572 where: short stacking energy: -44.354 Base-Backbone interact. energy: -0.072 local terms energy: -79.914956 where: bonds (distance) C4'-P energy: -17.535 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -17.030 flat angles P-C4'-P energy: -12.908 tors. eta vs tors. theta energy: -7.358 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: 9, replica: 4 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -135.363847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.363847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.479825 (E_RNA) where: Base-Base interactions energy: -63.445 where: short stacking energy: -43.895 Base-Backbone interact. energy: -0.200 local terms energy: -71.835289 where: bonds (distance) C4'-P energy: -19.588 bonds (distance) P-C4' energy: -20.463 flat angles C4'-P-C4' energy: -15.941 flat angles P-C4'-P energy: -11.685 tors. eta vs tors. theta energy: -4.158 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: 10, replica: 9 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -141.329328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.329328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.363767 (E_RNA) where: Base-Base interactions energy: -64.564 where: short stacking energy: -35.890 Base-Backbone interact. energy: 1.287 local terms energy: -78.087552 where: bonds (distance) C4'-P energy: -19.370 bonds (distance) P-C4' energy: -19.775 flat angles C4'-P-C4' energy: -15.506 flat angles P-C4'-P energy: -13.159 tors. eta vs tors. theta energy: -10.278 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: 8 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -239.838037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.838037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.895440 (E_RNA) where: Base-Base interactions energy: -129.599 where: short stacking energy: -94.937 Base-Backbone interact. energy: -0.080 local terms energy: -110.216081 where: bonds (distance) C4'-P energy: -19.547 bonds (distance) P-C4' energy: -23.402 flat angles C4'-P-C4' energy: -22.373 flat angles P-C4'-P energy: -17.386 tors. eta vs tors. theta energy: -27.508 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: 6 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -225.959096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.959096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.037333 (E_RNA) where: Base-Base interactions energy: -128.149 where: short stacking energy: -81.865 Base-Backbone interact. energy: 0.250 local terms energy: -98.137666 where: bonds (distance) C4'-P energy: -17.416 bonds (distance) P-C4' energy: -20.661 flat angles C4'-P-C4' energy: -21.095 flat angles P-C4'-P energy: -16.115 tors. eta vs tors. theta energy: -22.850 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: 3, replica: 3 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -220.889992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.889992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.015514 (E_RNA) where: Base-Base interactions energy: -127.532 where: short stacking energy: -81.834 Base-Backbone interact. energy: -0.030 local terms energy: -93.453499 where: bonds (distance) C4'-P energy: -16.363 bonds (distance) P-C4' energy: -21.367 flat angles C4'-P-C4' energy: -21.602 flat angles P-C4'-P energy: -10.552 tors. eta vs tors. theta energy: -23.570 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: 4, replica: 1 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -194.313249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.313249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.313249 (E_RNA) where: Base-Base interactions energy: -102.805 where: short stacking energy: -74.217 Base-Backbone interact. energy: -0.035 local terms energy: -91.473795 where: bonds (distance) C4'-P energy: -21.209 bonds (distance) P-C4' energy: -18.235 flat angles C4'-P-C4' energy: -21.058 flat angles P-C4'-P energy: -14.341 tors. eta vs tors. theta energy: -16.632 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: 5 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -201.887103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.887103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.893406 (E_RNA) where: Base-Base interactions energy: -111.309 where: short stacking energy: -68.225 Base-Backbone interact. energy: -0.827 local terms energy: -89.757408 where: bonds (distance) C4'-P energy: -22.838 bonds (distance) P-C4' energy: -18.022 flat angles C4'-P-C4' energy: -21.324 flat angles P-C4'-P energy: -11.398 tors. eta vs tors. theta energy: -16.174 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: 2 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -168.805745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.805745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.880363 (E_RNA) where: Base-Base interactions energy: -88.735 where: short stacking energy: -52.496 Base-Backbone interact. energy: -0.420 local terms energy: -79.725773 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -20.548 flat angles C4'-P-C4' energy: -16.641 flat angles P-C4'-P energy: -12.993 tors. eta vs tors. theta energy: -9.159 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: 7 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -183.876687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.876687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.704121 (E_RNA) where: Base-Base interactions energy: -103.962 where: short stacking energy: -55.658 Base-Backbone interact. energy: -0.063 local terms energy: -80.678612 where: bonds (distance) C4'-P energy: -20.007 bonds (distance) P-C4' energy: -22.063 flat angles C4'-P-C4' energy: -12.271 flat angles P-C4'-P energy: -13.976 tors. eta vs tors. theta energy: -12.362 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -144.168953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.168953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.246862 (E_RNA) where: Base-Base interactions energy: -74.763 where: short stacking energy: -48.099 Base-Backbone interact. energy: 0.304 local terms energy: -69.788257 where: bonds (distance) C4'-P energy: -17.594 bonds (distance) P-C4' energy: -21.013 flat angles C4'-P-C4' energy: -14.899 flat angles P-C4'-P energy: -11.407 tors. eta vs tors. theta energy: -4.875 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: 9 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -160.501577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.501577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.546942 (E_RNA) where: Base-Base interactions energy: -93.170 where: short stacking energy: -54.573 Base-Backbone interact. energy: -0.153 local terms energy: -67.224565 where: bonds (distance) C4'-P energy: -15.966 bonds (distance) P-C4' energy: -16.333 flat angles C4'-P-C4' energy: -14.471 flat angles P-C4'-P energy: -12.145 tors. eta vs tors. theta energy: -8.309 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: 4 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -131.742509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.742509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.742509 (E_RNA) where: Base-Base interactions energy: -60.853 where: short stacking energy: -35.025 Base-Backbone interact. energy: 0.410 local terms energy: -71.299561 where: bonds (distance) C4'-P energy: -17.728 bonds (distance) P-C4' energy: -19.261 flat angles C4'-P-C4' energy: -22.692 flat angles P-C4'-P energy: -8.917 tors. eta vs tors. theta energy: -2.703 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: 1, replica: 8 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -243.655211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.655211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.655211 (E_RNA) where: Base-Base interactions energy: -137.237 where: short stacking energy: -87.791 Base-Backbone interact. energy: -0.037 local terms energy: -106.381135 where: bonds (distance) C4'-P energy: -14.194 bonds (distance) P-C4' energy: -20.605 flat angles C4'-P-C4' energy: -24.535 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -28.012 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: 2, replica: 3 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -214.318404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.318404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.318404 (E_RNA) where: Base-Base interactions energy: -119.594 where: short stacking energy: -68.145 Base-Backbone interact. energy: -0.477 local terms energy: -94.247384 where: bonds (distance) C4'-P energy: -21.180 bonds (distance) P-C4' energy: -21.278 flat angles C4'-P-C4' energy: -22.828 flat angles P-C4'-P energy: -14.394 tors. eta vs tors. theta energy: -14.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -201.246716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.246716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.246716 (E_RNA) where: Base-Base interactions energy: -109.926 where: short stacking energy: -67.229 Base-Backbone interact. energy: -0.593 local terms energy: -90.727441 where: bonds (distance) C4'-P energy: -17.636 bonds (distance) P-C4' energy: -20.255 flat angles C4'-P-C4' energy: -22.485 flat angles P-C4'-P energy: -15.248 tors. eta vs tors. theta energy: -15.105 Dist. restrs. and SS energy: 0.000 (S_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: 213 Temperature: 1.050000 Total energy: -180.126335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.126335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.126335 (E_RNA) where: Base-Base interactions energy: -92.766 where: short stacking energy: -61.491 Base-Backbone interact. energy: -0.111 local terms energy: -87.249913 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -19.490 flat angles C4'-P-C4' energy: -22.709 flat angles P-C4'-P energy: -12.153 tors. eta vs tors. theta energy: -8.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -202.692643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.692643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.760120 (E_RNA) where: Base-Base interactions energy: -112.739 where: short stacking energy: -67.741 Base-Backbone interact. energy: -0.102 local terms energy: -89.919023 where: bonds (distance) C4'-P energy: -16.582 bonds (distance) P-C4' energy: -22.225 flat angles C4'-P-C4' energy: -16.067 flat angles P-C4'-P energy: -16.598 tors. eta vs tors. theta energy: -18.446 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: 7 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -169.643301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.643301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.715041 (E_RNA) where: Base-Base interactions energy: -95.431 where: short stacking energy: -67.616 Base-Backbone interact. energy: -0.026 local terms energy: -74.257535 where: bonds (distance) C4'-P energy: -11.663 bonds (distance) P-C4' energy: -17.430 flat angles C4'-P-C4' energy: -13.332 flat angles P-C4'-P energy: -18.708 tors. eta vs tors. theta energy: -13.124 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: 2 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -174.946461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.946461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.946461 (E_RNA) where: Base-Base interactions energy: -93.205 where: short stacking energy: -56.835 Base-Backbone interact. energy: -0.352 local terms energy: -81.389128 where: bonds (distance) C4'-P energy: -14.762 bonds (distance) P-C4' energy: -21.502 flat angles C4'-P-C4' energy: -20.407 flat angles P-C4'-P energy: -14.323 tors. eta vs tors. theta energy: -10.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -168.433685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.433685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.463507 (E_RNA) where: Base-Base interactions energy: -86.342 where: short stacking energy: -49.955 Base-Backbone interact. energy: -0.013 local terms energy: -82.108028 where: bonds (distance) C4'-P energy: -19.377 bonds (distance) P-C4' energy: -21.461 flat angles C4'-P-C4' energy: -18.495 flat angles P-C4'-P energy: -7.185 tors. eta vs tors. theta energy: -15.590 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: 213 Temperature: 1.300000 Total energy: -151.900184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.900184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.900184 (E_RNA) where: Base-Base interactions energy: -75.926 where: short stacking energy: -45.858 Base-Backbone interact. energy: -0.187 local terms energy: -75.787749 where: bonds (distance) C4'-P energy: -13.141 bonds (distance) P-C4' energy: -21.177 flat angles C4'-P-C4' energy: -22.968 flat angles P-C4'-P energy: -6.982 tors. eta vs tors. theta energy: -11.520 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: 10, replica: 4 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -142.406530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.406530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.406530 (E_RNA) where: Base-Base interactions energy: -74.336 where: short stacking energy: -44.130 Base-Backbone interact. energy: -0.083 local terms energy: -67.987653 where: bonds (distance) C4'-P energy: -17.140 bonds (distance) P-C4' energy: -21.214 flat angles C4'-P-C4' energy: -7.628 flat angles P-C4'-P energy: -13.739 tors. eta vs tors. theta energy: -8.267 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: 1, replica: 8 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -242.870730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.870730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.922451 (E_RNA) where: Base-Base interactions energy: -129.245 where: short stacking energy: -87.335 Base-Backbone interact. energy: -0.388 local terms energy: -113.289149 where: bonds (distance) C4'-P energy: -25.645 bonds (distance) P-C4' energy: -21.961 flat angles C4'-P-C4' energy: -21.966 flat angles P-C4'-P energy: -17.038 tors. eta vs tors. theta energy: -26.679 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: 2, replica: 3 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -227.116484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.116484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.126283 (E_RNA) where: Base-Base interactions energy: -128.008 where: short stacking energy: -82.723 Base-Backbone interact. energy: -0.209 local terms energy: -98.908859 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -18.517 flat angles C4'-P-C4' energy: -23.198 flat angles P-C4'-P energy: -10.818 tors. eta vs tors. theta energy: -23.834 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: 6 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -219.128352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.128352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.128352 (E_RNA) where: Base-Base interactions energy: -131.316 where: short stacking energy: -89.558 Base-Backbone interact. energy: -0.010 local terms energy: -87.801723 where: bonds (distance) C4'-P energy: -16.928 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -17.539 flat angles P-C4'-P energy: -9.191 tors. eta vs tors. theta energy: -21.810 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: 4, replica: 1 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -197.866450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.866450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.888386 (E_RNA) where: Base-Base interactions energy: -109.875 where: short stacking energy: -79.021 Base-Backbone interact. energy: -0.125 local terms energy: -87.888046 where: bonds (distance) C4'-P energy: -17.876 bonds (distance) P-C4' energy: -19.178 flat angles C4'-P-C4' energy: -20.265 flat angles P-C4'-P energy: -12.233 tors. eta vs tors. theta energy: -18.336 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: 5 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -188.393936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.393936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.393936 (E_RNA) where: Base-Base interactions energy: -107.833 where: short stacking energy: -69.363 Base-Backbone interact. energy: 2.816 local terms energy: -83.376163 where: bonds (distance) C4'-P energy: -12.896 bonds (distance) P-C4' energy: -20.296 flat angles C4'-P-C4' energy: -14.549 flat angles P-C4'-P energy: -15.878 tors. eta vs tors. theta energy: -19.758 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: 6, replica: 7 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -185.640514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.640514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.680833 (E_RNA) where: Base-Base interactions energy: -94.146 where: short stacking energy: -53.723 Base-Backbone interact. energy: 0.489 local terms energy: -92.024533 where: bonds (distance) C4'-P energy: -24.966 bonds (distance) P-C4' energy: -19.885 flat angles C4'-P-C4' energy: -21.052 flat angles P-C4'-P energy: -13.616 tors. eta vs tors. theta energy: -12.505 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: 7, replica: 10 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -157.096638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.096638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.127224 (E_RNA) where: Base-Base interactions energy: -76.337 where: short stacking energy: -42.325 Base-Backbone interact. energy: -0.872 local terms energy: -79.918283 where: bonds (distance) C4'-P energy: -19.180 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -17.543 flat angles P-C4'-P energy: -16.041 tors. eta vs tors. theta energy: -8.532 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: 214 Temperature: 1.250000 Total energy: -173.326902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.326902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.366047 (E_RNA) where: Base-Base interactions energy: -99.672 where: short stacking energy: -62.586 Base-Backbone interact. energy: 0.001 local terms energy: -73.695330 where: bonds (distance) C4'-P energy: -13.076 bonds (distance) P-C4' energy: -17.887 flat angles C4'-P-C4' energy: -14.669 flat angles P-C4'-P energy: -17.473 tors. eta vs tors. theta energy: -10.591 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: 214 Temperature: 1.300000 Total energy: -134.132102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.132102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.132102 (E_RNA) where: Base-Base interactions energy: -69.051 where: short stacking energy: -36.216 Base-Backbone interact. energy: -0.288 local terms energy: -64.792534 where: bonds (distance) C4'-P energy: -16.682 bonds (distance) P-C4' energy: -18.340 flat angles C4'-P-C4' energy: -14.930 flat angles P-C4'-P energy: -11.884 tors. eta vs tors. theta energy: -2.957 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: 10, replica: 4 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -119.828073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.828073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.828073 (E_RNA) where: Base-Base interactions energy: -53.698 where: short stacking energy: -24.779 Base-Backbone interact. energy: -0.153 local terms energy: -65.977121 where: bonds (distance) C4'-P energy: -21.063 bonds (distance) P-C4' energy: -16.418 flat angles C4'-P-C4' energy: -18.738 flat angles P-C4'-P energy: -10.145 tors. eta vs tors. theta energy: 0.388 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: 8 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -235.709682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.709682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.709682 (E_RNA) where: Base-Base interactions energy: -132.598 where: short stacking energy: -85.815 Base-Backbone interact. energy: -0.111 local terms energy: -103.000813 where: bonds (distance) C4'-P energy: -19.134 bonds (distance) P-C4' energy: -21.597 flat angles C4'-P-C4' energy: -24.210 flat angles P-C4'-P energy: -14.492 tors. eta vs tors. theta energy: -23.567 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: 3 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -216.317339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.317339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.398124 (E_RNA) where: Base-Base interactions energy: -121.100 where: short stacking energy: -84.123 Base-Backbone interact. energy: -0.080 local terms energy: -95.218204 where: bonds (distance) C4'-P energy: -21.251 bonds (distance) P-C4' energy: -19.867 flat angles C4'-P-C4' energy: -23.217 flat angles P-C4'-P energy: -8.411 tors. eta vs tors. theta energy: -22.472 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: 3, replica: 6 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -204.133901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.133901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.179959 (E_RNA) where: Base-Base interactions energy: -119.322 where: short stacking energy: -77.580 Base-Backbone interact. energy: -0.142 local terms energy: -84.715274 where: bonds (distance) C4'-P energy: -15.723 bonds (distance) P-C4' energy: -16.082 flat angles C4'-P-C4' energy: -20.067 flat angles P-C4'-P energy: -14.311 tors. eta vs tors. theta energy: -18.532 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: 4, replica: 5 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -175.409840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.409840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.409840 (E_RNA) where: Base-Base interactions energy: -93.119 where: short stacking energy: -59.179 Base-Backbone interact. energy: 0.164 local terms energy: -82.454282 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -21.000 flat angles C4'-P-C4' energy: -17.682 flat angles P-C4'-P energy: -9.736 tors. eta vs tors. theta energy: -11.997 Dist. restrs. and SS energy: -0.000 (S_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: 215 Temperature: 1.100000 Total energy: -203.190857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.190857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.190857 (E_RNA) where: Base-Base interactions energy: -117.996 where: short stacking energy: -74.705 Base-Backbone interact. energy: 0.124 local terms energy: -85.318682 where: bonds (distance) C4'-P energy: -18.844 bonds (distance) P-C4' energy: -23.036 flat angles C4'-P-C4' energy: -17.476 flat angles P-C4'-P energy: -9.988 tors. eta vs tors. theta energy: -15.975 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: 10 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -178.905203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.905203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.164074 (E_RNA) where: Base-Base interactions energy: -97.897 where: short stacking energy: -53.525 Base-Backbone interact. energy: -0.238 local terms energy: -81.028658 where: bonds (distance) C4'-P energy: -16.752 bonds (distance) P-C4' energy: -18.329 flat angles C4'-P-C4' energy: -22.640 flat angles P-C4'-P energy: -11.878 tors. eta vs tors. theta energy: -11.430 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: 7, replica: 7 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -160.128693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.128693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.128693 (E_RNA) where: Base-Base interactions energy: -82.325 where: short stacking energy: -45.588 Base-Backbone interact. energy: 0.044 local terms energy: -77.848327 where: bonds (distance) C4'-P energy: -21.588 bonds (distance) P-C4' energy: -21.978 flat angles C4'-P-C4' energy: -11.271 flat angles P-C4'-P energy: -10.762 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: 8, replica: 2 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -165.855878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.855878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.855878 (E_RNA) where: Base-Base interactions energy: -87.508 where: short stacking energy: -44.017 Base-Backbone interact. energy: -0.164 local terms energy: -78.183956 where: bonds (distance) C4'-P energy: -23.476 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -15.873 flat angles P-C4'-P energy: -6.187 tors. eta vs tors. theta energy: -9.637 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: 9, replica: 9 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -152.629488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.629488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.821106 (E_RNA) where: Base-Base interactions energy: -80.163 where: short stacking energy: -55.268 Base-Backbone interact. energy: 0.100 local terms energy: -72.758587 where: bonds (distance) C4'-P energy: -16.927 bonds (distance) P-C4' energy: -18.396 flat angles C4'-P-C4' energy: -14.005 flat angles P-C4'-P energy: -9.125 tors. eta vs tors. theta energy: -14.304 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: 10, replica: 4 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -151.824361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.824361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.824361 (E_RNA) where: Base-Base interactions energy: -84.665 where: short stacking energy: -46.570 Base-Backbone interact. energy: -0.040 local terms energy: -67.119494 where: bonds (distance) C4'-P energy: -18.305 bonds (distance) P-C4' energy: -19.866 flat angles C4'-P-C4' energy: -11.457 flat angles P-C4'-P energy: -11.848 tors. eta vs tors. theta energy: -5.644 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: 1, replica: 8 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -232.783875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.783875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.789374 (E_RNA) where: Base-Base interactions energy: -135.450 where: short stacking energy: -86.089 Base-Backbone interact. energy: -0.138 local terms energy: -97.201452 where: bonds (distance) C4'-P energy: -19.510 bonds (distance) P-C4' energy: -19.137 flat angles C4'-P-C4' energy: -21.447 flat angles P-C4'-P energy: -11.873 tors. eta vs tors. theta energy: -25.234 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: 3 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -217.506663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.506663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.506663 (E_RNA) where: Base-Base interactions energy: -129.760 where: short stacking energy: -81.609 Base-Backbone interact. energy: -0.686 local terms energy: -87.060840 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -20.393 flat angles C4'-P-C4' energy: -17.509 flat angles P-C4'-P energy: -11.243 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: 3, replica: 6 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -202.487521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.487521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.528408 (E_RNA) where: Base-Base interactions energy: -109.703 where: short stacking energy: -64.446 Base-Backbone interact. energy: -0.209 local terms energy: -92.616509 where: bonds (distance) C4'-P energy: -22.453 bonds (distance) P-C4' energy: -22.240 flat angles C4'-P-C4' energy: -19.416 flat angles P-C4'-P energy: -10.704 tors. eta vs tors. theta energy: -17.804 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: 216 Temperature: 1.050000 Total energy: -188.731078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.731078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.781462 (E_RNA) where: Base-Base interactions energy: -99.828 where: short stacking energy: -65.099 Base-Backbone interact. energy: -0.288 local terms energy: -88.665575 where: bonds (distance) C4'-P energy: -18.901 bonds (distance) P-C4' energy: -20.632 flat angles C4'-P-C4' energy: -21.285 flat angles P-C4'-P energy: -16.871 tors. eta vs tors. theta energy: -10.977 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: 216 Temperature: 1.100000 Total energy: -182.287251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.287251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.287251 (E_RNA) where: Base-Base interactions energy: -97.601 where: short stacking energy: -56.850 Base-Backbone interact. energy: -0.175 local terms energy: -84.511413 where: bonds (distance) C4'-P energy: -20.356 bonds (distance) P-C4' energy: -20.581 flat angles C4'-P-C4' energy: -17.961 flat angles P-C4'-P energy: -14.400 tors. eta vs tors. theta energy: -11.213 Dist. restrs. and SS energy: -0.000 (S_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: 216 Temperature: 1.150000 Total energy: -211.702343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.702343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.702343 (E_RNA) where: Base-Base interactions energy: -115.601 where: short stacking energy: -71.878 Base-Backbone interact. energy: -0.186 local terms energy: -95.915280 where: bonds (distance) C4'-P energy: -20.719 bonds (distance) P-C4' energy: -20.340 flat angles C4'-P-C4' energy: -24.413 flat angles P-C4'-P energy: -10.513 tors. eta vs tors. theta energy: -19.929 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: 2 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -165.354241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.354241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.354241 (E_RNA) where: Base-Base interactions energy: -85.932 where: short stacking energy: -44.364 Base-Backbone interact. energy: 2.438 local terms energy: -81.860340 where: bonds (distance) C4'-P energy: -18.474 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -18.990 flat angles P-C4'-P energy: -9.082 tors. eta vs tors. theta energy: -10.567 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: 7 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -150.602602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.602602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.618495 (E_RNA) where: Base-Base interactions energy: -76.612 where: short stacking energy: -43.720 Base-Backbone interact. energy: -0.792 local terms energy: -73.214975 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -21.262 flat angles C4'-P-C4' energy: -15.299 flat angles P-C4'-P energy: -12.102 tors. eta vs tors. theta energy: -1.547 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: 4 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -149.982592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.982592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.071603 (E_RNA) where: Base-Base interactions energy: -80.239 where: short stacking energy: -49.568 Base-Backbone interact. energy: -0.117 local terms energy: -69.715379 where: bonds (distance) C4'-P energy: -14.136 bonds (distance) P-C4' energy: -20.329 flat angles C4'-P-C4' energy: -19.468 flat angles P-C4'-P energy: -6.377 tors. eta vs tors. theta energy: -9.405 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: 10, replica: 9 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -137.356722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.356722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.402908 (E_RNA) where: Base-Base interactions energy: -71.486 where: short stacking energy: -41.345 Base-Backbone interact. energy: 0.077 local terms energy: -65.993365 where: bonds (distance) C4'-P energy: -19.410 bonds (distance) P-C4' energy: -17.885 flat angles C4'-P-C4' energy: -12.976 flat angles P-C4'-P energy: -13.050 tors. eta vs tors. theta energy: -2.672 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: 8 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -215.821319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.821319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.876888 (E_RNA) where: Base-Base interactions energy: -116.469 where: short stacking energy: -76.093 Base-Backbone interact. energy: 0.245 local terms energy: -99.652655 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -22.555 flat angles C4'-P-C4' energy: -25.664 flat angles P-C4'-P energy: -12.281 tors. eta vs tors. theta energy: -17.055 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: 3 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -213.524181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.524181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.529577 (E_RNA) where: Base-Base interactions energy: -120.265 where: short stacking energy: -80.568 Base-Backbone interact. energy: -0.031 local terms energy: -93.233442 where: bonds (distance) C4'-P energy: -19.404 bonds (distance) P-C4' energy: -21.278 flat angles C4'-P-C4' energy: -16.014 flat angles P-C4'-P energy: -17.473 tors. eta vs tors. theta energy: -19.065 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: 6 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -198.843068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.843068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.859539 (E_RNA) where: Base-Base interactions energy: -109.155 where: short stacking energy: -66.633 Base-Backbone interact. energy: -0.116 local terms energy: -89.588300 where: bonds (distance) C4'-P energy: -18.968 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -19.934 flat angles P-C4'-P energy: -8.977 tors. eta vs tors. theta energy: -16.931 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: 5 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -185.320173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.320173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.356255 (E_RNA) where: Base-Base interactions energy: -101.866 where: short stacking energy: -71.263 Base-Backbone interact. energy: -0.235 local terms energy: -83.255646 where: bonds (distance) C4'-P energy: -12.935 bonds (distance) P-C4' energy: -19.759 flat angles C4'-P-C4' energy: -20.356 flat angles P-C4'-P energy: -13.806 tors. eta vs tors. theta energy: -16.399 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: 217 Temperature: 1.100000 Total energy: -182.309796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.309796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.381607 (E_RNA) where: Base-Base interactions energy: -97.183 where: short stacking energy: -66.127 Base-Backbone interact. energy: -0.097 local terms energy: -85.102059 where: bonds (distance) C4'-P energy: -21.915 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -20.659 flat angles P-C4'-P energy: -10.010 tors. eta vs tors. theta energy: -10.050 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: 1 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -168.049837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.049837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.049837 (E_RNA) where: Base-Base interactions energy: -92.688 where: short stacking energy: -62.681 Base-Backbone interact. energy: -0.231 local terms energy: -75.130893 where: bonds (distance) C4'-P energy: -12.825 bonds (distance) P-C4' energy: -19.493 flat angles C4'-P-C4' energy: -16.484 flat angles P-C4'-P energy: -12.524 tors. eta vs tors. theta energy: -13.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -150.531958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.531958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.663063 (E_RNA) where: Base-Base interactions energy: -77.072 where: short stacking energy: -50.311 Base-Backbone interact. energy: -0.318 local terms energy: -73.273250 where: bonds (distance) C4'-P energy: -16.462 bonds (distance) P-C4' energy: -18.235 flat angles C4'-P-C4' energy: -21.368 flat angles P-C4'-P energy: -12.485 tors. eta vs tors. theta energy: -4.723 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: 4 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -143.364078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.364078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.418769 (E_RNA) where: Base-Base interactions energy: -76.718 where: short stacking energy: -49.801 Base-Backbone interact. energy: -0.144 local terms energy: -66.557047 where: bonds (distance) C4'-P energy: -15.375 bonds (distance) P-C4' energy: -19.521 flat angles C4'-P-C4' energy: -14.760 flat angles P-C4'-P energy: -13.574 tors. eta vs tors. theta energy: -3.326 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: 9, replica: 7 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -150.622972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.622972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.911006 (E_RNA) where: Base-Base interactions energy: -71.116 where: short stacking energy: -43.639 Base-Backbone interact. energy: -0.325 local terms energy: -79.470325 where: bonds (distance) C4'-P energy: -22.610 bonds (distance) P-C4' energy: -20.168 flat angles C4'-P-C4' energy: -18.728 flat angles P-C4'-P energy: -10.397 tors. eta vs tors. theta energy: -7.567 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -140.616386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.616386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.823096 (E_RNA) where: Base-Base interactions energy: -69.293 where: short stacking energy: -49.818 Base-Backbone interact. energy: -0.219 local terms energy: -71.311133 where: bonds (distance) C4'-P energy: -14.004 bonds (distance) P-C4' energy: -19.443 flat angles C4'-P-C4' energy: -15.289 flat angles P-C4'-P energy: -10.061 tors. eta vs tors. theta energy: -12.514 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: 3 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -226.569674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.569674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.569674 (E_RNA) where: Base-Base interactions energy: -121.505 where: short stacking energy: -80.111 Base-Backbone interact. energy: -0.041 local terms energy: -105.023968 where: bonds (distance) C4'-P energy: -20.264 bonds (distance) P-C4' energy: -23.837 flat angles C4'-P-C4' energy: -23.132 flat angles P-C4'-P energy: -15.039 tors. eta vs tors. theta energy: -22.752 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: 2, replica: 8 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -226.058834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.058834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.097857 (E_RNA) where: Base-Base interactions energy: -125.808 where: short stacking energy: -80.360 Base-Backbone interact. energy: -0.364 local terms energy: -99.925819 where: bonds (distance) C4'-P energy: -19.130 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -22.660 flat angles P-C4'-P energy: -14.078 tors. eta vs tors. theta energy: -21.287 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: 218 Temperature: 1.000000 Total energy: -206.139519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.139519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.252459 (E_RNA) where: Base-Base interactions energy: -111.695 where: short stacking energy: -72.998 Base-Backbone interact. energy: -0.197 local terms energy: -94.360228 where: bonds (distance) C4'-P energy: -21.481 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -21.285 flat angles P-C4'-P energy: -13.411 tors. eta vs tors. theta energy: -18.874 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: 5 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -174.262819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.262819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.325833 (E_RNA) where: Base-Base interactions energy: -90.455 where: short stacking energy: -61.344 Base-Backbone interact. energy: -0.088 local terms energy: -83.782794 where: bonds (distance) C4'-P energy: -16.278 bonds (distance) P-C4' energy: -22.677 flat angles C4'-P-C4' energy: -23.060 flat angles P-C4'-P energy: -13.305 tors. eta vs tors. theta energy: -8.463 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: 10 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -180.711013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.711013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.711013 (E_RNA) where: Base-Base interactions energy: -83.838 where: short stacking energy: -56.055 Base-Backbone interact. energy: -0.029 local terms energy: -96.844415 where: bonds (distance) C4'-P energy: -21.018 bonds (distance) P-C4' energy: -24.710 flat angles C4'-P-C4' energy: -18.693 flat angles P-C4'-P energy: -15.832 tors. eta vs tors. theta energy: -16.592 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: 1 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -178.112628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.112628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.222797 (E_RNA) where: Base-Base interactions energy: -103.775 where: short stacking energy: -62.440 Base-Backbone interact. energy: -0.242 local terms energy: -74.206031 where: bonds (distance) C4'-P energy: -16.919 bonds (distance) P-C4' energy: -18.447 flat angles C4'-P-C4' energy: -20.272 flat angles P-C4'-P energy: -8.755 tors. eta vs tors. theta energy: -9.812 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: 4 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -156.957871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.957871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.168676 (E_RNA) where: Base-Base interactions energy: -80.070 where: short stacking energy: -44.495 Base-Backbone interact. energy: -0.037 local terms energy: -77.061748 where: bonds (distance) C4'-P energy: -17.750 bonds (distance) P-C4' energy: -24.379 flat angles C4'-P-C4' energy: -11.090 flat angles P-C4'-P energy: -12.027 tors. eta vs tors. theta energy: -11.816 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: 8, replica: 2 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -148.661860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.661860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.661860 (E_RNA) where: Base-Base interactions energy: -75.111 where: short stacking energy: -44.960 Base-Backbone interact. energy: -0.259 local terms energy: -73.292368 where: bonds (distance) C4'-P energy: -19.488 bonds (distance) P-C4' energy: -20.207 flat angles C4'-P-C4' energy: -18.296 flat angles P-C4'-P energy: -7.722 tors. eta vs tors. theta energy: -7.579 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: 9, replica: 9 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -159.704311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.704311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.749100 (E_RNA) where: Base-Base interactions energy: -86.828 where: short stacking energy: -47.456 Base-Backbone interact. energy: -0.172 local terms energy: -72.749600 where: bonds (distance) C4'-P energy: -14.037 bonds (distance) P-C4' energy: -20.052 flat angles C4'-P-C4' energy: -16.380 flat angles P-C4'-P energy: -12.564 tors. eta vs tors. theta energy: -9.716 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: 7 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -145.991574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.991574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.004843 (E_RNA) where: Base-Base interactions energy: -75.703 where: short stacking energy: -44.913 Base-Backbone interact. energy: -0.989 local terms energy: -69.312598 where: bonds (distance) C4'-P energy: -18.496 bonds (distance) P-C4' energy: -20.202 flat angles C4'-P-C4' energy: -16.641 flat angles P-C4'-P energy: -8.480 tors. eta vs tors. theta energy: -5.493 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: 3 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -226.384151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.384151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.461338 (E_RNA) where: Base-Base interactions energy: -125.181 where: short stacking energy: -80.802 Base-Backbone interact. energy: -0.217 local terms energy: -101.062876 where: bonds (distance) C4'-P energy: -20.181 bonds (distance) P-C4' energy: -21.062 flat angles C4'-P-C4' energy: -25.868 flat angles P-C4'-P energy: -9.225 tors. eta vs tors. theta energy: -24.727 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: 6 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -220.362593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.362593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.441703 (E_RNA) where: Base-Base interactions energy: -121.481 where: short stacking energy: -86.675 Base-Backbone interact. energy: -0.186 local terms energy: -98.775439 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -19.968 flat angles C4'-P-C4' energy: -22.544 flat angles P-C4'-P energy: -10.090 tors. eta vs tors. theta energy: -23.082 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: 8 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -206.710982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.710982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.710982 (E_RNA) where: Base-Base interactions energy: -126.145 where: short stacking energy: -84.633 Base-Backbone interact. energy: -0.003 local terms energy: -80.563211 where: bonds (distance) C4'-P energy: -19.397 bonds (distance) P-C4' energy: -19.626 flat angles C4'-P-C4' energy: -20.192 flat angles P-C4'-P energy: -2.704 tors. eta vs tors. theta energy: -18.644 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: 5 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -174.143814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.143814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.165054 (E_RNA) where: Base-Base interactions energy: -94.761 where: short stacking energy: -60.283 Base-Backbone interact. energy: -0.688 local terms energy: -78.716114 where: bonds (distance) C4'-P energy: -16.656 bonds (distance) P-C4' energy: -18.860 flat angles C4'-P-C4' energy: -20.365 flat angles P-C4'-P energy: -11.357 tors. eta vs tors. theta energy: -11.479 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: 10 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -184.875549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.875549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.875549 (E_RNA) where: Base-Base interactions energy: -107.431 where: short stacking energy: -54.522 Base-Backbone interact. energy: -0.286 local terms energy: -77.158840 where: bonds (distance) C4'-P energy: -12.944 bonds (distance) P-C4' energy: -17.105 flat angles C4'-P-C4' energy: -22.437 flat angles P-C4'-P energy: -11.222 tors. eta vs tors. theta energy: -13.450 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: 1 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -166.679470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.679470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.863510 (E_RNA) where: Base-Base interactions energy: -87.615 where: short stacking energy: -51.575 Base-Backbone interact. energy: -0.063 local terms energy: -79.185752 where: bonds (distance) C4'-P energy: -19.238 bonds (distance) P-C4' energy: -19.058 flat angles C4'-P-C4' energy: -16.556 flat angles P-C4'-P energy: -16.022 tors. eta vs tors. theta energy: -8.311 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: 7, replica: 4 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -156.465956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.465956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.743373 (E_RNA) where: Base-Base interactions energy: -76.840 where: short stacking energy: -43.517 Base-Backbone interact. energy: 1.372 local terms energy: -81.276194 where: bonds (distance) C4'-P energy: -15.597 bonds (distance) P-C4' energy: -19.293 flat angles C4'-P-C4' energy: -20.527 flat angles P-C4'-P energy: -17.467 tors. eta vs tors. theta energy: -8.391 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: 8, replica: 2 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -149.453296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.453296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.538780 (E_RNA) where: Base-Base interactions energy: -79.259 where: short stacking energy: -35.743 Base-Backbone interact. energy: -0.114 local terms energy: -70.165462 where: bonds (distance) C4'-P energy: -17.768 bonds (distance) P-C4' energy: -17.409 flat angles C4'-P-C4' energy: -20.861 flat angles P-C4'-P energy: -11.009 tors. eta vs tors. theta energy: -3.119 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: 9 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -153.943653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.943653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.106690 (E_RNA) where: Base-Base interactions energy: -77.062 where: short stacking energy: -46.373 Base-Backbone interact. energy: -0.173 local terms energy: -76.872210 where: bonds (distance) C4'-P energy: -17.114 bonds (distance) P-C4' energy: -18.994 flat angles C4'-P-C4' energy: -19.777 flat angles P-C4'-P energy: -11.508 tors. eta vs tors. theta energy: -9.479 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: 10, replica: 7 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -139.600519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.600519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.622524 (E_RNA) where: Base-Base interactions energy: -70.301 where: short stacking energy: -47.867 Base-Backbone interact. energy: -0.159 local terms energy: -69.162204 where: bonds (distance) C4'-P energy: -16.213 bonds (distance) P-C4' energy: -22.250 flat angles C4'-P-C4' energy: -16.778 flat angles P-C4'-P energy: -9.639 tors. eta vs tors. theta energy: -4.281 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: 6 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -222.381380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.381380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.381380 (E_RNA) where: Base-Base interactions energy: -116.363 where: short stacking energy: -70.239 Base-Backbone interact. energy: -0.486 local terms energy: -105.532473 where: bonds (distance) C4'-P energy: -19.940 bonds (distance) P-C4' energy: -21.252 flat angles C4'-P-C4' energy: -22.643 flat angles P-C4'-P energy: -15.023 tors. eta vs tors. theta energy: -26.676 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: 2, replica: 3 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -223.612734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.612734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.612734 (E_RNA) where: Base-Base interactions energy: -127.474 where: short stacking energy: -86.942 Base-Backbone interact. energy: -0.014 local terms energy: -96.124734 where: bonds (distance) C4'-P energy: -15.035 bonds (distance) P-C4' energy: -22.885 flat angles C4'-P-C4' energy: -21.760 flat angles P-C4'-P energy: -13.683 tors. eta vs tors. theta energy: -22.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -193.472416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.472416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.472416 (E_RNA) where: Base-Base interactions energy: -107.049 where: short stacking energy: -68.061 Base-Backbone interact. energy: -0.024 local terms energy: -86.399460 where: bonds (distance) C4'-P energy: -20.048 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -17.712 flat angles P-C4'-P energy: -7.261 tors. eta vs tors. theta energy: -18.136 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: 4, replica: 8 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -206.234203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.234203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.234203 (E_RNA) where: Base-Base interactions energy: -115.461 where: short stacking energy: -76.111 Base-Backbone interact. energy: -0.088 local terms energy: -90.684736 where: bonds (distance) C4'-P energy: -18.397 bonds (distance) P-C4' energy: -19.759 flat angles C4'-P-C4' energy: -22.723 flat angles P-C4'-P energy: -11.419 tors. eta vs tors. theta energy: -18.387 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -189.118588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.118588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.183746 (E_RNA) where: Base-Base interactions energy: -115.442 where: short stacking energy: -58.305 Base-Backbone interact. energy: -0.099 local terms energy: -73.643027 where: bonds (distance) C4'-P energy: -16.019 bonds (distance) P-C4' energy: -16.849 flat angles C4'-P-C4' energy: -13.636 flat angles P-C4'-P energy: -12.528 tors. eta vs tors. theta energy: -14.611 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: 6, replica: 1 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -213.201615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.201615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.201615 (E_RNA) where: Base-Base interactions energy: -119.324 where: short stacking energy: -71.632 Base-Backbone interact. energy: -0.040 local terms energy: -93.837859 where: bonds (distance) C4'-P energy: -17.411 bonds (distance) P-C4' energy: -22.354 flat angles C4'-P-C4' energy: -17.061 flat angles P-C4'-P energy: -16.982 tors. eta vs tors. theta energy: -20.030 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: 7, replica: 2 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -172.706816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.706816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.754987 (E_RNA) where: Base-Base interactions energy: -100.303 where: short stacking energy: -55.912 Base-Backbone interact. energy: -0.341 local terms energy: -72.111802 where: bonds (distance) C4'-P energy: -15.729 bonds (distance) P-C4' energy: -19.618 flat angles C4'-P-C4' energy: -17.073 flat angles P-C4'-P energy: -9.708 tors. eta vs tors. theta energy: -9.983 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: 4 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -166.751740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.751740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.816499 (E_RNA) where: Base-Base interactions energy: -94.200 where: short stacking energy: -59.020 Base-Backbone interact. energy: 1.673 local terms energy: -74.289863 where: bonds (distance) C4'-P energy: -19.631 bonds (distance) P-C4' energy: -21.139 flat angles C4'-P-C4' energy: -8.836 flat angles P-C4'-P energy: -11.929 tors. eta vs tors. theta energy: -12.756 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: 7 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -140.883009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.883009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.883009 (E_RNA) where: Base-Base interactions energy: -70.149 where: short stacking energy: -39.737 Base-Backbone interact. energy: -0.181 local terms energy: -70.553295 where: bonds (distance) C4'-P energy: -15.080 bonds (distance) P-C4' energy: -16.927 flat angles C4'-P-C4' energy: -18.042 flat angles P-C4'-P energy: -14.443 tors. eta vs tors. theta energy: -6.061 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: 10, replica: 9 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -147.346938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.346938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.351378 (E_RNA) where: Base-Base interactions energy: -71.510 where: short stacking energy: -40.404 Base-Backbone interact. energy: -0.166 local terms energy: -75.675564 where: bonds (distance) C4'-P energy: -19.170 bonds (distance) P-C4' energy: -21.128 flat angles C4'-P-C4' energy: -17.811 flat angles P-C4'-P energy: -9.473 tors. eta vs tors. theta energy: -8.093 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: 6 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -216.018820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.018820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.018820 (E_RNA) where: Base-Base interactions energy: -121.655 where: short stacking energy: -73.312 Base-Backbone interact. energy: -0.057 local terms energy: -94.305944 where: bonds (distance) C4'-P energy: -16.800 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -17.817 flat angles P-C4'-P energy: -13.800 tors. eta vs tors. theta energy: -21.544 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: 2, replica: 5 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -223.744006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.744006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.748841 (E_RNA) where: Base-Base interactions energy: -128.139 where: short stacking energy: -84.959 Base-Backbone interact. energy: -0.009 local terms energy: -95.600101 where: bonds (distance) C4'-P energy: -22.814 bonds (distance) P-C4' energy: -18.212 flat angles C4'-P-C4' energy: -18.081 flat angles P-C4'-P energy: -15.804 tors. eta vs tors. theta energy: -20.689 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: 221 Temperature: 1.000000 Total energy: -224.487212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.487212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.487212 (E_RNA) where: Base-Base interactions energy: -135.902 where: short stacking energy: -89.126 Base-Backbone interact. energy: -0.174 local terms energy: -88.411943 where: bonds (distance) C4'-P energy: -19.605 bonds (distance) P-C4' energy: -15.941 flat angles C4'-P-C4' energy: -20.275 flat angles P-C4'-P energy: -8.129 tors. eta vs tors. theta energy: -24.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -217.409445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.409445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.435501 (E_RNA) where: Base-Base interactions energy: -126.858 where: short stacking energy: -77.297 Base-Backbone interact. energy: -0.010 local terms energy: -90.567071 where: bonds (distance) C4'-P energy: -14.758 bonds (distance) P-C4' energy: -21.767 flat angles C4'-P-C4' energy: -18.730 flat angles P-C4'-P energy: -15.506 tors. eta vs tors. theta energy: -19.806 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: 10 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -179.968268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.968268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.982824 (E_RNA) where: Base-Base interactions energy: -103.742 where: short stacking energy: -65.031 Base-Backbone interact. energy: -0.248 local terms energy: -75.993438 where: bonds (distance) C4'-P energy: -15.121 bonds (distance) P-C4' energy: -21.865 flat angles C4'-P-C4' energy: -17.630 flat angles P-C4'-P energy: -11.456 tors. eta vs tors. theta energy: -9.921 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: 2 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -164.292856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.292856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.292856 (E_RNA) where: Base-Base interactions energy: -86.380 where: short stacking energy: -46.005 Base-Backbone interact. energy: -0.324 local terms energy: -77.589294 where: bonds (distance) C4'-P energy: -17.048 bonds (distance) P-C4' energy: -16.180 flat angles C4'-P-C4' energy: -19.473 flat angles P-C4'-P energy: -13.936 tors. eta vs tors. theta energy: -10.953 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: 7, replica: 1 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -181.245342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.245342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.245342 (E_RNA) where: Base-Base interactions energy: -102.970 where: short stacking energy: -58.985 Base-Backbone interact. energy: 0.024 local terms energy: -78.299635 where: bonds (distance) C4'-P energy: -18.025 bonds (distance) P-C4' energy: -21.125 flat angles C4'-P-C4' energy: -11.710 flat angles P-C4'-P energy: -10.877 tors. eta vs tors. theta energy: -16.563 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: 7 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -143.889813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.889813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.922915 (E_RNA) where: Base-Base interactions energy: -75.675 where: short stacking energy: -48.372 Base-Backbone interact. energy: -0.082 local terms energy: -68.166228 where: bonds (distance) C4'-P energy: -21.427 bonds (distance) P-C4' energy: -17.631 flat angles C4'-P-C4' energy: -16.969 flat angles P-C4'-P energy: -5.643 tors. eta vs tors. theta energy: -6.497 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: 4 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -142.681413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.681413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.698169 (E_RNA) where: Base-Base interactions energy: -69.094 where: short stacking energy: -44.793 Base-Backbone interact. energy: 0.508 local terms energy: -74.112391 where: bonds (distance) C4'-P energy: -16.074 bonds (distance) P-C4' energy: -20.440 flat angles C4'-P-C4' energy: -24.681 flat angles P-C4'-P energy: -7.493 tors. eta vs tors. theta energy: -5.425 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: 9 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -159.134194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.134194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.171689 (E_RNA) where: Base-Base interactions energy: -76.296 where: short stacking energy: -43.605 Base-Backbone interact. energy: 0.237 local terms energy: -83.112886 where: bonds (distance) C4'-P energy: -18.061 bonds (distance) P-C4' energy: -21.105 flat angles C4'-P-C4' energy: -19.708 flat angles P-C4'-P energy: -11.308 tors. eta vs tors. theta energy: -12.932 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: 6 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -223.709724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.709724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.776165 (E_RNA) where: Base-Base interactions energy: -119.689 where: short stacking energy: -78.582 Base-Backbone interact. energy: -0.317 local terms energy: -103.769927 where: bonds (distance) C4'-P energy: -18.068 bonds (distance) P-C4' energy: -22.422 flat angles C4'-P-C4' energy: -20.796 flat angles P-C4'-P energy: -19.150 tors. eta vs tors. theta energy: -23.334 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: 2, replica: 5 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -214.638238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.638238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.702119 (E_RNA) where: Base-Base interactions energy: -120.414 where: short stacking energy: -74.358 Base-Backbone interact. energy: -0.185 local terms energy: -94.102959 where: bonds (distance) C4'-P energy: -15.236 bonds (distance) P-C4' energy: -24.148 flat angles C4'-P-C4' energy: -21.886 flat angles P-C4'-P energy: -15.964 tors. eta vs tors. theta energy: -16.869 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: 8 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -209.510776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.510776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.528274 (E_RNA) where: Base-Base interactions energy: -115.185 where: short stacking energy: -70.999 Base-Backbone interact. energy: -0.490 local terms energy: -93.853616 where: bonds (distance) C4'-P energy: -19.875 bonds (distance) P-C4' energy: -20.941 flat angles C4'-P-C4' energy: -20.990 flat angles P-C4'-P energy: -18.571 tors. eta vs tors. theta energy: -13.478 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: 222 Temperature: 1.050000 Total energy: -195.430998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.430998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.437615 (E_RNA) where: Base-Base interactions energy: -101.219 where: short stacking energy: -58.591 Base-Backbone interact. energy: 0.807 local terms energy: -95.025604 where: bonds (distance) C4'-P energy: -21.588 bonds (distance) P-C4' energy: -21.204 flat angles C4'-P-C4' energy: -22.929 flat angles P-C4'-P energy: -12.156 tors. eta vs tors. theta energy: -17.148 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: 222 Temperature: 1.100000 Total energy: -161.212308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.212308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.212308 (E_RNA) where: Base-Base interactions energy: -80.542 where: short stacking energy: -48.176 Base-Backbone interact. energy: 0.264 local terms energy: -80.934449 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -20.496 flat angles C4'-P-C4' energy: -18.978 flat angles P-C4'-P energy: -15.061 tors. eta vs tors. theta energy: -3.524 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -167.246857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.246857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.249151 (E_RNA) where: Base-Base interactions energy: -79.122 where: short stacking energy: -56.399 Base-Backbone interact. energy: -0.138 local terms energy: -87.989316 where: bonds (distance) C4'-P energy: -19.055 bonds (distance) P-C4' energy: -22.197 flat angles C4'-P-C4' energy: -18.577 flat angles P-C4'-P energy: -12.572 tors. eta vs tors. theta energy: -15.588 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: 222 Temperature: 1.200000 Total energy: -155.874008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.874008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.874008 (E_RNA) where: Base-Base interactions energy: -81.198 where: short stacking energy: -49.486 Base-Backbone interact. energy: -0.589 local terms energy: -74.087260 where: bonds (distance) C4'-P energy: -15.523 bonds (distance) P-C4' energy: -20.759 flat angles C4'-P-C4' energy: -19.261 flat angles P-C4'-P energy: -12.745 tors. eta vs tors. theta energy: -5.799 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: 8, replica: 1 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -157.432250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.432250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.432250 (E_RNA) where: Base-Base interactions energy: -85.693 where: short stacking energy: -52.896 Base-Backbone interact. energy: 1.604 local terms energy: -73.342937 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -19.187 flat angles C4'-P-C4' energy: -15.614 flat angles P-C4'-P energy: -5.334 tors. eta vs tors. theta energy: -11.847 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: 9, replica: 4 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -153.634108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.634108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.693665 (E_RNA) where: Base-Base interactions energy: -80.141 where: short stacking energy: -41.834 Base-Backbone interact. energy: 0.342 local terms energy: -73.894449 where: bonds (distance) C4'-P energy: -16.235 bonds (distance) P-C4' energy: -21.502 flat angles C4'-P-C4' energy: -15.383 flat angles P-C4'-P energy: -11.199 tors. eta vs tors. theta energy: -9.575 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: 9 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -137.720742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.720742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.770654 (E_RNA) where: Base-Base interactions energy: -71.644 where: short stacking energy: -40.077 Base-Backbone interact. energy: -0.191 local terms energy: -65.936260 where: bonds (distance) C4'-P energy: -13.763 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -18.148 flat angles P-C4'-P energy: -12.515 tors. eta vs tors. theta energy: -7.034 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: 6 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -227.465492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.465492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.497116 (E_RNA) where: Base-Base interactions energy: -135.459 where: short stacking energy: -90.231 Base-Backbone interact. energy: -0.210 local terms energy: -91.828866 where: bonds (distance) C4'-P energy: -18.198 bonds (distance) P-C4' energy: -18.736 flat angles C4'-P-C4' energy: -18.117 flat angles P-C4'-P energy: -14.154 tors. eta vs tors. theta energy: -22.624 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: 223 Temperature: 0.950000 Total energy: -222.972257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.972257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.972257 (E_RNA) where: Base-Base interactions energy: -122.483 where: short stacking energy: -79.062 Base-Backbone interact. energy: 0.368 local terms energy: -100.857753 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -16.788 flat angles C4'-P-C4' energy: -23.749 flat angles P-C4'-P energy: -16.868 tors. eta vs tors. theta energy: -20.704 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -227.302346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.302346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.322159 (E_RNA) where: Base-Base interactions energy: -127.393 where: short stacking energy: -85.806 Base-Backbone interact. energy: -0.002 local terms energy: -99.926661 where: bonds (distance) C4'-P energy: -14.734 bonds (distance) P-C4' energy: -21.854 flat angles C4'-P-C4' energy: -25.142 flat angles P-C4'-P energy: -13.773 tors. eta vs tors. theta energy: -24.424 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: 223 Temperature: 1.050000 Total energy: -194.491609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.491609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.491609 (E_RNA) where: Base-Base interactions energy: -101.012 where: short stacking energy: -55.274 Base-Backbone interact. energy: -0.050 local terms energy: -93.429666 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -22.076 flat angles C4'-P-C4' energy: -21.243 flat angles P-C4'-P energy: -12.244 tors. eta vs tors. theta energy: -15.015 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: 5, replica: 3 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -176.795970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.795970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.911052 (E_RNA) where: Base-Base interactions energy: -101.096 where: short stacking energy: -54.114 Base-Backbone interact. energy: -0.395 local terms energy: -75.420407 where: bonds (distance) C4'-P energy: -17.553 bonds (distance) P-C4' energy: -24.889 flat angles C4'-P-C4' energy: -17.103 flat angles P-C4'-P energy: -3.089 tors. eta vs tors. theta energy: -12.787 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: 6, replica: 7 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -176.834663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.834663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.834663 (E_RNA) where: Base-Base interactions energy: -98.770 where: short stacking energy: -54.803 Base-Backbone interact. energy: 0.100 local terms energy: -78.164246 where: bonds (distance) C4'-P energy: -20.102 bonds (distance) P-C4' energy: -18.247 flat angles C4'-P-C4' energy: -16.931 flat angles P-C4'-P energy: -10.115 tors. eta vs tors. theta energy: -12.769 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: 7, replica: 2 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -164.803811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.803811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.843469 (E_RNA) where: Base-Base interactions energy: -88.775 where: short stacking energy: -46.019 Base-Backbone interact. energy: -0.064 local terms energy: -76.003637 where: bonds (distance) C4'-P energy: -15.246 bonds (distance) P-C4' energy: -21.036 flat angles C4'-P-C4' energy: -19.916 flat angles P-C4'-P energy: -12.305 tors. eta vs tors. theta energy: -7.502 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: 223 Temperature: 1.250000 Total energy: -167.201635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.201635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.201635 (E_RNA) where: Base-Base interactions energy: -91.411 where: short stacking energy: -51.765 Base-Backbone interact. energy: -0.225 local terms energy: -75.565136 where: bonds (distance) C4'-P energy: -20.214 bonds (distance) P-C4' energy: -17.242 flat angles C4'-P-C4' energy: -14.042 flat angles P-C4'-P energy: -12.057 tors. eta vs tors. theta energy: -12.011 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: 9, replica: 1 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -140.511265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.511265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.511265 (E_RNA) where: Base-Base interactions energy: -69.068 where: short stacking energy: -40.391 Base-Backbone interact. energy: -0.307 local terms energy: -71.136529 where: bonds (distance) C4'-P energy: -17.585 bonds (distance) P-C4' energy: -21.609 flat angles C4'-P-C4' energy: -21.139 flat angles P-C4'-P energy: -9.428 tors. eta vs tors. theta energy: -1.376 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: 10, replica: 9 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -145.797916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.797916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.812534 (E_RNA) where: Base-Base interactions energy: -78.972 where: short stacking energy: -46.009 Base-Backbone interact. energy: -0.133 local terms energy: -66.708204 where: bonds (distance) C4'-P energy: -12.133 bonds (distance) P-C4' energy: -17.452 flat angles C4'-P-C4' energy: -19.467 flat angles P-C4'-P energy: -9.178 tors. eta vs tors. theta energy: -8.478 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: 6 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -230.325773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.325773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.350802 (E_RNA) where: Base-Base interactions energy: -129.606 where: short stacking energy: -83.002 Base-Backbone interact. energy: -0.009 local terms energy: -100.735618 where: bonds (distance) C4'-P energy: -19.250 bonds (distance) P-C4' energy: -20.015 flat angles C4'-P-C4' energy: -24.489 flat angles P-C4'-P energy: -12.074 tors. eta vs tors. theta energy: -24.908 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: 5 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -231.116659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.116659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.116659 (E_RNA) where: Base-Base interactions energy: -133.454 where: short stacking energy: -88.684 Base-Backbone interact. energy: -0.149 local terms energy: -97.514138 where: bonds (distance) C4'-P energy: -18.749 bonds (distance) P-C4' energy: -19.845 flat angles C4'-P-C4' energy: -18.123 flat angles P-C4'-P energy: -18.493 tors. eta vs tors. theta energy: -22.305 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: 10 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -203.520809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.520809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.753336 (E_RNA) where: Base-Base interactions energy: -108.367 where: short stacking energy: -63.135 Base-Backbone interact. energy: -0.766 local terms energy: -94.619989 where: bonds (distance) C4'-P energy: -17.062 bonds (distance) P-C4' energy: -23.003 flat angles C4'-P-C4' energy: -23.118 flat angles P-C4'-P energy: -15.672 tors. eta vs tors. theta energy: -15.766 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: 8 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -188.112910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.112910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.184485 (E_RNA) where: Base-Base interactions energy: -106.808 where: short stacking energy: -67.276 Base-Backbone interact. energy: -0.211 local terms energy: -81.166161 where: bonds (distance) C4'-P energy: -16.960 bonds (distance) P-C4' energy: -22.418 flat angles C4'-P-C4' energy: -17.374 flat angles P-C4'-P energy: -8.533 tors. eta vs tors. theta energy: -15.882 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: 5, replica: 7 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -185.349250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.349250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.386369 (E_RNA) where: Base-Base interactions energy: -100.854 where: short stacking energy: -57.966 Base-Backbone interact. energy: -0.136 local terms energy: -84.396484 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -23.160 flat angles C4'-P-C4' energy: -19.651 flat angles P-C4'-P energy: -9.550 tors. eta vs tors. theta energy: -9.593 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: 6, replica: 3 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -172.643859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.643859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.643859 (E_RNA) where: Base-Base interactions energy: -91.469 where: short stacking energy: -51.874 Base-Backbone interact. energy: -0.115 local terms energy: -81.060249 where: bonds (distance) C4'-P energy: -18.078 bonds (distance) P-C4' energy: -24.547 flat angles C4'-P-C4' energy: -18.590 flat angles P-C4'-P energy: -14.530 tors. eta vs tors. theta energy: -5.316 Dist. restrs. and SS energy: 0.000 (S_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: 224 Temperature: 1.200000 Total energy: -161.687776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.687776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.768256 (E_RNA) where: Base-Base interactions energy: -85.030 where: short stacking energy: -47.609 Base-Backbone interact. energy: -0.455 local terms energy: -76.283413 where: bonds (distance) C4'-P energy: -17.672 bonds (distance) P-C4' energy: -19.305 flat angles C4'-P-C4' energy: -21.802 flat angles P-C4'-P energy: -10.130 tors. eta vs tors. theta energy: -7.374 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: 8, replica: 2 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -183.511604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.511604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.730189 (E_RNA) where: Base-Base interactions energy: -108.203 where: short stacking energy: -71.467 Base-Backbone interact. energy: -0.009 local terms energy: -75.518468 where: bonds (distance) C4'-P energy: -13.558 bonds (distance) P-C4' energy: -17.044 flat angles C4'-P-C4' energy: -11.748 flat angles P-C4'-P energy: -11.489 tors. eta vs tors. theta energy: -21.680 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: 9, replica: 9 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -142.402695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.402695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.423953 (E_RNA) where: Base-Base interactions energy: -74.964 where: short stacking energy: -46.277 Base-Backbone interact. energy: -0.393 local terms energy: -67.067495 where: bonds (distance) C4'-P energy: -14.124 bonds (distance) P-C4' energy: -18.464 flat angles C4'-P-C4' energy: -14.852 flat angles P-C4'-P energy: -15.900 tors. eta vs tors. theta energy: -3.728 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: 1 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -125.422582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.422582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.422582 (E_RNA) where: Base-Base interactions energy: -66.280 where: short stacking energy: -31.158 Base-Backbone interact. energy: -0.209 local terms energy: -58.933879 where: bonds (distance) C4'-P energy: -17.421 bonds (distance) P-C4' energy: -19.201 flat angles C4'-P-C4' energy: -11.729 flat angles P-C4'-P energy: -11.345 tors. eta vs tors. theta energy: 0.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -221.126850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.126850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.158399 (E_RNA) where: Base-Base interactions energy: -125.891 where: short stacking energy: -78.526 Base-Backbone interact. energy: -0.208 local terms energy: -95.059338 where: bonds (distance) C4'-P energy: -19.899 bonds (distance) P-C4' energy: -21.006 flat angles C4'-P-C4' energy: -15.790 flat angles P-C4'-P energy: -17.780 tors. eta vs tors. theta energy: -20.584 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: 225 Temperature: 0.950000 Total energy: -215.383424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.383424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.404520 (E_RNA) where: Base-Base interactions energy: -120.419 where: short stacking energy: -77.629 Base-Backbone interact. energy: -0.030 local terms energy: -94.955466 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -18.636 flat angles C4'-P-C4' energy: -24.219 flat angles P-C4'-P energy: -12.572 tors. eta vs tors. theta energy: -18.640 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: 10 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -218.648649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.648649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.648649 (E_RNA) where: Base-Base interactions energy: -117.621 where: short stacking energy: -77.251 Base-Backbone interact. energy: -0.029 local terms energy: -100.998448 where: bonds (distance) C4'-P energy: -19.453 bonds (distance) P-C4' energy: -23.566 flat angles C4'-P-C4' energy: -22.740 flat angles P-C4'-P energy: -13.689 tors. eta vs tors. theta energy: -21.552 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: 4, replica: 7 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -210.370025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.370025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.527487 (E_RNA) where: Base-Base interactions energy: -113.292 where: short stacking energy: -68.165 Base-Backbone interact. energy: 0.546 local terms energy: -97.780756 where: bonds (distance) C4'-P energy: -21.863 bonds (distance) P-C4' energy: -24.379 flat angles C4'-P-C4' energy: -18.523 flat angles P-C4'-P energy: -13.962 tors. eta vs tors. theta energy: -19.055 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: 5, replica: 8 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -188.989238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.989238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.192907 (E_RNA) where: Base-Base interactions energy: -106.556 where: short stacking energy: -65.828 Base-Backbone interact. energy: -0.065 local terms energy: -82.572384 where: bonds (distance) C4'-P energy: -18.446 bonds (distance) P-C4' energy: -16.885 flat angles C4'-P-C4' energy: -20.758 flat angles P-C4'-P energy: -12.558 tors. eta vs tors. theta energy: -13.926 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: 6, replica: 4 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -174.748440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.748440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.823436 (E_RNA) where: Base-Base interactions energy: -87.020 where: short stacking energy: -51.176 Base-Backbone interact. energy: -0.923 local terms energy: -86.880546 where: bonds (distance) C4'-P energy: -18.968 bonds (distance) P-C4' energy: -19.150 flat angles C4'-P-C4' energy: -23.607 flat angles P-C4'-P energy: -16.435 tors. eta vs tors. theta energy: -8.721 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: 225 Temperature: 1.200000 Total energy: -164.171651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.171651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.286922 (E_RNA) where: Base-Base interactions energy: -85.522 where: short stacking energy: -57.134 Base-Backbone interact. energy: -0.132 local terms energy: -78.632425 where: bonds (distance) C4'-P energy: -18.177 bonds (distance) P-C4' energy: -22.793 flat angles C4'-P-C4' energy: -15.958 flat angles P-C4'-P energy: -9.165 tors. eta vs tors. theta energy: -12.540 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: 2 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -163.405809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.405809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.418068 (E_RNA) where: Base-Base interactions energy: -92.377 where: short stacking energy: -51.090 Base-Backbone interact. energy: 0.602 local terms energy: -71.642674 where: bonds (distance) C4'-P energy: -11.265 bonds (distance) P-C4' energy: -20.561 flat angles C4'-P-C4' energy: -18.411 flat angles P-C4'-P energy: -11.059 tors. eta vs tors. theta energy: -10.347 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: 225 Temperature: 1.300000 Total energy: -145.098691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.098691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.098691 (E_RNA) where: Base-Base interactions energy: -61.604 where: short stacking energy: -37.804 Base-Backbone interact. energy: -0.307 local terms energy: -83.187746 where: bonds (distance) C4'-P energy: -20.582 bonds (distance) P-C4' energy: -19.030 flat angles C4'-P-C4' energy: -22.783 flat angles P-C4'-P energy: -14.420 tors. eta vs tors. theta energy: -6.373 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: 10, replica: 1 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -138.186050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.186050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.437669 (E_RNA) where: Base-Base interactions energy: -74.955 where: short stacking energy: -47.419 Base-Backbone interact. energy: -0.153 local terms energy: -63.329854 where: bonds (distance) C4'-P energy: -8.647 bonds (distance) P-C4' energy: -17.647 flat angles C4'-P-C4' energy: -17.603 flat angles P-C4'-P energy: -10.447 tors. eta vs tors. theta energy: -8.986 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: 1, replica: 5 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -223.769839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.769839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.769839 (E_RNA) where: Base-Base interactions energy: -131.166 where: short stacking energy: -78.286 Base-Backbone interact. energy: 1.058 local terms energy: -93.662759 where: bonds (distance) C4'-P energy: -18.520 bonds (distance) P-C4' energy: -19.383 flat angles C4'-P-C4' energy: -18.882 flat angles P-C4'-P energy: -15.516 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: 2, replica: 6 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -229.108207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.108207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.108207 (E_RNA) where: Base-Base interactions energy: -128.537 where: short stacking energy: -85.792 Base-Backbone interact. energy: -0.025 local terms energy: -100.545937 where: bonds (distance) C4'-P energy: -16.799 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -20.553 flat angles P-C4'-P energy: -18.591 tors. eta vs tors. theta energy: -20.705 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: 3, replica: 7 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -208.125316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.125316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.125316 (E_RNA) where: Base-Base interactions energy: -115.806 where: short stacking energy: -73.582 Base-Backbone interact. energy: -0.156 local terms energy: -92.163681 where: bonds (distance) C4'-P energy: -19.486 bonds (distance) P-C4' energy: -24.266 flat angles C4'-P-C4' energy: -20.663 flat angles P-C4'-P energy: -12.764 tors. eta vs tors. theta energy: -14.984 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: 4, replica: 10 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -192.165492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.165492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.171542 (E_RNA) where: Base-Base interactions energy: -97.653 where: short stacking energy: -59.749 Base-Backbone interact. energy: -0.028 local terms energy: -94.491368 where: bonds (distance) C4'-P energy: -16.801 bonds (distance) P-C4' energy: -25.999 flat angles C4'-P-C4' energy: -18.232 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -15.628 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: 4 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -174.095047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.095047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.095047 (E_RNA) where: Base-Base interactions energy: -99.350 where: short stacking energy: -53.772 Base-Backbone interact. energy: -0.440 local terms energy: -74.305197 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -20.157 flat angles C4'-P-C4' energy: -14.661 flat angles P-C4'-P energy: -10.629 tors. eta vs tors. theta energy: -8.511 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: 6, replica: 8 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -163.771033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.771033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.786444 (E_RNA) where: Base-Base interactions energy: -89.151 where: short stacking energy: -50.278 Base-Backbone interact. energy: 1.090 local terms energy: -75.725802 where: bonds (distance) C4'-P energy: -14.142 bonds (distance) P-C4' energy: -20.996 flat angles C4'-P-C4' energy: -18.241 flat angles P-C4'-P energy: -14.730 tors. eta vs tors. theta energy: -7.616 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: 2 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -150.127069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.127069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.194324 (E_RNA) where: Base-Base interactions energy: -81.777 where: short stacking energy: -50.839 Base-Backbone interact. energy: -0.398 local terms energy: -68.019640 where: bonds (distance) C4'-P energy: -14.382 bonds (distance) P-C4' energy: -19.247 flat angles C4'-P-C4' energy: -12.586 flat angles P-C4'-P energy: -16.185 tors. eta vs tors. theta energy: -5.619 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: 3 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -151.177754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.177754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.182071 (E_RNA) where: Base-Base interactions energy: -78.663 where: short stacking energy: -48.702 Base-Backbone interact. energy: -0.496 local terms energy: -72.022574 where: bonds (distance) C4'-P energy: -13.218 bonds (distance) P-C4' energy: -18.370 flat angles C4'-P-C4' energy: -16.468 flat angles P-C4'-P energy: -14.265 tors. eta vs tors. theta energy: -9.701 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: 1 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -128.384687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.384687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.582184 (E_RNA) where: Base-Base interactions energy: -64.299 where: short stacking energy: -36.526 Base-Backbone interact. energy: -0.319 local terms energy: -63.964104 where: bonds (distance) C4'-P energy: -17.958 bonds (distance) P-C4' energy: -17.058 flat angles C4'-P-C4' energy: -14.433 flat angles P-C4'-P energy: -11.769 tors. eta vs tors. theta energy: -2.747 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: 9 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -144.669846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.669846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.669846 (E_RNA) where: Base-Base interactions energy: -79.749 where: short stacking energy: -41.523 Base-Backbone interact. energy: -0.296 local terms energy: -64.624511 where: bonds (distance) C4'-P energy: -15.316 bonds (distance) P-C4' energy: -22.909 flat angles C4'-P-C4' energy: -16.575 flat angles P-C4'-P energy: -6.229 tors. eta vs tors. theta energy: -3.595 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -231.395956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.395956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.405636 (E_RNA) where: Base-Base interactions energy: -138.871 where: short stacking energy: -84.517 Base-Backbone interact. energy: -0.174 local terms energy: -92.360201 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -20.981 flat angles C4'-P-C4' energy: -14.667 flat angles P-C4'-P energy: -11.330 tors. eta vs tors. theta energy: -22.902 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: 2, replica: 7 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -227.088588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.088588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.088588 (E_RNA) where: Base-Base interactions energy: -125.929 where: short stacking energy: -87.276 Base-Backbone interact. energy: -0.005 local terms energy: -101.154684 where: bonds (distance) C4'-P energy: -19.774 bonds (distance) P-C4' energy: -17.331 flat angles C4'-P-C4' energy: -21.968 flat angles P-C4'-P energy: -16.823 tors. eta vs tors. theta energy: -25.259 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: 6 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -203.292515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.292515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.364580 (E_RNA) where: Base-Base interactions energy: -104.346 where: short stacking energy: -61.729 Base-Backbone interact. energy: -0.515 local terms energy: -98.503322 where: bonds (distance) C4'-P energy: -22.503 bonds (distance) P-C4' energy: -19.778 flat angles C4'-P-C4' energy: -19.036 flat angles P-C4'-P energy: -13.803 tors. eta vs tors. theta energy: -23.383 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: 10 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -213.700663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.700663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.700663 (E_RNA) where: Base-Base interactions energy: -119.840 where: short stacking energy: -79.578 Base-Backbone interact. energy: -0.030 local terms energy: -93.830580 where: bonds (distance) C4'-P energy: -18.680 bonds (distance) P-C4' energy: -23.379 flat angles C4'-P-C4' energy: -19.394 flat angles P-C4'-P energy: -15.762 tors. eta vs tors. theta energy: -16.616 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: 5, replica: 4 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -193.980277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.980277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.980277 (E_RNA) where: Base-Base interactions energy: -103.335 where: short stacking energy: -60.658 Base-Backbone interact. energy: -0.084 local terms energy: -90.561001 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -20.922 flat angles C4'-P-C4' energy: -19.746 flat angles P-C4'-P energy: -12.970 tors. eta vs tors. theta energy: -16.539 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: 2 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -170.868083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.868083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.900941 (E_RNA) where: Base-Base interactions energy: -95.539 where: short stacking energy: -50.928 Base-Backbone interact. energy: -0.067 local terms energy: -75.294936 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -17.250 flat angles C4'-P-C4' energy: -12.265 flat angles P-C4'-P energy: -12.924 tors. eta vs tors. theta energy: -11.765 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: 8 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -157.883184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.883184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.903793 (E_RNA) where: Base-Base interactions energy: -89.614 where: short stacking energy: -57.648 Base-Backbone interact. energy: -0.756 local terms energy: -67.534659 where: bonds (distance) C4'-P energy: -17.304 bonds (distance) P-C4' energy: -15.461 flat angles C4'-P-C4' energy: -13.120 flat angles P-C4'-P energy: -13.981 tors. eta vs tors. theta energy: -7.668 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: 3 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -158.193067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.193067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.244411 (E_RNA) where: Base-Base interactions energy: -77.945 where: short stacking energy: -50.347 Base-Backbone interact. energy: -0.116 local terms energy: -80.183342 where: bonds (distance) C4'-P energy: -16.567 bonds (distance) P-C4' energy: -19.700 flat angles C4'-P-C4' energy: -19.697 flat angles P-C4'-P energy: -14.648 tors. eta vs tors. theta energy: -9.571 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: 1 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -149.474389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.474389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.655449 (E_RNA) where: Base-Base interactions energy: -80.947 where: short stacking energy: -49.674 Base-Backbone interact. energy: -0.731 local terms energy: -67.977004 where: bonds (distance) C4'-P energy: -14.009 bonds (distance) P-C4' energy: -17.478 flat angles C4'-P-C4' energy: -20.235 flat angles P-C4'-P energy: -9.202 tors. eta vs tors. theta energy: -7.053 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: 9 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -144.323067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.323067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.323067 (E_RNA) where: Base-Base interactions energy: -81.959 where: short stacking energy: -37.154 Base-Backbone interact. energy: -0.434 local terms energy: -61.930128 where: bonds (distance) C4'-P energy: -14.250 bonds (distance) P-C4' energy: -13.428 flat angles C4'-P-C4' energy: -17.610 flat angles P-C4'-P energy: -11.808 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: 5 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -242.373070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.373070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.421469 (E_RNA) where: Base-Base interactions energy: -134.802 where: short stacking energy: -92.337 Base-Backbone interact. energy: 0.113 local terms energy: -107.732184 where: bonds (distance) C4'-P energy: -21.434 bonds (distance) P-C4' energy: -24.934 flat angles C4'-P-C4' energy: -20.369 flat angles P-C4'-P energy: -14.516 tors. eta vs tors. theta energy: -26.479 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: 228 Temperature: 0.950000 Total energy: -215.372245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.372245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.381997 (E_RNA) where: Base-Base interactions energy: -115.733 where: short stacking energy: -76.164 Base-Backbone interact. energy: -0.114 local terms energy: -99.535263 where: bonds (distance) C4'-P energy: -17.017 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -21.934 flat angles P-C4'-P energy: -14.503 tors. eta vs tors. theta energy: -21.867 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: 228 Temperature: 1.000000 Total energy: -225.713062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.713062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.714975 (E_RNA) where: Base-Base interactions energy: -125.011 where: short stacking energy: -85.484 Base-Backbone interact. energy: -0.182 local terms energy: -100.521861 where: bonds (distance) C4'-P energy: -20.165 bonds (distance) P-C4' energy: -18.832 flat angles C4'-P-C4' energy: -25.251 flat angles P-C4'-P energy: -12.297 tors. eta vs tors. theta energy: -23.977 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: 228 Temperature: 1.050000 Total energy: -200.519910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.519910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.621536 (E_RNA) where: Base-Base interactions energy: -111.138 where: short stacking energy: -74.886 Base-Backbone interact. energy: 0.265 local terms energy: -89.748562 where: bonds (distance) C4'-P energy: -18.338 bonds (distance) P-C4' energy: -21.232 flat angles C4'-P-C4' energy: -22.495 flat angles P-C4'-P energy: -11.151 tors. eta vs tors. theta energy: -16.532 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: 5, replica: 2 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -188.825845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.825845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.825845 (E_RNA) where: Base-Base interactions energy: -101.270 where: short stacking energy: -61.961 Base-Backbone interact. energy: -0.007 local terms energy: -87.548486 where: bonds (distance) C4'-P energy: -19.215 bonds (distance) P-C4' energy: -21.249 flat angles C4'-P-C4' energy: -19.692 flat angles P-C4'-P energy: -14.782 tors. eta vs tors. theta energy: -12.610 Dist. restrs. and SS energy: 0.000 (S_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: 228 Temperature: 1.150000 Total energy: -173.041256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.041256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.106661 (E_RNA) where: Base-Base interactions energy: -93.068 where: short stacking energy: -58.055 Base-Backbone interact. energy: -0.322 local terms energy: -79.716338 where: bonds (distance) C4'-P energy: -18.732 bonds (distance) P-C4' energy: -22.309 flat angles C4'-P-C4' energy: -20.170 flat angles P-C4'-P energy: -9.322 tors. eta vs tors. theta energy: -9.183 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: 3 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -181.281574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.281574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.507384 (E_RNA) where: Base-Base interactions energy: -98.363 where: short stacking energy: -53.563 Base-Backbone interact. energy: -0.147 local terms energy: -82.997151 where: bonds (distance) C4'-P energy: -19.453 bonds (distance) P-C4' energy: -20.808 flat angles C4'-P-C4' energy: -12.944 flat angles P-C4'-P energy: -13.263 tors. eta vs tors. theta energy: -16.529 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: 8, replica: 8 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -139.602477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.602477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.612727 (E_RNA) where: Base-Base interactions energy: -67.178 where: short stacking energy: -38.656 Base-Backbone interact. energy: -0.732 local terms energy: -71.702923 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -17.238 flat angles C4'-P-C4' energy: -15.922 flat angles P-C4'-P energy: -8.646 tors. eta vs tors. theta energy: -6.582 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: 9 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -149.084878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.084878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.739583 (E_RNA) where: Base-Base interactions energy: -91.482 where: short stacking energy: -50.192 Base-Backbone interact. energy: 1.933 local terms energy: -60.190373 where: bonds (distance) C4'-P energy: -13.539 bonds (distance) P-C4' energy: -15.347 flat angles C4'-P-C4' energy: -13.080 flat angles P-C4'-P energy: -9.221 tors. eta vs tors. theta energy: -9.004 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: 10, replica: 1 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -138.150445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.150445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.150445 (E_RNA) where: Base-Base interactions energy: -70.963 where: short stacking energy: -36.974 Base-Backbone interact. energy: -0.232 local terms energy: -66.955222 where: bonds (distance) C4'-P energy: -19.108 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -15.614 flat angles P-C4'-P energy: -7.380 tors. eta vs tors. theta energy: -2.294 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: 1, replica: 5 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -239.497503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.497503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.497672 (E_RNA) where: Base-Base interactions energy: -132.338 where: short stacking energy: -88.065 Base-Backbone interact. energy: -0.014 local terms energy: -107.146234 where: bonds (distance) C4'-P energy: -21.083 bonds (distance) P-C4' energy: -21.893 flat angles C4'-P-C4' energy: -23.163 flat angles P-C4'-P energy: -13.842 tors. eta vs tors. theta energy: -27.165 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: 2, replica: 10 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -218.480159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.480159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.480159 (E_RNA) where: Base-Base interactions energy: -126.389 where: short stacking energy: -81.504 Base-Backbone interact. energy: -0.111 local terms energy: -91.980121 where: bonds (distance) C4'-P energy: -17.842 bonds (distance) P-C4' energy: -25.256 flat angles C4'-P-C4' energy: -19.639 flat angles P-C4'-P energy: -10.376 tors. eta vs tors. theta energy: -18.867 Dist. restrs. and SS energy: -0.000 (S_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: 229 Temperature: 1.000000 Total energy: -208.563348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.563348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.563348 (E_RNA) where: Base-Base interactions energy: -112.301 where: short stacking energy: -73.253 Base-Backbone interact. energy: -0.149 local terms energy: -96.113289 where: bonds (distance) C4'-P energy: -22.329 bonds (distance) P-C4' energy: -20.247 flat angles C4'-P-C4' energy: -21.275 flat angles P-C4'-P energy: -13.517 tors. eta vs tors. theta energy: -18.745 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: 4, replica: 6 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -208.321308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.321308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.377835 (E_RNA) where: Base-Base interactions energy: -108.727 where: short stacking energy: -64.805 Base-Backbone interact. energy: 0.361 local terms energy: -100.012181 where: bonds (distance) C4'-P energy: -25.169 bonds (distance) P-C4' energy: -21.411 flat angles C4'-P-C4' energy: -22.082 flat angles P-C4'-P energy: -10.010 tors. eta vs tors. theta energy: -21.341 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: 2 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -171.956500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.956500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.956500 (E_RNA) where: Base-Base interactions energy: -91.359 where: short stacking energy: -56.859 Base-Backbone interact. energy: -0.278 local terms energy: -80.319965 where: bonds (distance) C4'-P energy: -19.416 bonds (distance) P-C4' energy: -15.718 flat angles C4'-P-C4' energy: -22.144 flat angles P-C4'-P energy: -7.179 tors. eta vs tors. theta energy: -15.863 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: 6, replica: 3 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -171.188821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.188821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.225767 (E_RNA) where: Base-Base interactions energy: -88.120 where: short stacking energy: -59.560 Base-Backbone interact. energy: -0.464 local terms energy: -82.641881 where: bonds (distance) C4'-P energy: -15.838 bonds (distance) P-C4' energy: -21.033 flat angles C4'-P-C4' energy: -18.953 flat angles P-C4'-P energy: -11.311 tors. eta vs tors. theta energy: -15.507 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: 4 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -167.151551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.151551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.387295 (E_RNA) where: Base-Base interactions energy: -79.987 where: short stacking energy: -46.107 Base-Backbone interact. energy: -0.336 local terms energy: -87.064749 where: bonds (distance) C4'-P energy: -17.101 bonds (distance) P-C4' energy: -17.987 flat angles C4'-P-C4' energy: -24.163 flat angles P-C4'-P energy: -14.433 tors. eta vs tors. theta energy: -13.380 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: 8, replica: 8 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -141.340348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.340348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.464137 (E_RNA) where: Base-Base interactions energy: -70.983 where: short stacking energy: -38.647 Base-Backbone interact. energy: -0.164 local terms energy: -70.316738 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -18.362 flat angles C4'-P-C4' energy: -16.837 flat angles P-C4'-P energy: -6.718 tors. eta vs tors. theta energy: -5.423 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: 9, replica: 9 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -147.129991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.129991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.262632 (E_RNA) where: Base-Base interactions energy: -73.561 where: short stacking energy: -43.308 Base-Backbone interact. energy: 1.322 local terms energy: -75.024126 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -18.884 flat angles C4'-P-C4' energy: -16.773 flat angles P-C4'-P energy: -12.137 tors. eta vs tors. theta energy: -6.667 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: 229 Temperature: 1.350000 Total energy: -136.368343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.368343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.392242 (E_RNA) where: Base-Base interactions energy: -77.382 where: short stacking energy: -46.219 Base-Backbone interact. energy: 0.191 local terms energy: -59.200665 where: bonds (distance) C4'-P energy: -16.626 bonds (distance) P-C4' energy: -17.002 flat angles C4'-P-C4' energy: -18.183 flat angles P-C4'-P energy: -4.291 tors. eta vs tors. theta energy: -3.099 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: 10 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -232.754963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.754963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.821458 (E_RNA) where: Base-Base interactions energy: -131.806 where: short stacking energy: -80.670 Base-Backbone interact. energy: -0.064 local terms energy: -100.950895 where: bonds (distance) C4'-P energy: -17.251 bonds (distance) P-C4' energy: -21.546 flat angles C4'-P-C4' energy: -26.223 flat angles P-C4'-P energy: -12.702 tors. eta vs tors. theta energy: -23.228 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: 2, replica: 5 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -212.260416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.260416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.325094 (E_RNA) where: Base-Base interactions energy: -125.717 where: short stacking energy: -86.414 Base-Backbone interact. energy: -0.140 local terms energy: -86.467835 where: bonds (distance) C4'-P energy: -22.151 bonds (distance) P-C4' energy: -15.996 flat angles C4'-P-C4' energy: -16.137 flat angles P-C4'-P energy: -12.519 tors. eta vs tors. theta energy: -19.665 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: 3, replica: 7 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -201.197545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.197545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.376957 (E_RNA) where: Base-Base interactions energy: -116.157 where: short stacking energy: -80.226 Base-Backbone interact. energy: -0.209 local terms energy: -85.010944 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -20.305 flat angles C4'-P-C4' energy: -16.679 flat angles P-C4'-P energy: -11.978 tors. eta vs tors. theta energy: -15.470 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: 4, replica: 6 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -190.928727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.928727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.146815 (E_RNA) where: Base-Base interactions energy: -111.001 where: short stacking energy: -69.743 Base-Backbone interact. energy: -0.010 local terms energy: -80.135307 where: bonds (distance) C4'-P energy: -11.724 bonds (distance) P-C4' energy: -20.209 flat angles C4'-P-C4' energy: -21.515 flat angles P-C4'-P energy: -6.568 tors. eta vs tors. theta energy: -20.119 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -181.259793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.259793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.261564 (E_RNA) where: Base-Base interactions energy: -96.124 where: short stacking energy: -56.263 Base-Backbone interact. energy: 0.526 local terms energy: -85.662797 where: bonds (distance) C4'-P energy: -19.253 bonds (distance) P-C4' energy: -21.356 flat angles C4'-P-C4' energy: -20.284 flat angles P-C4'-P energy: -14.179 tors. eta vs tors. theta energy: -10.591 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: 3 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -185.595071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.595071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.143685 (E_RNA) where: Base-Base interactions energy: -103.102 where: short stacking energy: -61.294 Base-Backbone interact. energy: -0.088 local terms energy: -82.953552 where: bonds (distance) C4'-P energy: -16.596 bonds (distance) P-C4' energy: -17.765 flat angles C4'-P-C4' energy: -19.120 flat angles P-C4'-P energy: -12.965 tors. eta vs tors. theta energy: -16.508 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -161.851260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.851260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.851260 (E_RNA) where: Base-Base interactions energy: -87.885 where: short stacking energy: -58.672 Base-Backbone interact. energy: -0.073 local terms energy: -73.893071 where: bonds (distance) C4'-P energy: -17.843 bonds (distance) P-C4' energy: -17.466 flat angles C4'-P-C4' energy: -17.370 flat angles P-C4'-P energy: -13.470 tors. eta vs tors. theta energy: -7.743 Dist. restrs. and SS energy: -0.000 (S_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: 230 Temperature: 1.250000 Total energy: -159.096426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.096426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.097564 (E_RNA) where: Base-Base interactions energy: -76.633 where: short stacking energy: -45.720 Base-Backbone interact. energy: -0.669 local terms energy: -81.795393 where: bonds (distance) C4'-P energy: -17.991 bonds (distance) P-C4' energy: -21.917 flat angles C4'-P-C4' energy: -20.779 flat angles P-C4'-P energy: -9.804 tors. eta vs tors. theta energy: -11.304 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: 230 Temperature: 1.300000 Total energy: -144.974905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.974905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.984692 (E_RNA) where: Base-Base interactions energy: -66.871 where: short stacking energy: -32.958 Base-Backbone interact. energy: 0.246 local terms energy: -78.359904 where: bonds (distance) C4'-P energy: -21.227 bonds (distance) P-C4' energy: -18.604 flat angles C4'-P-C4' energy: -23.640 flat angles P-C4'-P energy: -7.832 tors. eta vs tors. theta energy: -7.057 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: 9 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -139.624068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.624068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.626160 (E_RNA) where: Base-Base interactions energy: -77.134 where: short stacking energy: -38.640 Base-Backbone interact. energy: -0.346 local terms energy: -62.145618 where: bonds (distance) C4'-P energy: -19.689 bonds (distance) P-C4' energy: -20.404 flat angles C4'-P-C4' energy: -9.996 flat angles P-C4'-P energy: -8.838 tors. eta vs tors. theta energy: -3.219 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: 10 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -228.179148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.179148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.179148 (E_RNA) where: Base-Base interactions energy: -132.142 where: short stacking energy: -80.039 Base-Backbone interact. energy: -0.074 local terms energy: -95.962916 where: bonds (distance) C4'-P energy: -19.966 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -21.294 flat angles P-C4'-P energy: -11.677 tors. eta vs tors. theta energy: -19.722 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -217.345726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.345726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.345726 (E_RNA) where: Base-Base interactions energy: -110.654 where: short stacking energy: -74.585 Base-Backbone interact. energy: 1.139 local terms energy: -107.830530 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -24.186 flat angles C4'-P-C4' energy: -24.137 flat angles P-C4'-P energy: -15.776 tors. eta vs tors. theta energy: -22.450 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: 5 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -208.005263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.005263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.022854 (E_RNA) where: Base-Base interactions energy: -109.431 where: short stacking energy: -65.686 Base-Backbone interact. energy: -0.148 local terms energy: -98.444484 where: bonds (distance) C4'-P energy: -19.155 bonds (distance) P-C4' energy: -22.818 flat angles C4'-P-C4' energy: -24.781 flat angles P-C4'-P energy: -13.626 tors. eta vs tors. theta energy: -18.064 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: 2 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -181.142513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.142513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.160662 (E_RNA) where: Base-Base interactions energy: -93.924 where: short stacking energy: -59.890 Base-Backbone interact. energy: -0.458 local terms energy: -86.779201 where: bonds (distance) C4'-P energy: -17.797 bonds (distance) P-C4' energy: -20.466 flat angles C4'-P-C4' energy: -21.783 flat angles P-C4'-P energy: -17.750 tors. eta vs tors. theta energy: -8.983 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: 6 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -181.154496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.154496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.154496 (E_RNA) where: Base-Base interactions energy: -95.725 where: short stacking energy: -61.043 Base-Backbone interact. energy: -0.063 local terms energy: -85.366574 where: bonds (distance) C4'-P energy: -21.427 bonds (distance) P-C4' energy: -20.368 flat angles C4'-P-C4' energy: -17.562 flat angles P-C4'-P energy: -9.693 tors. eta vs tors. theta energy: -16.316 Dist. restrs. and SS energy: 0.000 (S_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: 231 Temperature: 1.150000 Total energy: -172.818865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.818865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.242208 (E_RNA) where: Base-Base interactions energy: -101.494 where: short stacking energy: -69.569 Base-Backbone interact. energy: -0.005 local terms energy: -71.743513 where: bonds (distance) C4'-P energy: -13.335 bonds (distance) P-C4' energy: -22.720 flat angles C4'-P-C4' energy: -15.094 flat angles P-C4'-P energy: -7.470 tors. eta vs tors. theta energy: -13.125 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: 7, replica: 3 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -168.022183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.022183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.050483 (E_RNA) where: Base-Base interactions energy: -88.344 where: short stacking energy: -55.085 Base-Backbone interact. energy: 0.122 local terms energy: -79.828285 where: bonds (distance) C4'-P energy: -17.411 bonds (distance) P-C4' energy: -18.904 flat angles C4'-P-C4' energy: -16.599 flat angles P-C4'-P energy: -10.412 tors. eta vs tors. theta energy: -16.501 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: 1 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -151.681464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.681464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.726531 (E_RNA) where: Base-Base interactions energy: -73.480 where: short stacking energy: -46.977 Base-Backbone interact. energy: -0.018 local terms energy: -78.228073 where: bonds (distance) C4'-P energy: -20.758 bonds (distance) P-C4' energy: -21.909 flat angles C4'-P-C4' energy: -19.013 flat angles P-C4'-P energy: -10.560 tors. eta vs tors. theta energy: -5.989 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: 231 Temperature: 1.300000 Total energy: -160.384530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.384530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.413297 (E_RNA) where: Base-Base interactions energy: -91.663 where: short stacking energy: -53.968 Base-Backbone interact. energy: -0.165 local terms energy: -68.584896 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -8.683 flat angles C4'-P-C4' energy: -16.126 flat angles P-C4'-P energy: -7.817 tors. eta vs tors. theta energy: -11.754 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: 231 Temperature: 1.350000 Total energy: -129.659493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.659493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.668511 (E_RNA) where: Base-Base interactions energy: -60.249 where: short stacking energy: -36.169 Base-Backbone interact. energy: -0.716 local terms energy: -68.704230 where: bonds (distance) C4'-P energy: -14.441 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -14.145 flat angles P-C4'-P energy: -11.450 tors. eta vs tors. theta energy: -5.140 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: 7 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -246.539580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.539580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.548924 (E_RNA) where: Base-Base interactions energy: -137.533 where: short stacking energy: -99.533 Base-Backbone interact. energy: -0.005 local terms energy: -109.010962 where: bonds (distance) C4'-P energy: -19.548 bonds (distance) P-C4' energy: -21.940 flat angles C4'-P-C4' energy: -25.428 flat angles P-C4'-P energy: -11.380 tors. eta vs tors. theta energy: -30.717 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: 232 Temperature: 0.950000 Total energy: -222.924794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.924794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.932683 (E_RNA) where: Base-Base interactions energy: -122.220 where: short stacking energy: -81.097 Base-Backbone interact. energy: -0.402 local terms energy: -100.310963 where: bonds (distance) C4'-P energy: -17.498 bonds (distance) P-C4' energy: -20.777 flat angles C4'-P-C4' energy: -26.204 flat angles P-C4'-P energy: -12.296 tors. eta vs tors. theta energy: -23.536 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: 5 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -206.990710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.990710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.000410 (E_RNA) where: Base-Base interactions energy: -114.513 where: short stacking energy: -69.299 Base-Backbone interact. energy: -0.289 local terms energy: -92.198324 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -22.669 flat angles C4'-P-C4' energy: -19.944 flat angles P-C4'-P energy: -10.920 tors. eta vs tors. theta energy: -15.842 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: 2 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -176.294920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.294920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.353009 (E_RNA) where: Base-Base interactions energy: -90.452 where: short stacking energy: -63.935 Base-Backbone interact. energy: -0.076 local terms energy: -85.824930 where: bonds (distance) C4'-P energy: -19.564 bonds (distance) P-C4' energy: -21.908 flat angles C4'-P-C4' energy: -22.832 flat angles P-C4'-P energy: -10.789 tors. eta vs tors. theta energy: -10.732 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: 5, replica: 8 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -184.170384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.170384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.170384 (E_RNA) where: Base-Base interactions energy: -97.510 where: short stacking energy: -59.748 Base-Backbone interact. energy: -0.006 local terms energy: -86.654091 where: bonds (distance) C4'-P energy: -21.852 bonds (distance) P-C4' energy: -20.154 flat angles C4'-P-C4' energy: -19.930 flat angles P-C4'-P energy: -11.844 tors. eta vs tors. theta energy: -12.875 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: 6, replica: 6 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -188.394276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.394276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.394276 (E_RNA) where: Base-Base interactions energy: -97.574 where: short stacking energy: -59.186 Base-Backbone interact. energy: -0.156 local terms energy: -90.664454 where: bonds (distance) C4'-P energy: -20.643 bonds (distance) P-C4' energy: -21.675 flat angles C4'-P-C4' energy: -19.862 flat angles P-C4'-P energy: -15.704 tors. eta vs tors. theta energy: -12.780 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: 232 Temperature: 1.200000 Total energy: -167.892796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.892796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.942486 (E_RNA) where: Base-Base interactions energy: -94.539 where: short stacking energy: -54.056 Base-Backbone interact. energy: -0.207 local terms energy: -73.195936 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -12.661 flat angles C4'-P-C4' energy: -19.463 flat angles P-C4'-P energy: -7.121 tors. eta vs tors. theta energy: -9.517 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: 1 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -159.179548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.179548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.209818 (E_RNA) where: Base-Base interactions energy: -81.607 where: short stacking energy: -44.789 Base-Backbone interact. energy: -0.202 local terms energy: -77.400469 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -18.395 flat angles C4'-P-C4' energy: -14.852 flat angles P-C4'-P energy: -9.126 tors. eta vs tors. theta energy: -12.664 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: 9, replica: 4 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -145.595595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.595595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.595595 (E_RNA) where: Base-Base interactions energy: -78.726 where: short stacking energy: -47.338 Base-Backbone interact. energy: -0.070 local terms energy: -66.799285 where: bonds (distance) C4'-P energy: -16.001 bonds (distance) P-C4' energy: -20.298 flat angles C4'-P-C4' energy: -12.020 flat angles P-C4'-P energy: -10.668 tors. eta vs tors. theta energy: -7.813 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: 10, replica: 9 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -134.328134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.328134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.397910 (E_RNA) where: Base-Base interactions energy: -67.758 where: short stacking energy: -40.475 Base-Backbone interact. energy: -0.090 local terms energy: -66.550397 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -19.665 flat angles C4'-P-C4' energy: -13.162 flat angles P-C4'-P energy: -9.032 tors. eta vs tors. theta energy: -4.688 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: 1, replica: 7 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -249.783115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.783115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.840404 (E_RNA) where: Base-Base interactions energy: -140.275 where: short stacking energy: -95.456 Base-Backbone interact. energy: -0.003 local terms energy: -109.562301 where: bonds (distance) C4'-P energy: -22.855 bonds (distance) P-C4' energy: -19.212 flat angles C4'-P-C4' energy: -20.765 flat angles P-C4'-P energy: -14.426 tors. eta vs tors. theta energy: -32.304 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: 10 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -204.305661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.305661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.305661 (E_RNA) where: Base-Base interactions energy: -104.102 where: short stacking energy: -73.775 Base-Backbone interact. energy: -0.099 local terms energy: -100.104985 where: bonds (distance) C4'-P energy: -20.086 bonds (distance) P-C4' energy: -25.259 flat angles C4'-P-C4' energy: -20.508 flat angles P-C4'-P energy: -14.959 tors. eta vs tors. theta energy: -19.293 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: 5 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -212.725140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.725140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.725140 (E_RNA) where: Base-Base interactions energy: -119.480 where: short stacking energy: -76.930 Base-Backbone interact. energy: -0.359 local terms energy: -92.886750 where: bonds (distance) C4'-P energy: -19.742 bonds (distance) P-C4' energy: -22.696 flat angles C4'-P-C4' energy: -22.004 flat angles P-C4'-P energy: -12.495 tors. eta vs tors. theta energy: -15.949 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: 4, replica: 8 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -201.885942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.885942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.921858 (E_RNA) where: Base-Base interactions energy: -113.804 where: short stacking energy: -72.323 Base-Backbone interact. energy: 0.208 local terms energy: -88.325823 where: bonds (distance) C4'-P energy: -19.320 bonds (distance) P-C4' energy: -22.251 flat angles C4'-P-C4' energy: -18.018 flat angles P-C4'-P energy: -10.043 tors. eta vs tors. theta energy: -18.694 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: 2 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -192.014081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.014081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.035765 (E_RNA) where: Base-Base interactions energy: -104.332 where: short stacking energy: -65.258 Base-Backbone interact. energy: -0.132 local terms energy: -87.571809 where: bonds (distance) C4'-P energy: -13.918 bonds (distance) P-C4' energy: -20.449 flat angles C4'-P-C4' energy: -22.006 flat angles P-C4'-P energy: -11.671 tors. eta vs tors. theta energy: -19.528 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: 3 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -186.329324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.329324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.356888 (E_RNA) where: Base-Base interactions energy: -100.122 where: short stacking energy: -59.659 Base-Backbone interact. energy: -0.328 local terms energy: -85.906604 where: bonds (distance) C4'-P energy: -20.533 bonds (distance) P-C4' energy: -19.591 flat angles C4'-P-C4' energy: -17.630 flat angles P-C4'-P energy: -15.373 tors. eta vs tors. theta energy: -12.780 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: 6 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -149.481068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.481068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.664397 (E_RNA) where: Base-Base interactions energy: -76.285 where: short stacking energy: -46.533 Base-Backbone interact. energy: -0.180 local terms energy: -73.199191 where: bonds (distance) C4'-P energy: -18.806 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -10.604 flat angles P-C4'-P energy: -12.352 tors. eta vs tors. theta energy: -7.655 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: 4 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -165.306981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.306981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.306981 (E_RNA) where: Base-Base interactions energy: -93.786 where: short stacking energy: -58.956 Base-Backbone interact. energy: 3.356 local terms energy: -74.876179 where: bonds (distance) C4'-P energy: -16.319 bonds (distance) P-C4' energy: -20.538 flat angles C4'-P-C4' energy: -13.035 flat angles P-C4'-P energy: -15.201 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: 1 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -152.201790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.201790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.201790 (E_RNA) where: Base-Base interactions energy: -73.959 where: short stacking energy: -46.441 Base-Backbone interact. energy: 0.061 local terms energy: -78.304695 where: bonds (distance) C4'-P energy: -19.651 bonds (distance) P-C4' energy: -15.064 flat angles C4'-P-C4' energy: -18.442 flat angles P-C4'-P energy: -11.332 tors. eta vs tors. theta energy: -13.815 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: 10, replica: 9 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -145.503420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.503420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.587902 (E_RNA) where: Base-Base interactions energy: -71.698 where: short stacking energy: -37.544 Base-Backbone interact. energy: -0.145 local terms energy: -73.745041 where: bonds (distance) C4'-P energy: -13.193 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -16.229 flat angles P-C4'-P energy: -9.809 tors. eta vs tors. theta energy: -11.497 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: 7 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -246.727280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.727280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.763380 (E_RNA) where: Base-Base interactions energy: -138.005 where: short stacking energy: -92.101 Base-Backbone interact. energy: 0.160 local terms energy: -108.918662 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -22.576 flat angles C4'-P-C4' energy: -23.977 flat angles P-C4'-P energy: -15.465 tors. eta vs tors. theta energy: -25.617 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: 10 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -208.662988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.662988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.662988 (E_RNA) where: Base-Base interactions energy: -112.760 where: short stacking energy: -79.303 Base-Backbone interact. energy: -0.280 local terms energy: -95.623082 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -20.323 flat angles C4'-P-C4' energy: -21.005 flat angles P-C4'-P energy: -11.728 tors. eta vs tors. theta energy: -19.839 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: 3, replica: 5 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -212.231999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.231999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.418684 (E_RNA) where: Base-Base interactions energy: -118.667 where: short stacking energy: -79.134 Base-Backbone interact. energy: -0.070 local terms energy: -93.682445 where: bonds (distance) C4'-P energy: -17.679 bonds (distance) P-C4' energy: -18.033 flat angles C4'-P-C4' energy: -24.387 flat angles P-C4'-P energy: -17.858 tors. eta vs tors. theta energy: -15.724 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: 4, replica: 8 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -197.709507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.709507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.785621 (E_RNA) where: Base-Base interactions energy: -111.503 where: short stacking energy: -67.160 Base-Backbone interact. energy: -0.058 local terms energy: -86.225315 where: bonds (distance) C4'-P energy: -17.109 bonds (distance) P-C4' energy: -18.305 flat angles C4'-P-C4' energy: -22.257 flat angles P-C4'-P energy: -11.149 tors. eta vs tors. theta energy: -17.405 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: 2 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -206.615148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.615148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.663801 (E_RNA) where: Base-Base interactions energy: -120.056 where: short stacking energy: -79.705 Base-Backbone interact. energy: -0.591 local terms energy: -86.016798 where: bonds (distance) C4'-P energy: -13.363 bonds (distance) P-C4' energy: -18.884 flat angles C4'-P-C4' energy: -16.476 flat angles P-C4'-P energy: -14.710 tors. eta vs tors. theta energy: -22.583 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: 234 Temperature: 1.150000 Total energy: -159.294505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.294505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.294505 (E_RNA) where: Base-Base interactions energy: -76.082 where: short stacking energy: -37.078 Base-Backbone interact. energy: -0.301 local terms energy: -82.912228 where: bonds (distance) C4'-P energy: -21.385 bonds (distance) P-C4' energy: -20.263 flat angles C4'-P-C4' energy: -21.623 flat angles P-C4'-P energy: -11.412 tors. eta vs tors. theta energy: -8.228 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: 7, replica: 4 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -164.148631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.148631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.319351 (E_RNA) where: Base-Base interactions energy: -93.199 where: short stacking energy: -63.464 Base-Backbone interact. energy: -0.200 local terms energy: -70.919967 where: bonds (distance) C4'-P energy: -17.750 bonds (distance) P-C4' energy: -15.927 flat angles C4'-P-C4' energy: -16.080 flat angles P-C4'-P energy: -9.244 tors. eta vs tors. theta energy: -11.918 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: 8, replica: 6 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -147.540844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.540844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.691547 (E_RNA) where: Base-Base interactions energy: -83.697 where: short stacking energy: -50.019 Base-Backbone interact. energy: -0.233 local terms energy: -63.762191 where: bonds (distance) C4'-P energy: -14.782 bonds (distance) P-C4' energy: -14.970 flat angles C4'-P-C4' energy: -10.080 flat angles P-C4'-P energy: -9.789 tors. eta vs tors. theta energy: -14.141 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: 9 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -152.599559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.599559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.617784 (E_RNA) where: Base-Base interactions energy: -84.254 where: short stacking energy: -44.356 Base-Backbone interact. energy: 0.105 local terms energy: -68.469285 where: bonds (distance) C4'-P energy: -19.127 bonds (distance) P-C4' energy: -20.468 flat angles C4'-P-C4' energy: -14.540 flat angles P-C4'-P energy: -9.596 tors. eta vs tors. theta energy: -4.739 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: 1 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -125.767118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.767118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.802520 (E_RNA) where: Base-Base interactions energy: -64.485 where: short stacking energy: -41.100 Base-Backbone interact. energy: -0.191 local terms energy: -61.126324 where: bonds (distance) C4'-P energy: -14.318 bonds (distance) P-C4' energy: -20.551 flat angles C4'-P-C4' energy: -9.639 flat angles P-C4'-P energy: -12.081 tors. eta vs tors. theta energy: -4.538 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: 7 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -230.255377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.255377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.255377 (E_RNA) where: Base-Base interactions energy: -127.570 where: short stacking energy: -85.254 Base-Backbone interact. energy: -0.104 local terms energy: -102.582075 where: bonds (distance) C4'-P energy: -22.921 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -18.297 flat angles P-C4'-P energy: -14.546 tors. eta vs tors. theta energy: -23.578 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: 2, replica: 5 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -207.578755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.578755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.630041 (E_RNA) where: Base-Base interactions energy: -118.522 where: short stacking energy: -68.811 Base-Backbone interact. energy: 0.928 local terms energy: -90.035515 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -21.188 flat angles C4'-P-C4' energy: -22.291 flat angles P-C4'-P energy: -11.804 tors. eta vs tors. theta energy: -12.762 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: 10 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -193.932336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.932336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.084271 (E_RNA) where: Base-Base interactions energy: -99.183 where: short stacking energy: -64.230 Base-Backbone interact. energy: -0.162 local terms energy: -94.739901 where: bonds (distance) C4'-P energy: -21.236 bonds (distance) P-C4' energy: -20.098 flat angles C4'-P-C4' energy: -23.442 flat angles P-C4'-P energy: -13.107 tors. eta vs tors. theta energy: -16.857 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: 2 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -216.777731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.777731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.777731 (E_RNA) where: Base-Base interactions energy: -119.988 where: short stacking energy: -78.385 Base-Backbone interact. energy: -0.066 local terms energy: -96.723589 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -20.731 flat angles C4'-P-C4' energy: -20.884 flat angles P-C4'-P energy: -10.367 tors. eta vs tors. theta energy: -23.817 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: 5, replica: 8 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -182.402465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.402465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.402465 (E_RNA) where: Base-Base interactions energy: -102.198 where: short stacking energy: -53.297 Base-Backbone interact. energy: 0.886 local terms energy: -81.090656 where: bonds (distance) C4'-P energy: -19.978 bonds (distance) P-C4' energy: -19.473 flat angles C4'-P-C4' energy: -17.922 flat angles P-C4'-P energy: -12.045 tors. eta vs tors. theta energy: -11.672 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: 6, replica: 3 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -161.018377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.018377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.033258 (E_RNA) where: Base-Base interactions energy: -84.274 where: short stacking energy: -45.256 Base-Backbone interact. energy: -0.403 local terms energy: -76.356776 where: bonds (distance) C4'-P energy: -20.442 bonds (distance) P-C4' energy: -21.126 flat angles C4'-P-C4' energy: -14.346 flat angles P-C4'-P energy: -13.353 tors. eta vs tors. theta energy: -7.089 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: 4 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -163.074782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.074782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.074782 (E_RNA) where: Base-Base interactions energy: -87.410 where: short stacking energy: -55.216 Base-Backbone interact. energy: -0.215 local terms energy: -75.449760 where: bonds (distance) C4'-P energy: -16.911 bonds (distance) P-C4' energy: -18.732 flat angles C4'-P-C4' energy: -13.869 flat angles P-C4'-P energy: -14.263 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: 8, replica: 9 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -148.751566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.751566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.751566 (E_RNA) where: Base-Base interactions energy: -83.858 where: short stacking energy: -46.876 Base-Backbone interact. energy: 0.960 local terms energy: -65.854061 where: bonds (distance) C4'-P energy: -13.925 bonds (distance) P-C4' energy: -14.354 flat angles C4'-P-C4' energy: -16.227 flat angles P-C4'-P energy: -11.826 tors. eta vs tors. theta energy: -9.522 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -136.025501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.025501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.025501 (E_RNA) where: Base-Base interactions energy: -73.060 where: short stacking energy: -46.689 Base-Backbone interact. energy: -0.260 local terms energy: -62.705797 where: bonds (distance) C4'-P energy: -10.983 bonds (distance) P-C4' energy: -15.304 flat angles C4'-P-C4' energy: -17.165 flat angles P-C4'-P energy: -8.174 tors. eta vs tors. theta energy: -11.079 Dist. restrs. and SS energy: 0.000 (S_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: 235 Temperature: 1.350000 Total energy: -134.908259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.908259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.917164 (E_RNA) where: Base-Base interactions energy: -63.039 where: short stacking energy: -34.666 Base-Backbone interact. energy: -0.120 local terms energy: -71.758685 where: bonds (distance) C4'-P energy: -17.515 bonds (distance) P-C4' energy: -14.645 flat angles C4'-P-C4' energy: -17.763 flat angles P-C4'-P energy: -15.580 tors. eta vs tors. theta energy: -6.255 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: 5 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -238.249926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.249926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.600591 (E_RNA) where: Base-Base interactions energy: -138.989 where: short stacking energy: -93.712 Base-Backbone interact. energy: -0.136 local terms energy: -99.475773 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -19.767 flat angles P-C4'-P energy: -15.545 tors. eta vs tors. theta energy: -19.290 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -217.712850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.712850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.932020 (E_RNA) where: Base-Base interactions energy: -118.402 where: short stacking energy: -70.749 Base-Backbone interact. energy: -0.146 local terms energy: -99.383977 where: bonds (distance) C4'-P energy: -22.313 bonds (distance) P-C4' energy: -22.327 flat angles C4'-P-C4' energy: -15.483 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -20.393 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: 3, replica: 2 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -229.736861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.736861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.736861 (E_RNA) where: Base-Base interactions energy: -134.868 where: short stacking energy: -85.919 Base-Backbone interact. energy: 0.069 local terms energy: -94.938101 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -16.961 flat angles C4'-P-C4' energy: -21.292 flat angles P-C4'-P energy: -11.444 tors. eta vs tors. theta energy: -25.355 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: 4, replica: 10 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -195.611000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.611000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.611000 (E_RNA) where: Base-Base interactions energy: -107.122 where: short stacking energy: -67.559 Base-Backbone interact. energy: -0.220 local terms energy: -88.269549 where: bonds (distance) C4'-P energy: -22.159 bonds (distance) P-C4' energy: -17.993 flat angles C4'-P-C4' energy: -18.240 flat angles P-C4'-P energy: -13.779 tors. eta vs tors. theta energy: -16.098 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: 5, replica: 3 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -164.354025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.354025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.368479 (E_RNA) where: Base-Base interactions energy: -92.140 where: short stacking energy: -51.955 Base-Backbone interact. energy: -0.513 local terms energy: -71.715623 where: bonds (distance) C4'-P energy: -20.182 bonds (distance) P-C4' energy: -16.275 flat angles C4'-P-C4' energy: -17.816 flat angles P-C4'-P energy: -13.306 tors. eta vs tors. theta energy: -4.137 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: 8 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -160.891622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.891622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.906139 (E_RNA) where: Base-Base interactions energy: -76.822 where: short stacking energy: -45.781 Base-Backbone interact. energy: -0.280 local terms energy: -83.804851 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -21.647 flat angles C4'-P-C4' energy: -17.960 flat angles P-C4'-P energy: -8.814 tors. eta vs tors. theta energy: -12.152 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: 9 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -170.641166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.641166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.657870 (E_RNA) where: Base-Base interactions energy: -94.684 where: short stacking energy: -57.321 Base-Backbone interact. energy: -0.294 local terms energy: -75.680708 where: bonds (distance) C4'-P energy: -16.061 bonds (distance) P-C4' energy: -13.847 flat angles C4'-P-C4' energy: -18.713 flat angles P-C4'-P energy: -13.460 tors. eta vs tors. theta energy: -13.599 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: 4 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -176.330964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.330964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.330964 (E_RNA) where: Base-Base interactions energy: -90.252 where: short stacking energy: -55.492 Base-Backbone interact. energy: -0.601 local terms energy: -85.477720 where: bonds (distance) C4'-P energy: -17.118 bonds (distance) P-C4' energy: -22.367 flat angles C4'-P-C4' energy: -19.836 flat angles P-C4'-P energy: -13.371 tors. eta vs tors. theta energy: -12.786 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: 1 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -142.596395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.596395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.742004 (E_RNA) where: Base-Base interactions energy: -82.379 where: short stacking energy: -39.798 Base-Backbone interact. energy: -0.712 local terms energy: -59.650883 where: bonds (distance) C4'-P energy: -17.638 bonds (distance) P-C4' energy: -13.978 flat angles C4'-P-C4' energy: -10.650 flat angles P-C4'-P energy: -9.535 tors. eta vs tors. theta energy: -7.850 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: 10, replica: 6 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -148.425057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.425057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.759532 (E_RNA) where: Base-Base interactions energy: -78.300 where: short stacking energy: -46.886 Base-Backbone interact. energy: -0.191 local terms energy: -70.269461 where: bonds (distance) C4'-P energy: -14.257 bonds (distance) P-C4' energy: -22.061 flat angles C4'-P-C4' energy: -17.130 flat angles P-C4'-P energy: -10.437 tors. eta vs tors. theta energy: -6.384 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: 1, replica: 5 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -223.393701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.393701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.460457 (E_RNA) where: Base-Base interactions energy: -119.641 where: short stacking energy: -79.751 Base-Backbone interact. energy: -0.065 local terms energy: -103.754870 where: bonds (distance) C4'-P energy: -22.793 bonds (distance) P-C4' energy: -19.349 flat angles C4'-P-C4' energy: -23.850 flat angles P-C4'-P energy: -16.331 tors. eta vs tors. theta energy: -21.431 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: 7 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -233.078308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.078308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.111714 (E_RNA) where: Base-Base interactions energy: -131.200 where: short stacking energy: -90.869 Base-Backbone interact. energy: 0.278 local terms energy: -102.190557 where: bonds (distance) C4'-P energy: -20.787 bonds (distance) P-C4' energy: -19.773 flat angles C4'-P-C4' energy: -19.308 flat angles P-C4'-P energy: -19.161 tors. eta vs tors. theta energy: -23.161 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: 2 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -213.083815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.083815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.083815 (E_RNA) where: Base-Base interactions energy: -117.553 where: short stacking energy: -76.832 Base-Backbone interact. energy: -0.089 local terms energy: -95.441252 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -16.428 flat angles C4'-P-C4' energy: -23.218 flat angles P-C4'-P energy: -11.490 tors. eta vs tors. theta energy: -23.275 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: 4, replica: 10 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -209.560657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.560657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.603639 (E_RNA) where: Base-Base interactions energy: -120.035 where: short stacking energy: -81.706 Base-Backbone interact. energy: -0.200 local terms energy: -89.368407 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -22.739 flat angles C4'-P-C4' energy: -14.564 flat angles P-C4'-P energy: -7.809 tors. eta vs tors. theta energy: -22.465 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: 3 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -174.778339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.778339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.778339 (E_RNA) where: Base-Base interactions energy: -92.271 where: short stacking energy: -56.951 Base-Backbone interact. energy: -0.033 local terms energy: -82.474391 where: bonds (distance) C4'-P energy: -19.907 bonds (distance) P-C4' energy: -20.991 flat angles C4'-P-C4' energy: -15.840 flat angles P-C4'-P energy: -15.110 tors. eta vs tors. theta energy: -10.627 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: 6, replica: 8 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -160.104616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.104616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.161999 (E_RNA) where: Base-Base interactions energy: -79.223 where: short stacking energy: -52.454 Base-Backbone interact. energy: -0.030 local terms energy: -80.909522 where: bonds (distance) C4'-P energy: -19.413 bonds (distance) P-C4' energy: -20.527 flat angles C4'-P-C4' energy: -19.496 flat angles P-C4'-P energy: -6.905 tors. eta vs tors. theta energy: -14.569 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: 237 Temperature: 1.200000 Total energy: -163.158455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.158455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.201194 (E_RNA) where: Base-Base interactions energy: -82.101 where: short stacking energy: -53.256 Base-Backbone interact. energy: -0.123 local terms energy: -80.976740 where: bonds (distance) C4'-P energy: -15.303 bonds (distance) P-C4' energy: -19.721 flat angles C4'-P-C4' energy: -15.330 flat angles P-C4'-P energy: -16.148 tors. eta vs tors. theta energy: -14.475 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: 1 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -158.226366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.226366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.226366 (E_RNA) where: Base-Base interactions energy: -87.692 where: short stacking energy: -56.033 Base-Backbone interact. energy: 0.765 local terms energy: -71.299067 where: bonds (distance) C4'-P energy: -14.891 bonds (distance) P-C4' energy: -20.070 flat angles C4'-P-C4' energy: -20.221 flat angles P-C4'-P energy: -8.065 tors. eta vs tors. theta energy: -8.052 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: 9, replica: 4 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -143.820795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.820795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.820795 (E_RNA) where: Base-Base interactions energy: -87.110 where: short stacking energy: -41.072 Base-Backbone interact. energy: -0.422 local terms energy: -56.289683 where: bonds (distance) C4'-P energy: -15.977 bonds (distance) P-C4' energy: -21.601 flat angles C4'-P-C4' energy: -8.379 flat angles P-C4'-P energy: -9.624 tors. eta vs tors. theta energy: -0.709 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: 10, replica: 6 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -135.093093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.093093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.118904 (E_RNA) where: Base-Base interactions energy: -74.217 where: short stacking energy: -33.025 Base-Backbone interact. energy: -0.059 local terms energy: -60.843330 where: bonds (distance) C4'-P energy: -16.545 bonds (distance) P-C4' energy: -15.894 flat angles C4'-P-C4' energy: -14.871 flat angles P-C4'-P energy: -13.525 tors. eta vs tors. theta energy: -0.007 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: 7 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -237.500325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.500325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.655925 (E_RNA) where: Base-Base interactions energy: -128.852 where: short stacking energy: -82.986 Base-Backbone interact. energy: -0.003 local terms energy: -108.800854 where: bonds (distance) C4'-P energy: -18.674 bonds (distance) P-C4' energy: -24.109 flat angles C4'-P-C4' energy: -22.196 flat angles P-C4'-P energy: -14.669 tors. eta vs tors. theta energy: -29.153 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: 2, replica: 5 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -210.874533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.874533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.874533 (E_RNA) where: Base-Base interactions energy: -118.926 where: short stacking energy: -76.023 Base-Backbone interact. energy: -0.234 local terms energy: -91.714370 where: bonds (distance) C4'-P energy: -20.189 bonds (distance) P-C4' energy: -17.026 flat angles C4'-P-C4' energy: -18.783 flat angles P-C4'-P energy: -15.807 tors. eta vs tors. theta energy: -19.910 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: 3, replica: 10 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -194.855649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.855649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.920973 (E_RNA) where: Base-Base interactions energy: -103.057 where: short stacking energy: -69.213 Base-Backbone interact. energy: -0.070 local terms energy: -91.793959 where: bonds (distance) C4'-P energy: -19.064 bonds (distance) P-C4' energy: -22.356 flat angles C4'-P-C4' energy: -14.618 flat angles P-C4'-P energy: -16.948 tors. eta vs tors. theta energy: -18.808 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: 2 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -201.942783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.942783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.980331 (E_RNA) where: Base-Base interactions energy: -110.621 where: short stacking energy: -67.316 Base-Backbone interact. energy: -0.175 local terms energy: -91.184228 where: bonds (distance) C4'-P energy: -18.337 bonds (distance) P-C4' energy: -22.120 flat angles C4'-P-C4' energy: -14.376 flat angles P-C4'-P energy: -15.631 tors. eta vs tors. theta energy: -20.720 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: 238 Temperature: 1.100000 Total energy: -187.440217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.440217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.440217 (E_RNA) where: Base-Base interactions energy: -94.386 where: short stacking energy: -59.144 Base-Backbone interact. energy: -0.189 local terms energy: -92.866039 where: bonds (distance) C4'-P energy: -16.268 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -20.354 flat angles P-C4'-P energy: -15.385 tors. eta vs tors. theta energy: -16.699 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: 6, replica: 8 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -178.172170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.172170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.419127 (E_RNA) where: Base-Base interactions energy: -102.934 where: short stacking energy: -72.393 Base-Backbone interact. energy: -0.086 local terms energy: -75.399144 where: bonds (distance) C4'-P energy: -19.680 bonds (distance) P-C4' energy: -19.135 flat angles C4'-P-C4' energy: -18.184 flat angles P-C4'-P energy: -7.369 tors. eta vs tors. theta energy: -11.031 Dist. restrs. and SS energy: 0.247 (S_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: 238 Temperature: 1.200000 Total energy: -165.129183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.129183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.221410 (E_RNA) where: Base-Base interactions energy: -91.198 where: short stacking energy: -61.476 Base-Backbone interact. energy: -0.155 local terms energy: -73.868572 where: bonds (distance) C4'-P energy: -15.759 bonds (distance) P-C4' energy: -20.551 flat angles C4'-P-C4' energy: -19.024 flat angles P-C4'-P energy: -7.380 tors. eta vs tors. theta energy: -11.155 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: 9 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -148.141946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.141946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.141946 (E_RNA) where: Base-Base interactions energy: -76.339 where: short stacking energy: -46.901 Base-Backbone interact. energy: -0.306 local terms energy: -71.497188 where: bonds (distance) C4'-P energy: -18.868 bonds (distance) P-C4' energy: -22.269 flat angles C4'-P-C4' energy: -17.780 flat angles P-C4'-P energy: -11.058 tors. eta vs tors. theta energy: -1.523 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -154.830501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.830501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.833002 (E_RNA) where: Base-Base interactions energy: -84.788 where: short stacking energy: -43.638 Base-Backbone interact. energy: 0.108 local terms energy: -70.153100 where: bonds (distance) C4'-P energy: -18.210 bonds (distance) P-C4' energy: -20.542 flat angles C4'-P-C4' energy: -19.750 flat angles P-C4'-P energy: -4.759 tors. eta vs tors. theta energy: -6.892 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: 4 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -129.688534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.688534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.688534 (E_RNA) where: Base-Base interactions energy: -64.817 where: short stacking energy: -40.167 Base-Backbone interact. energy: 0.893 local terms energy: -65.764509 where: bonds (distance) C4'-P energy: -16.778 bonds (distance) P-C4' energy: -16.628 flat angles C4'-P-C4' energy: -14.251 flat angles P-C4'-P energy: -14.160 tors. eta vs tors. theta energy: -3.948 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: 1, replica: 7 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -238.355012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.355012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.355012 (E_RNA) where: Base-Base interactions energy: -129.606 where: short stacking energy: -82.640 Base-Backbone interact. energy: -0.042 local terms energy: -108.706754 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -23.208 flat angles C4'-P-C4' energy: -24.503 flat angles P-C4'-P energy: -17.430 tors. eta vs tors. theta energy: -21.587 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: 5 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -217.826123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.826123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.032585 (E_RNA) where: Base-Base interactions energy: -122.816 where: short stacking energy: -80.396 Base-Backbone interact. energy: -0.296 local terms energy: -94.920651 where: bonds (distance) C4'-P energy: -22.101 bonds (distance) P-C4' energy: -20.336 flat angles C4'-P-C4' energy: -19.381 flat angles P-C4'-P energy: -16.349 tors. eta vs tors. theta energy: -16.753 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: 3, replica: 10 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -198.650429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.650429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.650429 (E_RNA) where: Base-Base interactions energy: -114.144 where: short stacking energy: -73.745 Base-Backbone interact. energy: -0.043 local terms energy: -84.462959 where: bonds (distance) C4'-P energy: -20.051 bonds (distance) P-C4' energy: -22.853 flat angles C4'-P-C4' energy: -14.613 flat angles P-C4'-P energy: -9.985 tors. eta vs tors. theta energy: -16.962 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: 4, replica: 3 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -204.763724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.763724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.917704 (E_RNA) where: Base-Base interactions energy: -114.761 where: short stacking energy: -73.526 Base-Backbone interact. energy: -0.064 local terms energy: -90.092543 where: bonds (distance) C4'-P energy: -19.206 bonds (distance) P-C4' energy: -21.252 flat angles C4'-P-C4' energy: -18.301 flat angles P-C4'-P energy: -12.361 tors. eta vs tors. theta energy: -18.973 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: 5, replica: 2 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -187.475761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.475761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.837827 (E_RNA) where: Base-Base interactions energy: -103.833 where: short stacking energy: -53.756 Base-Backbone interact. energy: -0.156 local terms energy: -83.849284 where: bonds (distance) C4'-P energy: -18.040 bonds (distance) P-C4' energy: -21.223 flat angles C4'-P-C4' energy: -18.913 flat angles P-C4'-P energy: -8.958 tors. eta vs tors. theta energy: -16.716 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: 6, replica: 1 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -151.937390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.937390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.030715 (E_RNA) where: Base-Base interactions energy: -79.966 where: short stacking energy: -55.501 Base-Backbone interact. energy: -0.062 local terms energy: -72.002657 where: bonds (distance) C4'-P energy: -19.846 bonds (distance) P-C4' energy: -16.307 flat angles C4'-P-C4' energy: -17.908 flat angles P-C4'-P energy: -7.005 tors. eta vs tors. theta energy: -10.937 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: 7, replica: 8 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -165.212023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.212023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.268206 (E_RNA) where: Base-Base interactions energy: -77.601 where: short stacking energy: -44.450 Base-Backbone interact. energy: -0.982 local terms energy: -86.685173 where: bonds (distance) C4'-P energy: -19.864 bonds (distance) P-C4' energy: -23.596 flat angles C4'-P-C4' energy: -19.604 flat angles P-C4'-P energy: -13.073 tors. eta vs tors. theta energy: -10.549 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: 9 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -150.019833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.019833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.022286 (E_RNA) where: Base-Base interactions energy: -79.244 where: short stacking energy: -51.505 Base-Backbone interact. energy: -0.198 local terms energy: -70.579963 where: bonds (distance) C4'-P energy: -21.079 bonds (distance) P-C4' energy: -18.713 flat angles C4'-P-C4' energy: -14.915 flat angles P-C4'-P energy: -12.729 tors. eta vs tors. theta energy: -3.145 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: 6 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -144.589073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.589073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.620136 (E_RNA) where: Base-Base interactions energy: -71.378 where: short stacking energy: -45.021 Base-Backbone interact. energy: 2.308 local terms energy: -75.550379 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -20.956 flat angles C4'-P-C4' energy: -14.718 flat angles P-C4'-P energy: -13.603 tors. eta vs tors. theta energy: -3.881 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: 4 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -130.917876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.917876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.940870 (E_RNA) where: Base-Base interactions energy: -71.425 where: short stacking energy: -39.366 Base-Backbone interact. energy: -0.166 local terms energy: -59.349574 where: bonds (distance) C4'-P energy: -8.394 bonds (distance) P-C4' energy: -18.840 flat angles C4'-P-C4' energy: -16.513 flat angles P-C4'-P energy: -14.888 tors. eta vs tors. theta energy: -0.714 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: 240 Temperature: 0.900000 Total energy: -243.856270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.856270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.856270 (E_RNA) where: Base-Base interactions energy: -132.367 where: short stacking energy: -93.623 Base-Backbone interact. energy: -0.070 local terms energy: -111.419792 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -24.255 flat angles P-C4'-P energy: -13.414 tors. eta vs tors. theta energy: -29.470 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: 2, replica: 5 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -231.775604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.775604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.775604 (E_RNA) where: Base-Base interactions energy: -133.760 where: short stacking energy: -89.818 Base-Backbone interact. energy: -0.261 local terms energy: -97.754895 where: bonds (distance) C4'-P energy: -19.564 bonds (distance) P-C4' energy: -20.287 flat angles C4'-P-C4' energy: -24.100 flat angles P-C4'-P energy: -11.963 tors. eta vs tors. theta energy: -21.841 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: 3, replica: 10 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -218.934151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.934151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.936685 (E_RNA) where: Base-Base interactions energy: -125.104 where: short stacking energy: -84.405 Base-Backbone interact. energy: -0.188 local terms energy: -93.644469 where: bonds (distance) C4'-P energy: -18.995 bonds (distance) P-C4' energy: -17.379 flat angles C4'-P-C4' energy: -18.291 flat angles P-C4'-P energy: -15.351 tors. eta vs tors. theta energy: -23.628 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: 3 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -211.433668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.433668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.681740 (E_RNA) where: Base-Base interactions energy: -124.290 where: short stacking energy: -83.509 Base-Backbone interact. energy: -0.074 local terms energy: -87.318474 where: bonds (distance) C4'-P energy: -15.897 bonds (distance) P-C4' energy: -19.649 flat angles C4'-P-C4' energy: -22.787 flat angles P-C4'-P energy: -15.601 tors. eta vs tors. theta energy: -13.384 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: 5, replica: 2 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -200.368849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.368849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.458375 (E_RNA) where: Base-Base interactions energy: -112.882 where: short stacking energy: -63.455 Base-Backbone interact. energy: -0.561 local terms energy: -87.014845 where: bonds (distance) C4'-P energy: -18.901 bonds (distance) P-C4' energy: -18.803 flat angles C4'-P-C4' energy: -20.838 flat angles P-C4'-P energy: -13.452 tors. eta vs tors. theta energy: -15.021 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: 1 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -177.206572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.206572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.206572 (E_RNA) where: Base-Base interactions energy: -100.277 where: short stacking energy: -66.456 Base-Backbone interact. energy: -0.200 local terms energy: -76.729894 where: bonds (distance) C4'-P energy: -15.382 bonds (distance) P-C4' energy: -15.954 flat angles C4'-P-C4' energy: -20.823 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: -16.171 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: 8 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -164.484863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.484863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.484863 (E_RNA) where: Base-Base interactions energy: -94.855 where: short stacking energy: -54.845 Base-Backbone interact. energy: -0.522 local terms energy: -69.108128 where: bonds (distance) C4'-P energy: -14.005 bonds (distance) P-C4' energy: -22.909 flat angles C4'-P-C4' energy: -14.124 flat angles P-C4'-P energy: -12.302 tors. eta vs tors. theta energy: -5.768 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: 8, replica: 9 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -144.670882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.670882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.670882 (E_RNA) where: Base-Base interactions energy: -67.253 where: short stacking energy: -32.047 Base-Backbone interact. energy: -0.573 local terms energy: -76.844501 where: bonds (distance) C4'-P energy: -23.393 bonds (distance) P-C4' energy: -17.633 flat angles C4'-P-C4' energy: -22.538 flat angles P-C4'-P energy: -11.278 tors. eta vs tors. theta energy: -2.002 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: 4 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -145.187842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.187842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.197612 (E_RNA) where: Base-Base interactions energy: -72.938 where: short stacking energy: -41.457 Base-Backbone interact. energy: -0.390 local terms energy: -71.869012 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -22.922 flat angles C4'-P-C4' energy: -13.152 flat angles P-C4'-P energy: -12.950 tors. eta vs tors. theta energy: -0.063 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: 240 Temperature: 1.350000 Total energy: -140.300161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.300161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.300354 (E_RNA) where: Base-Base interactions energy: -72.594 where: short stacking energy: -41.645 Base-Backbone interact. energy: -0.200 local terms energy: -67.506261 where: bonds (distance) C4'-P energy: -16.524 bonds (distance) P-C4' energy: -14.965 flat angles C4'-P-C4' energy: -16.170 flat angles P-C4'-P energy: -13.359 tors. eta vs tors. theta energy: -6.488 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: 1, replica: 7 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -254.997729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.997729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.122629 (E_RNA) where: Base-Base interactions energy: -139.183 where: short stacking energy: -98.271 Base-Backbone interact. energy: -0.004 local terms energy: -115.935633 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -20.100 flat angles C4'-P-C4' energy: -23.413 flat angles P-C4'-P energy: -16.337 tors. eta vs tors. theta energy: -32.783 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: 2, replica: 5 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -216.697039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.697039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.712529 (E_RNA) where: Base-Base interactions energy: -119.357 where: short stacking energy: -73.374 Base-Backbone interact. energy: -0.531 local terms energy: -96.824944 where: bonds (distance) C4'-P energy: -18.638 bonds (distance) P-C4' energy: -20.390 flat angles C4'-P-C4' energy: -23.754 flat angles P-C4'-P energy: -13.244 tors. eta vs tors. theta energy: -20.799 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: 3, replica: 10 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -210.019139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.019139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.086721 (E_RNA) where: Base-Base interactions energy: -113.963 where: short stacking energy: -73.236 Base-Backbone interact. energy: -0.250 local terms energy: -95.874572 where: bonds (distance) C4'-P energy: -17.072 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -24.654 flat angles P-C4'-P energy: -13.065 tors. eta vs tors. theta energy: -16.508 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: 2 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -176.551596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.551596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.860448 (E_RNA) where: Base-Base interactions energy: -96.109 where: short stacking energy: -66.266 Base-Backbone interact. energy: -0.089 local terms energy: -80.661844 where: bonds (distance) C4'-P energy: -22.093 bonds (distance) P-C4' energy: -18.125 flat angles C4'-P-C4' energy: -15.288 flat angles P-C4'-P energy: -12.554 tors. eta vs tors. theta energy: -12.601 Dist. restrs. and SS energy: 0.309 (S_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: 241 Temperature: 1.100000 Total energy: -188.460587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.460587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.486726 (E_RNA) where: Base-Base interactions energy: -99.764 where: short stacking energy: -61.836 Base-Backbone interact. energy: -0.285 local terms energy: -88.437527 where: bonds (distance) C4'-P energy: -23.624 bonds (distance) P-C4' energy: -22.048 flat angles C4'-P-C4' energy: -20.933 flat angles P-C4'-P energy: -4.110 tors. eta vs tors. theta energy: -17.723 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: 241 Temperature: 1.150000 Total energy: -154.625127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.625127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.625127 (E_RNA) where: Base-Base interactions energy: -83.049 where: short stacking energy: -48.389 Base-Backbone interact. energy: -0.374 local terms energy: -71.201706 where: bonds (distance) C4'-P energy: -16.930 bonds (distance) P-C4' energy: -20.578 flat angles C4'-P-C4' energy: -18.222 flat angles P-C4'-P energy: -12.112 tors. eta vs tors. theta energy: -3.359 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: 7, replica: 1 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -180.829340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.829340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.848620 (E_RNA) where: Base-Base interactions energy: -99.472 where: short stacking energy: -56.212 Base-Backbone interact. energy: -0.222 local terms energy: -81.154764 where: bonds (distance) C4'-P energy: -18.459 bonds (distance) P-C4' energy: -18.091 flat angles C4'-P-C4' energy: -16.940 flat angles P-C4'-P energy: -11.093 tors. eta vs tors. theta energy: -16.572 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: 8, replica: 4 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -151.807427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.807427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.865863 (E_RNA) where: Base-Base interactions energy: -84.647 where: short stacking energy: -55.025 Base-Backbone interact. energy: -0.199 local terms energy: -67.020292 where: bonds (distance) C4'-P energy: -20.587 bonds (distance) P-C4' energy: -13.168 flat angles C4'-P-C4' energy: -19.108 flat angles P-C4'-P energy: -6.065 tors. eta vs tors. theta energy: -8.093 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: 9 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -141.901175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.901175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.901175 (E_RNA) where: Base-Base interactions energy: -72.152 where: short stacking energy: -46.579 Base-Backbone interact. energy: -0.470 local terms energy: -69.279166 where: bonds (distance) C4'-P energy: -20.905 bonds (distance) P-C4' energy: -8.646 flat angles C4'-P-C4' energy: -16.065 flat angles P-C4'-P energy: -15.711 tors. eta vs tors. theta energy: -7.953 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: 10, replica: 6 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -142.095809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.095809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.134927 (E_RNA) where: Base-Base interactions energy: -70.806 where: short stacking energy: -40.929 Base-Backbone interact. energy: -0.346 local terms energy: -70.982280 where: bonds (distance) C4'-P energy: -20.756 bonds (distance) P-C4' energy: -16.709 flat angles C4'-P-C4' energy: -19.141 flat angles P-C4'-P energy: -11.926 tors. eta vs tors. theta energy: -2.450 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: 242 Temperature: 0.900000 Total energy: -242.613835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.613835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.613835 (E_RNA) where: Base-Base interactions energy: -132.388 where: short stacking energy: -89.558 Base-Backbone interact. energy: -0.198 local terms energy: -110.027688 where: bonds (distance) C4'-P energy: -18.517 bonds (distance) P-C4' energy: -22.674 flat angles C4'-P-C4' energy: -25.089 flat angles P-C4'-P energy: -15.609 tors. eta vs tors. theta energy: -28.138 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: 2, replica: 5 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -212.637745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.637745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.676174 (E_RNA) where: Base-Base interactions energy: -115.568 where: short stacking energy: -84.139 Base-Backbone interact. energy: -0.690 local terms energy: -96.417872 where: bonds (distance) C4'-P energy: -20.973 bonds (distance) P-C4' energy: -20.945 flat angles C4'-P-C4' energy: -22.426 flat angles P-C4'-P energy: -11.122 tors. eta vs tors. theta energy: -20.953 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: 10 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -213.652548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.652548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.713596 (E_RNA) where: Base-Base interactions energy: -120.406 where: short stacking energy: -79.693 Base-Backbone interact. energy: 0.419 local terms energy: -93.726454 where: bonds (distance) C4'-P energy: -23.835 bonds (distance) P-C4' energy: -17.518 flat angles C4'-P-C4' energy: -16.043 flat angles P-C4'-P energy: -15.923 tors. eta vs tors. theta energy: -20.407 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: 2 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -181.115090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.115090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.135487 (E_RNA) where: Base-Base interactions energy: -93.411 where: short stacking energy: -64.512 Base-Backbone interact. energy: 0.002 local terms energy: -87.726279 where: bonds (distance) C4'-P energy: -18.500 bonds (distance) P-C4' energy: -22.471 flat angles C4'-P-C4' energy: -19.705 flat angles P-C4'-P energy: -12.500 tors. eta vs tors. theta energy: -14.550 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: 8 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -174.659004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.659004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.681970 (E_RNA) where: Base-Base interactions energy: -91.247 where: short stacking energy: -53.646 Base-Backbone interact. energy: -0.348 local terms energy: -83.086593 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -14.890 flat angles C4'-P-C4' energy: -21.597 flat angles P-C4'-P energy: -16.016 tors. eta vs tors. theta energy: -9.560 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: 3 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -163.726936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.726936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.859889 (E_RNA) where: Base-Base interactions energy: -84.795 where: short stacking energy: -55.730 Base-Backbone interact. energy: 0.006 local terms energy: -79.070397 where: bonds (distance) C4'-P energy: -13.561 bonds (distance) P-C4' energy: -19.882 flat angles C4'-P-C4' energy: -19.450 flat angles P-C4'-P energy: -13.142 tors. eta vs tors. theta energy: -13.035 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: 7, replica: 4 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -160.783649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.783649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.783649 (E_RNA) where: Base-Base interactions energy: -83.618 where: short stacking energy: -57.159 Base-Backbone interact. energy: -0.170 local terms energy: -76.995913 where: bonds (distance) C4'-P energy: -12.083 bonds (distance) P-C4' energy: -19.904 flat angles C4'-P-C4' energy: -21.695 flat angles P-C4'-P energy: -12.354 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: 8, replica: 1 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -174.675165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.675165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.675165 (E_RNA) where: Base-Base interactions energy: -100.698 where: short stacking energy: -57.142 Base-Backbone interact. energy: 0.129 local terms energy: -74.105619 where: bonds (distance) C4'-P energy: -16.310 bonds (distance) P-C4' energy: -11.615 flat angles C4'-P-C4' energy: -14.348 flat angles P-C4'-P energy: -13.661 tors. eta vs tors. theta energy: -18.172 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: 9, replica: 6 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -133.296571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.296571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.330486 (E_RNA) where: Base-Base interactions energy: -65.076 where: short stacking energy: -32.570 Base-Backbone interact. energy: 0.327 local terms energy: -68.581497 where: bonds (distance) C4'-P energy: -20.346 bonds (distance) P-C4' energy: -17.855 flat angles C4'-P-C4' energy: -13.323 flat angles P-C4'-P energy: -10.303 tors. eta vs tors. theta energy: -6.754 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: 9 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -133.757575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.757575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.991073 (E_RNA) where: Base-Base interactions energy: -68.349 where: short stacking energy: -42.534 Base-Backbone interact. energy: -0.759 local terms energy: -64.882467 where: bonds (distance) C4'-P energy: -18.988 bonds (distance) P-C4' energy: -19.465 flat angles C4'-P-C4' energy: -13.673 flat angles P-C4'-P energy: -9.002 tors. eta vs tors. theta energy: -3.754 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: 1, replica: 7 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -248.477356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.477356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.477356 (E_RNA) where: Base-Base interactions energy: -140.873 where: short stacking energy: -87.729 Base-Backbone interact. energy: 0.334 local terms energy: -107.938418 where: bonds (distance) C4'-P energy: -22.793 bonds (distance) P-C4' energy: -23.896 flat angles C4'-P-C4' energy: -24.944 flat angles P-C4'-P energy: -11.942 tors. eta vs tors. theta energy: -24.363 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -221.779812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.779812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.779812 (E_RNA) where: Base-Base interactions energy: -120.776 where: short stacking energy: -77.783 Base-Backbone interact. energy: -0.001 local terms energy: -101.003190 where: bonds (distance) C4'-P energy: -22.097 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -17.897 flat angles P-C4'-P energy: -17.289 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: 3, replica: 5 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -204.145651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.145651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.159415 (E_RNA) where: Base-Base interactions energy: -110.055 where: short stacking energy: -79.345 Base-Backbone interact. energy: -0.146 local terms energy: -93.958185 where: bonds (distance) C4'-P energy: -17.917 bonds (distance) P-C4' energy: -21.442 flat angles C4'-P-C4' energy: -22.651 flat angles P-C4'-P energy: -15.777 tors. eta vs tors. theta energy: -16.171 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: 2 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -191.224406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.224406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.233269 (E_RNA) where: Base-Base interactions energy: -100.170 where: short stacking energy: -56.589 Base-Backbone interact. energy: -0.252 local terms energy: -90.811640 where: bonds (distance) C4'-P energy: -20.863 bonds (distance) P-C4' energy: -24.257 flat angles C4'-P-C4' energy: -20.191 flat angles P-C4'-P energy: -11.239 tors. eta vs tors. theta energy: -14.262 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: 8 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -174.737858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.737858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.755152 (E_RNA) where: Base-Base interactions energy: -92.103 where: short stacking energy: -51.411 Base-Backbone interact. energy: 0.370 local terms energy: -83.022450 where: bonds (distance) C4'-P energy: -19.987 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -20.911 flat angles P-C4'-P energy: -8.985 tors. eta vs tors. theta energy: -12.080 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: 4 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -164.091740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.091740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.091740 (E_RNA) where: Base-Base interactions energy: -94.966 where: short stacking energy: -43.133 Base-Backbone interact. energy: 0.031 local terms energy: -69.156654 where: bonds (distance) C4'-P energy: -14.034 bonds (distance) P-C4' energy: -18.652 flat angles C4'-P-C4' energy: -19.748 flat angles P-C4'-P energy: -13.395 tors. eta vs tors. theta energy: -3.328 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: 7, replica: 3 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -154.494985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.494985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.520364 (E_RNA) where: Base-Base interactions energy: -78.184 where: short stacking energy: -45.058 Base-Backbone interact. energy: -0.138 local terms energy: -76.198548 where: bonds (distance) C4'-P energy: -20.137 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -16.037 flat angles P-C4'-P energy: -7.511 tors. eta vs tors. theta energy: -8.985 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: 1 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -135.841687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.841687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.857188 (E_RNA) where: Base-Base interactions energy: -74.839 where: short stacking energy: -44.384 Base-Backbone interact. energy: -0.170 local terms energy: -60.848598 where: bonds (distance) C4'-P energy: -20.249 bonds (distance) P-C4' energy: -17.187 flat angles C4'-P-C4' energy: -14.013 flat angles P-C4'-P energy: -10.778 tors. eta vs tors. theta energy: 1.378 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: 243 Temperature: 1.300000 Total energy: -139.046579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.046579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.203586 (E_RNA) where: Base-Base interactions energy: -76.907 where: short stacking energy: -45.071 Base-Backbone interact. energy: -0.688 local terms energy: -61.608358 where: bonds (distance) C4'-P energy: -6.952 bonds (distance) P-C4' energy: -16.706 flat angles C4'-P-C4' energy: -23.665 flat angles P-C4'-P energy: -9.358 tors. eta vs tors. theta energy: -4.927 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: 9 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -134.782360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.782360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.809365 (E_RNA) where: Base-Base interactions energy: -62.448 where: short stacking energy: -34.158 Base-Backbone interact. energy: 0.975 local terms energy: -73.336311 where: bonds (distance) C4'-P energy: -18.786 bonds (distance) P-C4' energy: -21.015 flat angles C4'-P-C4' energy: -17.092 flat angles P-C4'-P energy: -10.824 tors. eta vs tors. theta energy: -5.620 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: 1, replica: 7 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -239.194453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.194453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.243864 (E_RNA) where: Base-Base interactions energy: -137.451 where: short stacking energy: -95.521 Base-Backbone interact. energy: 0.956 local terms energy: -102.749434 where: bonds (distance) C4'-P energy: -20.777 bonds (distance) P-C4' energy: -21.290 flat angles C4'-P-C4' energy: -17.666 flat angles P-C4'-P energy: -13.991 tors. eta vs tors. theta energy: -29.027 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: 10 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -223.057236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.057236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.105745 (E_RNA) where: Base-Base interactions energy: -124.671 where: short stacking energy: -85.478 Base-Backbone interact. energy: -0.013 local terms energy: -98.421625 where: bonds (distance) C4'-P energy: -16.533 bonds (distance) P-C4' energy: -23.702 flat angles C4'-P-C4' energy: -22.051 flat angles P-C4'-P energy: -14.148 tors. eta vs tors. theta energy: -21.987 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: 3, replica: 5 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -207.099363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.099363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.099363 (E_RNA) where: Base-Base interactions energy: -113.628 where: short stacking energy: -68.812 Base-Backbone interact. energy: -0.035 local terms energy: -93.435643 where: bonds (distance) C4'-P energy: -20.054 bonds (distance) P-C4' energy: -21.116 flat angles C4'-P-C4' energy: -21.544 flat angles P-C4'-P energy: -10.302 tors. eta vs tors. theta energy: -20.420 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: 2 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -193.547980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.547980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.547980 (E_RNA) where: Base-Base interactions energy: -94.517 where: short stacking energy: -65.627 Base-Backbone interact. energy: -0.121 local terms energy: -98.910033 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -23.597 flat angles C4'-P-C4' energy: -19.966 flat angles P-C4'-P energy: -19.354 tors. eta vs tors. theta energy: -15.124 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: 5, replica: 8 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -164.055735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.055735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.172554 (E_RNA) where: Base-Base interactions energy: -77.061 where: short stacking energy: -48.543 Base-Backbone interact. energy: 1.666 local terms energy: -88.777481 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -23.849 flat angles C4'-P-C4' energy: -18.565 flat angles P-C4'-P energy: -10.314 tors. eta vs tors. theta energy: -12.493 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: 6, replica: 4 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -159.062905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.062905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.248180 (E_RNA) where: Base-Base interactions energy: -83.185 where: short stacking energy: -54.658 Base-Backbone interact. energy: -0.678 local terms energy: -75.385371 where: bonds (distance) C4'-P energy: -18.786 bonds (distance) P-C4' energy: -17.624 flat angles C4'-P-C4' energy: -17.516 flat angles P-C4'-P energy: -15.398 tors. eta vs tors. theta energy: -6.061 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: 3 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -167.509541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.509541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.596810 (E_RNA) where: Base-Base interactions energy: -93.183 where: short stacking energy: -60.345 Base-Backbone interact. energy: -0.188 local terms energy: -74.225061 where: bonds (distance) C4'-P energy: -17.396 bonds (distance) P-C4' energy: -18.233 flat angles C4'-P-C4' energy: -21.509 flat angles P-C4'-P energy: -9.468 tors. eta vs tors. theta energy: -7.619 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: 1 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -151.654522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.654522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.867172 (E_RNA) where: Base-Base interactions energy: -77.923 where: short stacking energy: -49.837 Base-Backbone interact. energy: -0.348 local terms energy: -73.595884 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -19.414 flat angles C4'-P-C4' energy: -19.310 flat angles P-C4'-P energy: -9.577 tors. eta vs tors. theta energy: -4.600 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: 9, replica: 9 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -154.129055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.129055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.151467 (E_RNA) where: Base-Base interactions energy: -76.653 where: short stacking energy: -42.663 Base-Backbone interact. energy: 0.053 local terms energy: -77.551357 where: bonds (distance) C4'-P energy: -15.105 bonds (distance) P-C4' energy: -20.058 flat angles C4'-P-C4' energy: -20.623 flat angles P-C4'-P energy: -9.297 tors. eta vs tors. theta energy: -12.468 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: 244 Temperature: 1.350000 Total energy: -145.971085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.971085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.140720 (E_RNA) where: Base-Base interactions energy: -72.495 where: short stacking energy: -47.829 Base-Backbone interact. energy: 0.907 local terms energy: -74.553170 where: bonds (distance) C4'-P energy: -7.826 bonds (distance) P-C4' energy: -21.396 flat angles C4'-P-C4' energy: -17.819 flat angles P-C4'-P energy: -14.988 tors. eta vs tors. theta energy: -12.525 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: 1, replica: 7 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -251.574752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.574752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.593347 (E_RNA) where: Base-Base interactions energy: -145.418 where: short stacking energy: -107.980 Base-Backbone interact. energy: -0.026 local terms energy: -106.149182 where: bonds (distance) C4'-P energy: -15.577 bonds (distance) P-C4' energy: -20.386 flat angles C4'-P-C4' energy: -21.570 flat angles P-C4'-P energy: -14.103 tors. eta vs tors. theta energy: -34.514 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: 5 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -210.667771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.667771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.667771 (E_RNA) where: Base-Base interactions energy: -121.123 where: short stacking energy: -75.490 Base-Backbone interact. energy: -0.114 local terms energy: -89.431344 where: bonds (distance) C4'-P energy: -15.303 bonds (distance) P-C4' energy: -22.823 flat angles C4'-P-C4' energy: -17.563 flat angles P-C4'-P energy: -14.824 tors. eta vs tors. theta energy: -18.919 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: 3, replica: 10 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -215.131710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.131710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.131710 (E_RNA) where: Base-Base interactions energy: -117.307 where: short stacking energy: -86.040 Base-Backbone interact. energy: -0.017 local terms energy: -97.807643 where: bonds (distance) C4'-P energy: -22.193 bonds (distance) P-C4' energy: -22.531 flat angles C4'-P-C4' energy: -17.289 flat angles P-C4'-P energy: -14.085 tors. eta vs tors. theta energy: -21.710 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -154.407166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.407166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.407166 (E_RNA) where: Base-Base interactions energy: -75.413 where: short stacking energy: -44.439 Base-Backbone interact. energy: 0.546 local terms energy: -79.540189 where: bonds (distance) C4'-P energy: -18.267 bonds (distance) P-C4' energy: -22.536 flat angles C4'-P-C4' energy: -22.034 flat angles P-C4'-P energy: -11.002 tors. eta vs tors. theta energy: -5.700 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: 5, replica: 2 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -169.604407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.604407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.640849 (E_RNA) where: Base-Base interactions energy: -84.667 where: short stacking energy: -52.383 Base-Backbone interact. energy: -0.259 local terms energy: -84.714842 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -20.916 flat angles C4'-P-C4' energy: -20.203 flat angles P-C4'-P energy: -10.421 tors. eta vs tors. theta energy: -12.135 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: 3 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -182.438630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.438630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.554518 (E_RNA) where: Base-Base interactions energy: -95.979 where: short stacking energy: -61.094 Base-Backbone interact. energy: 1.149 local terms energy: -87.723908 where: bonds (distance) C4'-P energy: -23.645 bonds (distance) P-C4' energy: -20.569 flat angles C4'-P-C4' energy: -23.109 flat angles P-C4'-P energy: -7.724 tors. eta vs tors. theta energy: -12.677 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: 7, replica: 4 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -153.568510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.568510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.627309 (E_RNA) where: Base-Base interactions energy: -75.994 where: short stacking energy: -52.429 Base-Backbone interact. energy: -0.135 local terms energy: -77.498227 where: bonds (distance) C4'-P energy: -12.585 bonds (distance) P-C4' energy: -20.547 flat angles C4'-P-C4' energy: -19.033 flat angles P-C4'-P energy: -11.101 tors. eta vs tors. theta energy: -14.232 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: 9 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -144.723657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.723657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.723657 (E_RNA) where: Base-Base interactions energy: -76.721 where: short stacking energy: -44.235 Base-Backbone interact. energy: -0.419 local terms energy: -67.584079 where: bonds (distance) C4'-P energy: -21.580 bonds (distance) P-C4' energy: -12.436 flat angles C4'-P-C4' energy: -21.619 flat angles P-C4'-P energy: -8.849 tors. eta vs tors. theta energy: -3.099 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: 1 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -144.004646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.004646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.004646 (E_RNA) where: Base-Base interactions energy: -68.898 where: short stacking energy: -41.479 Base-Backbone interact. energy: -0.055 local terms energy: -75.052609 where: bonds (distance) C4'-P energy: -19.630 bonds (distance) P-C4' energy: -19.281 flat angles C4'-P-C4' energy: -20.456 flat angles P-C4'-P energy: -12.965 tors. eta vs tors. theta energy: -2.721 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: 10, replica: 6 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -150.251534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.251534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.364163 (E_RNA) where: Base-Base interactions energy: -84.694 where: short stacking energy: -50.373 Base-Backbone interact. energy: 0.722 local terms energy: -66.392730 where: bonds (distance) C4'-P energy: -13.051 bonds (distance) P-C4' energy: -20.666 flat angles C4'-P-C4' energy: -18.291 flat angles P-C4'-P energy: -8.776 tors. eta vs tors. theta energy: -5.609 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: 7 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -249.705037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.705037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.738149 (E_RNA) where: Base-Base interactions energy: -142.305 where: short stacking energy: -95.469 Base-Backbone interact. energy: -0.121 local terms energy: -107.311962 where: bonds (distance) C4'-P energy: -21.998 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -21.627 flat angles P-C4'-P energy: -11.208 tors. eta vs tors. theta energy: -27.407 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: 5 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -217.468931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.468931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.606766 (E_RNA) where: Base-Base interactions energy: -118.208 where: short stacking energy: -78.418 Base-Backbone interact. energy: -0.186 local terms energy: -99.212995 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -18.768 flat angles C4'-P-C4' energy: -22.357 flat angles P-C4'-P energy: -16.269 tors. eta vs tors. theta energy: -18.888 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: 3, replica: 10 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -214.210882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.210882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.230924 (E_RNA) where: Base-Base interactions energy: -119.803 where: short stacking energy: -80.206 Base-Backbone interact. energy: -0.246 local terms energy: -94.181362 where: bonds (distance) C4'-P energy: -16.795 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -20.666 flat angles P-C4'-P energy: -12.886 tors. eta vs tors. theta energy: -21.824 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: 246 Temperature: 1.050000 Total energy: -186.790210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.790210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.993286 (E_RNA) where: Base-Base interactions energy: -103.607 where: short stacking energy: -72.567 Base-Backbone interact. energy: -0.197 local terms energy: -83.189685 where: bonds (distance) C4'-P energy: -18.584 bonds (distance) P-C4' energy: -19.389 flat angles C4'-P-C4' energy: -20.373 flat angles P-C4'-P energy: -9.411 tors. eta vs tors. theta energy: -15.433 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: 5, replica: 3 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -209.984635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.984635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.990772 (E_RNA) where: Base-Base interactions energy: -114.850 where: short stacking energy: -82.953 Base-Backbone interact. energy: -0.014 local terms energy: -95.127160 where: bonds (distance) C4'-P energy: -18.530 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -18.781 flat angles P-C4'-P energy: -11.159 tors. eta vs tors. theta energy: -21.845 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: 2 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -170.414642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.414642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.514251 (E_RNA) where: Base-Base interactions energy: -82.642 where: short stacking energy: -49.072 Base-Backbone interact. energy: 0.593 local terms energy: -88.464989 where: bonds (distance) C4'-P energy: -21.609 bonds (distance) P-C4' energy: -19.321 flat angles C4'-P-C4' energy: -21.001 flat angles P-C4'-P energy: -13.684 tors. eta vs tors. theta energy: -12.850 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: 9 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -160.115536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.115536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.297940 (E_RNA) where: Base-Base interactions energy: -80.343 where: short stacking energy: -40.394 Base-Backbone interact. energy: 0.047 local terms energy: -80.002166 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -23.306 flat angles C4'-P-C4' energy: -19.097 flat angles P-C4'-P energy: -14.557 tors. eta vs tors. theta energy: -0.626 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: 8, replica: 4 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -156.330195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.330195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.358744 (E_RNA) where: Base-Base interactions energy: -86.834 where: short stacking energy: -56.716 Base-Backbone interact. energy: -0.051 local terms energy: -69.473424 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -16.497 flat angles C4'-P-C4' energy: -17.892 flat angles P-C4'-P energy: -0.567 tors. eta vs tors. theta energy: -13.844 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: 246 Temperature: 1.300000 Total energy: -156.585797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.585797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.632746 (E_RNA) where: Base-Base interactions energy: -84.893 where: short stacking energy: -47.966 Base-Backbone interact. energy: -0.174 local terms energy: -71.565200 where: bonds (distance) C4'-P energy: -18.342 bonds (distance) P-C4' energy: -16.329 flat angles C4'-P-C4' energy: -18.294 flat angles P-C4'-P energy: -11.950 tors. eta vs tors. theta energy: -6.649 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: 246 Temperature: 1.350000 Total energy: -125.342101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.342101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.362851 (E_RNA) where: Base-Base interactions energy: -59.847 where: short stacking energy: -32.167 Base-Backbone interact. energy: -0.045 local terms energy: -65.471567 where: bonds (distance) C4'-P energy: -21.679 bonds (distance) P-C4' energy: -19.138 flat angles C4'-P-C4' energy: -13.742 flat angles P-C4'-P energy: -9.610 tors. eta vs tors. theta energy: -1.301 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: 7 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -252.184959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.184959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.184959 (E_RNA) where: Base-Base interactions energy: -147.311 where: short stacking energy: -94.476 Base-Backbone interact. energy: -0.014 local terms energy: -104.859302 where: bonds (distance) C4'-P energy: -19.399 bonds (distance) P-C4' energy: -20.857 flat angles C4'-P-C4' energy: -22.581 flat angles P-C4'-P energy: -14.368 tors. eta vs tors. theta energy: -27.655 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: 2, replica: 10 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -226.988078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.988078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.988078 (E_RNA) where: Base-Base interactions energy: -126.760 where: short stacking energy: -77.941 Base-Backbone interact. energy: -0.038 local terms energy: -100.190354 where: bonds (distance) C4'-P energy: -20.017 bonds (distance) P-C4' energy: -19.257 flat angles C4'-P-C4' energy: -23.332 flat angles P-C4'-P energy: -14.245 tors. eta vs tors. theta energy: -23.339 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -212.919785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.919785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.007121 (E_RNA) where: Base-Base interactions energy: -112.106 where: short stacking energy: -71.386 Base-Backbone interact. energy: -0.215 local terms energy: -100.685931 where: bonds (distance) C4'-P energy: -23.835 bonds (distance) P-C4' energy: -20.286 flat angles C4'-P-C4' energy: -20.938 flat angles P-C4'-P energy: -18.283 tors. eta vs tors. theta energy: -17.343 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: 4, replica: 3 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -192.011711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.011711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.011711 (E_RNA) where: Base-Base interactions energy: -111.745 where: short stacking energy: -60.687 Base-Backbone interact. energy: 0.066 local terms energy: -80.332622 where: bonds (distance) C4'-P energy: -17.135 bonds (distance) P-C4' energy: -20.508 flat angles C4'-P-C4' energy: -21.520 flat angles P-C4'-P energy: -8.495 tors. eta vs tors. theta energy: -12.674 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: 8 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -172.363979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.363979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.363979 (E_RNA) where: Base-Base interactions energy: -83.758 where: short stacking energy: -55.249 Base-Backbone interact. energy: 0.759 local terms energy: -89.365400 where: bonds (distance) C4'-P energy: -23.927 bonds (distance) P-C4' energy: -21.833 flat angles C4'-P-C4' energy: -19.132 flat angles P-C4'-P energy: -13.927 tors. eta vs tors. theta energy: -10.546 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: 6, replica: 9 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -188.594595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.594595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.634566 (E_RNA) where: Base-Base interactions energy: -116.090 where: short stacking energy: -66.630 Base-Backbone interact. energy: 1.210 local terms energy: -73.755087 where: bonds (distance) C4'-P energy: -11.901 bonds (distance) P-C4' energy: -19.327 flat angles C4'-P-C4' energy: -18.235 flat angles P-C4'-P energy: -10.832 tors. eta vs tors. theta energy: -13.460 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: 7, replica: 2 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -161.705010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.705010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.750453 (E_RNA) where: Base-Base interactions energy: -81.483 where: short stacking energy: -53.870 Base-Backbone interact. energy: -0.019 local terms energy: -80.248041 where: bonds (distance) C4'-P energy: -20.458 bonds (distance) P-C4' energy: -20.615 flat angles C4'-P-C4' energy: -14.842 flat angles P-C4'-P energy: -10.497 tors. eta vs tors. theta energy: -13.835 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: 6 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -151.634013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.634013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.634013 (E_RNA) where: Base-Base interactions energy: -82.234 where: short stacking energy: -45.651 Base-Backbone interact. energy: -0.172 local terms energy: -69.227798 where: bonds (distance) C4'-P energy: -13.493 bonds (distance) P-C4' energy: -15.407 flat angles C4'-P-C4' energy: -14.680 flat angles P-C4'-P energy: -13.356 tors. eta vs tors. theta energy: -12.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -144.763286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.763286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.765173 (E_RNA) where: Base-Base interactions energy: -75.775 where: short stacking energy: -44.678 Base-Backbone interact. energy: -0.082 local terms energy: -68.907937 where: bonds (distance) C4'-P energy: -20.479 bonds (distance) P-C4' energy: -21.139 flat angles C4'-P-C4' energy: -14.458 flat angles P-C4'-P energy: -8.655 tors. eta vs tors. theta energy: -4.177 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: 1 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -99.317536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.317536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.108182 (E_RNA) where: Base-Base interactions energy: -40.044 where: short stacking energy: -25.096 Base-Backbone interact. energy: -0.359 local terms energy: -59.704840 where: bonds (distance) C4'-P energy: -18.530 bonds (distance) P-C4' energy: -18.613 flat angles C4'-P-C4' energy: -13.553 flat angles P-C4'-P energy: -7.701 tors. eta vs tors. theta energy: -1.307 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -238.264572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.264572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.264572 (E_RNA) where: Base-Base interactions energy: -132.443 where: short stacking energy: -87.397 Base-Backbone interact. energy: -0.018 local terms energy: -105.803720 where: bonds (distance) C4'-P energy: -19.684 bonds (distance) P-C4' energy: -21.763 flat angles C4'-P-C4' energy: -18.884 flat angles P-C4'-P energy: -16.551 tors. eta vs tors. theta energy: -28.922 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: 2, replica: 10 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -221.449176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.449176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.508235 (E_RNA) where: Base-Base interactions energy: -119.151 where: short stacking energy: -76.702 Base-Backbone interact. energy: -0.181 local terms energy: -102.176161 where: bonds (distance) C4'-P energy: -21.241 bonds (distance) P-C4' energy: -22.168 flat angles C4'-P-C4' energy: -23.821 flat angles P-C4'-P energy: -11.505 tors. eta vs tors. theta energy: -23.442 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: 5 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -199.856961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.856961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.917183 (E_RNA) where: Base-Base interactions energy: -111.599 where: short stacking energy: -72.838 Base-Backbone interact. energy: -0.627 local terms energy: -87.691286 where: bonds (distance) C4'-P energy: -16.766 bonds (distance) P-C4' energy: -18.962 flat angles C4'-P-C4' energy: -20.410 flat angles P-C4'-P energy: -15.631 tors. eta vs tors. theta energy: -15.922 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: 3 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -169.659698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.659698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.714070 (E_RNA) where: Base-Base interactions energy: -102.474 where: short stacking energy: -68.893 Base-Backbone interact. energy: -0.963 local terms energy: -66.277016 where: bonds (distance) C4'-P energy: -12.464 bonds (distance) P-C4' energy: -23.095 flat angles C4'-P-C4' energy: -11.022 flat angles P-C4'-P energy: -7.175 tors. eta vs tors. theta energy: -12.522 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: 9 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -205.771203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.771203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.771203 (E_RNA) where: Base-Base interactions energy: -112.943 where: short stacking energy: -74.743 Base-Backbone interact. energy: -0.010 local terms energy: -92.818245 where: bonds (distance) C4'-P energy: -20.058 bonds (distance) P-C4' energy: -19.541 flat angles C4'-P-C4' energy: -18.783 flat angles P-C4'-P energy: -9.558 tors. eta vs tors. theta energy: -24.878 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: 6, replica: 8 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -164.240824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.240824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.277306 (E_RNA) where: Base-Base interactions energy: -84.837 where: short stacking energy: -50.471 Base-Backbone interact. energy: -0.388 local terms energy: -79.052001 where: bonds (distance) C4'-P energy: -16.477 bonds (distance) P-C4' energy: -17.772 flat angles C4'-P-C4' energy: -21.848 flat angles P-C4'-P energy: -13.404 tors. eta vs tors. theta energy: -9.551 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: 248 Temperature: 1.200000 Total energy: -168.414501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.414501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.635830 (E_RNA) where: Base-Base interactions energy: -93.275 where: short stacking energy: -67.729 Base-Backbone interact. energy: 0.297 local terms energy: -75.657826 where: bonds (distance) C4'-P energy: -20.238 bonds (distance) P-C4' energy: -21.111 flat angles C4'-P-C4' energy: -18.167 flat angles P-C4'-P energy: -9.411 tors. eta vs tors. theta energy: -6.730 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -157.794164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.794164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.894234 (E_RNA) where: Base-Base interactions energy: -76.927 where: short stacking energy: -43.188 Base-Backbone interact. energy: 0.393 local terms energy: -81.360827 where: bonds (distance) C4'-P energy: -18.723 bonds (distance) P-C4' energy: -19.977 flat angles C4'-P-C4' energy: -19.956 flat angles P-C4'-P energy: -10.391 tors. eta vs tors. theta energy: -12.315 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: 9, replica: 4 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -145.370539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.370539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.370539 (E_RNA) where: Base-Base interactions energy: -80.391 where: short stacking energy: -57.850 Base-Backbone interact. energy: -1.024 local terms energy: -63.955433 where: bonds (distance) C4'-P energy: -21.678 bonds (distance) P-C4' energy: -16.103 flat angles C4'-P-C4' energy: -11.919 flat angles P-C4'-P energy: -3.349 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: 1 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -111.698256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.698256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.751016 (E_RNA) where: Base-Base interactions energy: -54.378 where: short stacking energy: -27.170 Base-Backbone interact. energy: 0.357 local terms energy: -57.729963 where: bonds (distance) C4'-P energy: -19.025 bonds (distance) P-C4' energy: -20.671 flat angles C4'-P-C4' energy: -9.934 flat angles P-C4'-P energy: -12.790 tors. eta vs tors. theta energy: 4.690 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: 249 Temperature: 0.900000 Total energy: -219.705654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.705654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.736096 (E_RNA) where: Base-Base interactions energy: -119.228 where: short stacking energy: -74.254 Base-Backbone interact. energy: -0.023 local terms energy: -100.484999 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -22.120 flat angles C4'-P-C4' energy: -22.541 flat angles P-C4'-P energy: -15.406 tors. eta vs tors. theta energy: -17.094 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: 5 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -219.366220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.366220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.366220 (E_RNA) where: Base-Base interactions energy: -120.209 where: short stacking energy: -76.334 Base-Backbone interact. energy: -0.135 local terms energy: -99.021296 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -21.138 flat angles P-C4'-P energy: -11.163 tors. eta vs tors. theta energy: -19.319 Dist. restrs. and SS energy: -0.000 (S_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: 249 Temperature: 1.000000 Total energy: -196.288291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.288291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.288291 (E_RNA) where: Base-Base interactions energy: -105.001 where: short stacking energy: -59.910 Base-Backbone interact. energy: -0.069 local terms energy: -91.218395 where: bonds (distance) C4'-P energy: -22.304 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -18.405 flat angles P-C4'-P energy: -12.027 tors. eta vs tors. theta energy: -15.420 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: 9 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -194.919047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.919047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.973527 (E_RNA) where: Base-Base interactions energy: -107.615 where: short stacking energy: -80.302 Base-Backbone interact. energy: -0.278 local terms energy: -87.080746 where: bonds (distance) C4'-P energy: -17.211 bonds (distance) P-C4' energy: -18.653 flat angles C4'-P-C4' energy: -19.398 flat angles P-C4'-P energy: -16.653 tors. eta vs tors. theta energy: -15.166 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: 3 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -184.649692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.649692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.012807 (E_RNA) where: Base-Base interactions energy: -105.950 where: short stacking energy: -66.274 Base-Backbone interact. energy: -0.156 local terms energy: -78.905965 where: bonds (distance) C4'-P energy: -12.389 bonds (distance) P-C4' energy: -21.785 flat angles C4'-P-C4' energy: -15.712 flat angles P-C4'-P energy: -15.780 tors. eta vs tors. theta energy: -13.240 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: 6, replica: 2 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -176.783869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.783869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.919826 (E_RNA) where: Base-Base interactions energy: -98.377 where: short stacking energy: -54.208 Base-Backbone interact. energy: -0.166 local terms energy: -78.376274 where: bonds (distance) C4'-P energy: -19.757 bonds (distance) P-C4' energy: -18.274 flat angles C4'-P-C4' energy: -15.346 flat angles P-C4'-P energy: -10.550 tors. eta vs tors. theta energy: -14.449 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: 8 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -166.387871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.387871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.387871 (E_RNA) where: Base-Base interactions energy: -88.505 where: short stacking energy: -53.438 Base-Backbone interact. energy: -1.266 local terms energy: -76.616865 where: bonds (distance) C4'-P energy: -16.909 bonds (distance) P-C4' energy: -18.184 flat angles C4'-P-C4' energy: -17.928 flat angles P-C4'-P energy: -14.315 tors. eta vs tors. theta energy: -9.280 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: 8, replica: 6 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -158.289049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.289049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.498963 (E_RNA) where: Base-Base interactions energy: -72.968 where: short stacking energy: -45.917 Base-Backbone interact. energy: -0.116 local terms energy: -85.415821 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -20.461 flat angles C4'-P-C4' energy: -22.124 flat angles P-C4'-P energy: -9.845 tors. eta vs tors. theta energy: -10.586 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: 9, replica: 4 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -144.171729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.171729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.171729 (E_RNA) where: Base-Base interactions energy: -69.772 where: short stacking energy: -34.595 Base-Backbone interact. energy: -0.288 local terms energy: -74.112078 where: bonds (distance) C4'-P energy: -19.966 bonds (distance) P-C4' energy: -20.394 flat angles C4'-P-C4' energy: -14.113 flat angles P-C4'-P energy: -13.693 tors. eta vs tors. theta energy: -5.945 Dist. restrs. and SS energy: 0.000 (S_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: 249 Temperature: 1.350000 Total energy: -136.308432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.308432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.325952 (E_RNA) where: Base-Base interactions energy: -76.458 where: short stacking energy: -46.482 Base-Backbone interact. energy: 0.083 local terms energy: -59.950561 where: bonds (distance) C4'-P energy: -14.319 bonds (distance) P-C4' energy: -18.155 flat angles C4'-P-C4' energy: -11.648 flat angles P-C4'-P energy: -10.409 tors. eta vs tors. theta energy: -5.419 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: 250 Temperature: 0.900000 Total energy: -249.761146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.761146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.907473 (E_RNA) where: Base-Base interactions energy: -138.052 where: short stacking energy: -91.298 Base-Backbone interact. energy: -0.424 local terms energy: -111.431495 where: bonds (distance) C4'-P energy: -21.894 bonds (distance) P-C4' energy: -23.808 flat angles C4'-P-C4' energy: -24.592 flat angles P-C4'-P energy: -13.336 tors. eta vs tors. theta energy: -27.801 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: 5 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -241.905181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.905181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.247647 (E_RNA) where: Base-Base interactions energy: -139.227 where: short stacking energy: -91.511 Base-Backbone interact. energy: -0.082 local terms energy: -102.938563 where: bonds (distance) C4'-P energy: -19.772 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -20.128 flat angles P-C4'-P energy: -13.820 tors. eta vs tors. theta energy: -28.856 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -199.322767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.322767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.329787 (E_RNA) where: Base-Base interactions energy: -114.805 where: short stacking energy: -71.216 Base-Backbone interact. energy: -0.129 local terms energy: -84.395932 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -21.248 flat angles C4'-P-C4' energy: -18.784 flat angles P-C4'-P energy: -12.597 tors. eta vs tors. theta energy: -10.334 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: 9 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -178.145709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.145709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.167799 (E_RNA) where: Base-Base interactions energy: -98.251 where: short stacking energy: -62.802 Base-Backbone interact. energy: -0.173 local terms energy: -79.743466 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -19.403 flat angles C4'-P-C4' energy: -18.191 flat angles P-C4'-P energy: -7.327 tors. eta vs tors. theta energy: -14.439 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: 250 Temperature: 1.100000 Total energy: -192.611189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.611189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.756890 (E_RNA) where: Base-Base interactions energy: -103.171 where: short stacking energy: -59.967 Base-Backbone interact. energy: -0.111 local terms energy: -89.475193 where: bonds (distance) C4'-P energy: -21.791 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -20.948 flat angles P-C4'-P energy: -9.774 tors. eta vs tors. theta energy: -13.487 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: 6, replica: 3 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -170.022546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.022546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.595040 (E_RNA) where: Base-Base interactions energy: -92.809 where: short stacking energy: -56.311 Base-Backbone interact. energy: -0.239 local terms energy: -77.547463 where: bonds (distance) C4'-P energy: -15.806 bonds (distance) P-C4' energy: -17.820 flat angles C4'-P-C4' energy: -21.673 flat angles P-C4'-P energy: -8.160 tors. eta vs tors. theta energy: -14.089 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -175.349361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.349361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.376429 (E_RNA) where: Base-Base interactions energy: -94.416 where: short stacking energy: -55.930 Base-Backbone interact. energy: -0.326 local terms energy: -80.635091 where: bonds (distance) C4'-P energy: -21.046 bonds (distance) P-C4' energy: -21.164 flat angles C4'-P-C4' energy: -17.376 flat angles P-C4'-P energy: -12.623 tors. eta vs tors. theta energy: -8.426 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: 250 Temperature: 1.250000 Total energy: -139.703349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.703349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.703349 (E_RNA) where: Base-Base interactions energy: -70.762 where: short stacking energy: -37.193 Base-Backbone interact. energy: -0.096 local terms energy: -68.844817 where: bonds (distance) C4'-P energy: -16.313 bonds (distance) P-C4' energy: -20.289 flat angles C4'-P-C4' energy: -15.841 flat angles P-C4'-P energy: -13.049 tors. eta vs tors. theta energy: -3.352 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: 9, replica: 4 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -172.550741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.550741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.560573 (E_RNA) where: Base-Base interactions energy: -91.446 where: short stacking energy: -46.830 Base-Backbone interact. energy: -0.128 local terms energy: -80.987561 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -15.645 flat angles C4'-P-C4' energy: -17.399 flat angles P-C4'-P energy: -12.127 tors. eta vs tors. theta energy: -14.173 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: 1 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -140.768305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.768305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.826395 (E_RNA) where: Base-Base interactions energy: -75.584 where: short stacking energy: -42.253 Base-Backbone interact. energy: -0.325 local terms energy: -64.917137 where: bonds (distance) C4'-P energy: -13.635 bonds (distance) P-C4' energy: -20.885 flat angles C4'-P-C4' energy: -15.493 flat angles P-C4'-P energy: -9.820 tors. eta vs tors. theta energy: -5.084 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: 1, replica: 7 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -245.941366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.941366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.048078 (E_RNA) where: Base-Base interactions energy: -137.614 where: short stacking energy: -96.290 Base-Backbone interact. energy: -0.306 local terms energy: -108.127243 where: bonds (distance) C4'-P energy: -16.904 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -25.399 flat angles P-C4'-P energy: -12.237 tors. eta vs tors. theta energy: -28.076 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: 2, replica: 5 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -246.887761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.887761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.887761 (E_RNA) where: Base-Base interactions energy: -147.359 where: short stacking energy: -105.504 Base-Backbone interact. energy: -0.046 local terms energy: -99.482747 where: bonds (distance) C4'-P energy: -18.703 bonds (distance) P-C4' energy: -19.636 flat angles C4'-P-C4' energy: -16.285 flat angles P-C4'-P energy: -12.867 tors. eta vs tors. theta energy: -31.991 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: 3, replica: 10 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -223.052701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.052701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.328261 (E_RNA) where: Base-Base interactions energy: -123.994 where: short stacking energy: -72.260 Base-Backbone interact. energy: -0.160 local terms energy: -99.174514 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -25.551 flat angles C4'-P-C4' energy: -24.846 flat angles P-C4'-P energy: -7.489 tors. eta vs tors. theta energy: -19.675 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: 4, replica: 2 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -191.802449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.802449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.826640 (E_RNA) where: Base-Base interactions energy: -101.245 where: short stacking energy: -58.489 Base-Backbone interact. energy: 0.833 local terms energy: -91.414693 where: bonds (distance) C4'-P energy: -20.669 bonds (distance) P-C4' energy: -17.465 flat angles C4'-P-C4' energy: -21.840 flat angles P-C4'-P energy: -16.199 tors. eta vs tors. theta energy: -15.242 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: 9 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -174.999274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.999274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.999274 (E_RNA) where: Base-Base interactions energy: -93.362 where: short stacking energy: -54.263 Base-Backbone interact. energy: -0.262 local terms energy: -81.375682 where: bonds (distance) C4'-P energy: -23.385 bonds (distance) P-C4' energy: -18.961 flat angles C4'-P-C4' energy: -18.973 flat angles P-C4'-P energy: -10.762 tors. eta vs tors. theta energy: -9.295 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: 6, replica: 3 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -161.294425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.294425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.327379 (E_RNA) where: Base-Base interactions energy: -82.112 where: short stacking energy: -49.034 Base-Backbone interact. energy: 2.675 local terms energy: -81.890459 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -18.365 flat angles C4'-P-C4' energy: -18.878 flat angles P-C4'-P energy: -12.704 tors. eta vs tors. theta energy: -9.474 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: 6 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -164.773117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.773117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.833912 (E_RNA) where: Base-Base interactions energy: -92.940 where: short stacking energy: -48.569 Base-Backbone interact. energy: 0.891 local terms energy: -72.784352 where: bonds (distance) C4'-P energy: -22.056 bonds (distance) P-C4' energy: -16.978 flat angles C4'-P-C4' energy: -16.341 flat angles P-C4'-P energy: -10.033 tors. eta vs tors. theta energy: -7.377 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: 4 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -150.834231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.834231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.834231 (E_RNA) where: Base-Base interactions energy: -72.554 where: short stacking energy: -44.739 Base-Backbone interact. energy: -0.222 local terms energy: -78.058686 where: bonds (distance) C4'-P energy: -17.108 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -20.074 flat angles P-C4'-P energy: -12.546 tors. eta vs tors. theta energy: -6.465 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: 9, replica: 8 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -148.969305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.969305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.053378 (E_RNA) where: Base-Base interactions energy: -71.108 where: short stacking energy: -48.815 Base-Backbone interact. energy: -0.169 local terms energy: -77.776064 where: bonds (distance) C4'-P energy: -23.206 bonds (distance) P-C4' energy: -17.628 flat angles C4'-P-C4' energy: -15.770 flat angles P-C4'-P energy: -15.068 tors. eta vs tors. theta energy: -6.104 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: 1 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -137.507005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.507005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.549223 (E_RNA) where: Base-Base interactions energy: -61.957 where: short stacking energy: -34.018 Base-Backbone interact. energy: -0.307 local terms energy: -75.285146 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -20.296 flat angles C4'-P-C4' energy: -23.344 flat angles P-C4'-P energy: -10.340 tors. eta vs tors. theta energy: -0.508 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: 5 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -253.948432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.948432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.948432 (E_RNA) where: Base-Base interactions energy: -145.231 where: short stacking energy: -102.667 Base-Backbone interact. energy: -0.029 local terms energy: -108.687930 where: bonds (distance) C4'-P energy: -21.600 bonds (distance) P-C4' energy: -23.701 flat angles C4'-P-C4' energy: -23.375 flat angles P-C4'-P energy: -11.587 tors. eta vs tors. theta energy: -28.425 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: 7 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -226.975993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.975993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.118084 (E_RNA) where: Base-Base interactions energy: -130.993 where: short stacking energy: -86.881 Base-Backbone interact. energy: -0.044 local terms energy: -96.081650 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -22.281 flat angles C4'-P-C4' energy: -15.017 flat angles P-C4'-P energy: -13.947 tors. eta vs tors. theta energy: -21.638 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: 3, replica: 10 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -209.341419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.341419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.341419 (E_RNA) where: Base-Base interactions energy: -117.603 where: short stacking energy: -71.405 Base-Backbone interact. energy: -0.078 local terms energy: -91.659678 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -20.480 flat angles C4'-P-C4' energy: -19.820 flat angles P-C4'-P energy: -11.927 tors. eta vs tors. theta energy: -19.002 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: 4, replica: 2 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -200.562980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.562980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.562980 (E_RNA) where: Base-Base interactions energy: -105.418 where: short stacking energy: -65.615 Base-Backbone interact. energy: -0.259 local terms energy: -94.885856 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -20.477 flat angles C4'-P-C4' energy: -16.813 flat angles P-C4'-P energy: -17.793 tors. eta vs tors. theta energy: -17.927 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: 5, replica: 3 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -183.545985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.545985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.576504 (E_RNA) where: Base-Base interactions energy: -93.526 where: short stacking energy: -61.263 Base-Backbone interact. energy: -0.098 local terms energy: -89.952459 where: bonds (distance) C4'-P energy: -19.088 bonds (distance) P-C4' energy: -21.111 flat angles C4'-P-C4' energy: -18.162 flat angles P-C4'-P energy: -15.054 tors. eta vs tors. theta energy: -16.537 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: 9 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -165.793105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.793105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.840377 (E_RNA) where: Base-Base interactions energy: -95.576 where: short stacking energy: -66.594 Base-Backbone interact. energy: -1.012 local terms energy: -69.251743 where: bonds (distance) C4'-P energy: -16.186 bonds (distance) P-C4' energy: -19.345 flat angles C4'-P-C4' energy: -10.532 flat angles P-C4'-P energy: -11.037 tors. eta vs tors. theta energy: -12.151 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: 7, replica: 4 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -167.505331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.505331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.505331 (E_RNA) where: Base-Base interactions energy: -94.249 where: short stacking energy: -47.054 Base-Backbone interact. energy: -0.266 local terms energy: -72.990264 where: bonds (distance) C4'-P energy: -22.772 bonds (distance) P-C4' energy: -18.545 flat angles C4'-P-C4' energy: -14.621 flat angles P-C4'-P energy: -8.177 tors. eta vs tors. theta energy: -8.875 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: 8, replica: 6 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -149.181343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.181343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.215656 (E_RNA) where: Base-Base interactions energy: -78.025 where: short stacking energy: -44.810 Base-Backbone interact. energy: 0.004 local terms energy: -71.194796 where: bonds (distance) C4'-P energy: -12.437 bonds (distance) P-C4' energy: -18.635 flat angles C4'-P-C4' energy: -20.090 flat angles P-C4'-P energy: -13.604 tors. eta vs tors. theta energy: -6.429 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: 252 Temperature: 1.300000 Total energy: -158.196708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.196708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.202321 (E_RNA) where: Base-Base interactions energy: -81.058 where: short stacking energy: -48.272 Base-Backbone interact. energy: -0.040 local terms energy: -77.103834 where: bonds (distance) C4'-P energy: -15.087 bonds (distance) P-C4' energy: -17.210 flat angles C4'-P-C4' energy: -20.051 flat angles P-C4'-P energy: -13.286 tors. eta vs tors. theta energy: -11.469 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: 8 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -133.455564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.455564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.455564 (E_RNA) where: Base-Base interactions energy: -72.814 where: short stacking energy: -46.616 Base-Backbone interact. energy: 5.530 local terms energy: -66.171539 where: bonds (distance) C4'-P energy: -21.518 bonds (distance) P-C4' energy: -13.971 flat angles C4'-P-C4' energy: -16.607 flat angles P-C4'-P energy: -10.364 tors. eta vs tors. theta energy: -3.711 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: 1, replica: 5 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -242.795467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.795467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.807481 (E_RNA) where: Base-Base interactions energy: -133.644 where: short stacking energy: -91.965 Base-Backbone interact. energy: -0.048 local terms energy: -109.115438 where: bonds (distance) C4'-P energy: -21.449 bonds (distance) P-C4' energy: -24.291 flat angles C4'-P-C4' energy: -24.643 flat angles P-C4'-P energy: -13.721 tors. eta vs tors. theta energy: -25.011 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: 253 Temperature: 0.950000 Total energy: -222.331707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.331707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.332181 (E_RNA) where: Base-Base interactions energy: -126.272 where: short stacking energy: -75.381 Base-Backbone interact. energy: -0.046 local terms energy: -96.013600 where: bonds (distance) C4'-P energy: -19.480 bonds (distance) P-C4' energy: -24.833 flat angles C4'-P-C4' energy: -21.176 flat angles P-C4'-P energy: -11.756 tors. eta vs tors. theta energy: -18.768 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: 3, replica: 10 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -208.163838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.163838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.163838 (E_RNA) where: Base-Base interactions energy: -112.830 where: short stacking energy: -68.759 Base-Backbone interact. energy: -0.561 local terms energy: -94.773092 where: bonds (distance) C4'-P energy: -22.659 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -17.374 flat angles P-C4'-P energy: -13.166 tors. eta vs tors. theta energy: -16.784 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: 3 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -184.312626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.312626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.312626 (E_RNA) where: Base-Base interactions energy: -96.991 where: short stacking energy: -60.232 Base-Backbone interact. energy: -0.063 local terms energy: -87.258832 where: bonds (distance) C4'-P energy: -16.534 bonds (distance) P-C4' energy: -20.338 flat angles C4'-P-C4' energy: -21.557 flat angles P-C4'-P energy: -11.058 tors. eta vs tors. theta energy: -17.771 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: 253 Temperature: 1.100000 Total energy: -214.110607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.110607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.110607 (E_RNA) where: Base-Base interactions energy: -125.778 where: short stacking energy: -83.363 Base-Backbone interact. energy: -0.234 local terms energy: -88.098204 where: bonds (distance) C4'-P energy: -18.877 bonds (distance) P-C4' energy: -17.542 flat angles C4'-P-C4' energy: -22.477 flat angles P-C4'-P energy: -7.304 tors. eta vs tors. theta energy: -21.897 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: 6, replica: 4 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -179.011666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.011666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.011666 (E_RNA) where: Base-Base interactions energy: -98.730 where: short stacking energy: -64.447 Base-Backbone interact. energy: 0.116 local terms energy: -80.397319 where: bonds (distance) C4'-P energy: -18.497 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -14.334 flat angles P-C4'-P energy: -14.036 tors. eta vs tors. theta energy: -15.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -161.414523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.414523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.414523 (E_RNA) where: Base-Base interactions energy: -89.530 where: short stacking energy: -55.359 Base-Backbone interact. energy: 1.638 local terms energy: -73.521937 where: bonds (distance) C4'-P energy: -16.322 bonds (distance) P-C4' energy: -20.212 flat angles C4'-P-C4' energy: -13.666 flat angles P-C4'-P energy: -9.610 tors. eta vs tors. theta energy: -13.712 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: 8, replica: 1 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -142.979446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.979446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.006929 (E_RNA) where: Base-Base interactions energy: -77.198 where: short stacking energy: -50.932 Base-Backbone interact. energy: 0.788 local terms energy: -66.597074 where: bonds (distance) C4'-P energy: -15.155 bonds (distance) P-C4' energy: -21.477 flat angles C4'-P-C4' energy: -19.744 flat angles P-C4'-P energy: -8.305 tors. eta vs tors. theta energy: -1.916 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: 6 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -149.774128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.774128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.778028 (E_RNA) where: Base-Base interactions energy: -77.116 where: short stacking energy: -32.750 Base-Backbone interact. energy: -0.280 local terms energy: -72.381575 where: bonds (distance) C4'-P energy: -15.702 bonds (distance) P-C4' energy: -20.447 flat angles C4'-P-C4' energy: -21.280 flat angles P-C4'-P energy: -7.769 tors. eta vs tors. theta energy: -7.184 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: 253 Temperature: 1.350000 Total energy: -138.164931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.164931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.175090 (E_RNA) where: Base-Base interactions energy: -78.379 where: short stacking energy: -48.677 Base-Backbone interact. energy: -0.315 local terms energy: -59.481005 where: bonds (distance) C4'-P energy: -14.963 bonds (distance) P-C4' energy: -16.949 flat angles C4'-P-C4' energy: -18.381 flat angles P-C4'-P energy: -6.016 tors. eta vs tors. theta energy: -3.172 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: 254 Temperature: 0.900000 Total energy: -229.264509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.264509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.719936 (E_RNA) where: Base-Base interactions energy: -120.493 where: short stacking energy: -73.702 Base-Backbone interact. energy: -0.053 local terms energy: -109.174114 where: bonds (distance) C4'-P energy: -19.117 bonds (distance) P-C4' energy: -24.971 flat angles C4'-P-C4' energy: -23.166 flat angles P-C4'-P energy: -18.431 tors. eta vs tors. theta energy: -23.489 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -222.438109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.438109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.485008 (E_RNA) where: Base-Base interactions energy: -124.048 where: short stacking energy: -84.889 Base-Backbone interact. energy: 0.107 local terms energy: -98.544115 where: bonds (distance) C4'-P energy: -19.304 bonds (distance) P-C4' energy: -19.889 flat angles C4'-P-C4' energy: -24.130 flat angles P-C4'-P energy: -16.395 tors. eta vs tors. theta energy: -18.826 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: 10 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -207.514095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.514095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.514095 (E_RNA) where: Base-Base interactions energy: -109.375 where: short stacking energy: -74.495 Base-Backbone interact. energy: -0.607 local terms energy: -97.532320 where: bonds (distance) C4'-P energy: -20.878 bonds (distance) P-C4' energy: -22.987 flat angles C4'-P-C4' energy: -23.729 flat angles P-C4'-P energy: -12.134 tors. eta vs tors. theta energy: -17.805 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -191.218070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.218070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.358552 (E_RNA) where: Base-Base interactions energy: -106.248 where: short stacking energy: -63.450 Base-Backbone interact. energy: 0.821 local terms energy: -85.931589 where: bonds (distance) C4'-P energy: -16.227 bonds (distance) P-C4' energy: -22.867 flat angles C4'-P-C4' energy: -21.294 flat angles P-C4'-P energy: -12.849 tors. eta vs tors. theta energy: -12.694 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: 4 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -185.100921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.100921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.100921 (E_RNA) where: Base-Base interactions energy: -97.772 where: short stacking energy: -65.211 Base-Backbone interact. energy: -0.083 local terms energy: -87.246227 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -17.375 flat angles C4'-P-C4' energy: -20.034 flat angles P-C4'-P energy: -12.695 tors. eta vs tors. theta energy: -15.508 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: 2 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -186.670954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.670954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.670954 (E_RNA) where: Base-Base interactions energy: -95.946 where: short stacking energy: -67.048 Base-Backbone interact. energy: -0.081 local terms energy: -90.643788 where: bonds (distance) C4'-P energy: -19.567 bonds (distance) P-C4' energy: -20.988 flat angles C4'-P-C4' energy: -17.546 flat angles P-C4'-P energy: -12.916 tors. eta vs tors. theta energy: -19.627 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: 7, replica: 1 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -164.458865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.458865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.486476 (E_RNA) where: Base-Base interactions energy: -82.762 where: short stacking energy: -55.030 Base-Backbone interact. energy: -0.171 local terms energy: -81.553918 where: bonds (distance) C4'-P energy: -20.329 bonds (distance) P-C4' energy: -19.894 flat angles C4'-P-C4' energy: -19.069 flat angles P-C4'-P energy: -10.204 tors. eta vs tors. theta energy: -12.057 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: 254 Temperature: 1.250000 Total energy: -141.959261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.959261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.270748 (E_RNA) where: Base-Base interactions energy: -80.366 where: short stacking energy: -60.949 Base-Backbone interact. energy: 0.245 local terms energy: -62.150088 where: bonds (distance) C4'-P energy: -11.999 bonds (distance) P-C4' energy: -21.048 flat angles C4'-P-C4' energy: -9.807 flat angles P-C4'-P energy: -8.656 tors. eta vs tors. theta energy: -10.640 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: 8 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -142.926144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.926144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.049737 (E_RNA) where: Base-Base interactions energy: -72.530 where: short stacking energy: -43.819 Base-Backbone interact. energy: 0.035 local terms energy: -70.554969 where: bonds (distance) C4'-P energy: -12.604 bonds (distance) P-C4' energy: -20.132 flat angles C4'-P-C4' energy: -20.265 flat angles P-C4'-P energy: -13.721 tors. eta vs tors. theta energy: -3.833 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: 6 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -145.744712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.744712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.763471 (E_RNA) where: Base-Base interactions energy: -75.323 where: short stacking energy: -42.230 Base-Backbone interact. energy: -0.047 local terms energy: -70.393300 where: bonds (distance) C4'-P energy: -19.154 bonds (distance) P-C4' energy: -17.975 flat angles C4'-P-C4' energy: -18.396 flat angles P-C4'-P energy: -9.633 tors. eta vs tors. theta energy: -5.235 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: 7 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -242.975052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.975052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.975052 (E_RNA) where: Base-Base interactions energy: -130.771 where: short stacking energy: -91.915 Base-Backbone interact. energy: -0.002 local terms energy: -112.202358 where: bonds (distance) C4'-P energy: -20.473 bonds (distance) P-C4' energy: -20.329 flat angles C4'-P-C4' energy: -24.794 flat angles P-C4'-P energy: -17.814 tors. eta vs tors. theta energy: -28.792 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -233.257267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.257267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.305722 (E_RNA) where: Base-Base interactions energy: -139.162 where: short stacking energy: -99.754 Base-Backbone interact. energy: -0.055 local terms energy: -94.087766 where: bonds (distance) C4'-P energy: -16.794 bonds (distance) P-C4' energy: -15.971 flat angles C4'-P-C4' energy: -20.326 flat angles P-C4'-P energy: -14.192 tors. eta vs tors. theta energy: -26.804 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: 10 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -206.450427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.450427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.450427 (E_RNA) where: Base-Base interactions energy: -121.663 where: short stacking energy: -78.191 Base-Backbone interact. energy: -0.040 local terms energy: -84.747743 where: bonds (distance) C4'-P energy: -16.488 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -15.628 flat angles P-C4'-P energy: -14.247 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: 4, replica: 4 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -182.142274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.142274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.156871 (E_RNA) where: Base-Base interactions energy: -89.272 where: short stacking energy: -60.204 Base-Backbone interact. energy: -0.167 local terms energy: -92.718571 where: bonds (distance) C4'-P energy: -22.131 bonds (distance) P-C4' energy: -21.924 flat angles C4'-P-C4' energy: -19.267 flat angles P-C4'-P energy: -11.712 tors. eta vs tors. theta energy: -17.685 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: 3 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -182.943348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.943348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.943348 (E_RNA) where: Base-Base interactions energy: -99.770 where: short stacking energy: -65.332 Base-Backbone interact. energy: -0.029 local terms energy: -83.143816 where: bonds (distance) C4'-P energy: -15.588 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -16.809 flat angles P-C4'-P energy: -13.729 tors. eta vs tors. theta energy: -13.592 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: 2 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -178.636737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.636737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.865231 (E_RNA) where: Base-Base interactions energy: -104.077 where: short stacking energy: -53.877 Base-Backbone interact. energy: -0.077 local terms energy: -74.711460 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -13.845 flat angles C4'-P-C4' energy: -17.230 flat angles P-C4'-P energy: -10.528 tors. eta vs tors. theta energy: -9.665 Dist. restrs. and SS energy: 0.228 (S_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: -163.208147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.208147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.232247 (E_RNA) where: Base-Base interactions energy: -86.358 where: short stacking energy: -56.856 Base-Backbone interact. energy: -0.140 local terms energy: -76.735077 where: bonds (distance) C4'-P energy: -13.065 bonds (distance) P-C4' energy: -20.564 flat angles C4'-P-C4' energy: -20.584 flat angles P-C4'-P energy: -11.091 tors. eta vs tors. theta energy: -11.431 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: 8 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -181.399986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.399986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.399986 (E_RNA) where: Base-Base interactions energy: -96.204 where: short stacking energy: -69.554 Base-Backbone interact. energy: -0.803 local terms energy: -84.393173 where: bonds (distance) C4'-P energy: -16.040 bonds (distance) P-C4' energy: -21.792 flat angles C4'-P-C4' energy: -13.030 flat angles P-C4'-P energy: -15.145 tors. eta vs tors. theta energy: -18.386 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: 9, replica: 9 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -146.302282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.302282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.302282 (E_RNA) where: Base-Base interactions energy: -83.082 where: short stacking energy: -54.896 Base-Backbone interact. energy: -0.193 local terms energy: -63.027268 where: bonds (distance) C4'-P energy: -11.436 bonds (distance) P-C4' energy: -16.304 flat angles C4'-P-C4' energy: -13.833 flat angles P-C4'-P energy: -12.441 tors. eta vs tors. theta energy: -9.013 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: 10, replica: 6 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -139.417332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.417332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.563630 (E_RNA) where: Base-Base interactions energy: -74.437 where: short stacking energy: -41.345 Base-Backbone interact. energy: -0.675 local terms energy: -64.451872 where: bonds (distance) C4'-P energy: -17.563 bonds (distance) P-C4' energy: -14.811 flat angles C4'-P-C4' energy: -18.849 flat angles P-C4'-P energy: -7.334 tors. eta vs tors. theta energy: -5.895 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: 1, replica: 5 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -238.691735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.691735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.737052 (E_RNA) where: Base-Base interactions energy: -133.422 where: short stacking energy: -94.735 Base-Backbone interact. energy: 0.542 local terms energy: -105.857046 where: bonds (distance) C4'-P energy: -16.828 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -25.413 flat angles P-C4'-P energy: -13.345 tors. eta vs tors. theta energy: -25.155 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: 7 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -227.742932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.742932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.856821 (E_RNA) where: Base-Base interactions energy: -117.029 where: short stacking energy: -76.126 Base-Backbone interact. energy: 0.281 local terms energy: -111.109365 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -26.093 flat angles P-C4'-P energy: -17.096 tors. eta vs tors. theta energy: -22.523 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: 256 Temperature: 1.000000 Total energy: -196.066712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.066712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.105066 (E_RNA) where: Base-Base interactions energy: -106.114 where: short stacking energy: -65.812 Base-Backbone interact. energy: 0.585 local terms energy: -90.576071 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -21.034 flat angles C4'-P-C4' energy: -22.879 flat angles P-C4'-P energy: -9.490 tors. eta vs tors. theta energy: -16.333 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: 10 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -215.186057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.186057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.186057 (E_RNA) where: Base-Base interactions energy: -129.362 where: short stacking energy: -83.444 Base-Backbone interact. energy: -0.242 local terms energy: -85.582725 where: bonds (distance) C4'-P energy: -15.118 bonds (distance) P-C4' energy: -18.093 flat angles C4'-P-C4' energy: -16.545 flat angles P-C4'-P energy: -10.148 tors. eta vs tors. theta energy: -25.679 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: 5, replica: 3 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -187.028519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.028519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.031363 (E_RNA) where: Base-Base interactions energy: -93.883 where: short stacking energy: -64.901 Base-Backbone interact. energy: -0.053 local terms energy: -93.095154 where: bonds (distance) C4'-P energy: -19.684 bonds (distance) P-C4' energy: -18.850 flat angles C4'-P-C4' energy: -23.430 flat angles P-C4'-P energy: -13.609 tors. eta vs tors. theta energy: -17.522 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: 2 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -173.721013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.721013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.721013 (E_RNA) where: Base-Base interactions energy: -96.495 where: short stacking energy: -53.520 Base-Backbone interact. energy: 0.298 local terms energy: -77.524534 where: bonds (distance) C4'-P energy: -15.749 bonds (distance) P-C4' energy: -20.978 flat angles C4'-P-C4' energy: -21.583 flat angles P-C4'-P energy: -14.183 tors. eta vs tors. theta energy: -5.032 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: 7, replica: 8 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -179.605429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.605429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.097171 (E_RNA) where: Base-Base interactions energy: -95.942 where: short stacking energy: -59.061 Base-Backbone interact. energy: -0.053 local terms energy: -84.102770 where: bonds (distance) C4'-P energy: -20.091 bonds (distance) P-C4' energy: -19.483 flat angles C4'-P-C4' energy: -15.095 flat angles P-C4'-P energy: -14.126 tors. eta vs tors. theta energy: -15.308 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: 8, replica: 1 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -154.547591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.547591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.699798 (E_RNA) where: Base-Base interactions energy: -79.089 where: short stacking energy: -44.567 Base-Backbone interact. energy: -0.224 local terms energy: -75.386818 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -12.489 flat angles P-C4'-P energy: -10.199 tors. eta vs tors. theta energy: -11.624 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: 9, replica: 6 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -131.941824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.941824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.156614 (E_RNA) where: Base-Base interactions energy: -59.762 where: short stacking energy: -33.131 Base-Backbone interact. energy: -0.130 local terms energy: -72.264147 where: bonds (distance) C4'-P energy: -19.657 bonds (distance) P-C4' energy: -18.131 flat angles C4'-P-C4' energy: -19.255 flat angles P-C4'-P energy: -11.311 tors. eta vs tors. theta energy: -3.909 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: 10, replica: 9 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -148.769582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.769582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.885638 (E_RNA) where: Base-Base interactions energy: -72.336 where: short stacking energy: -43.455 Base-Backbone interact. energy: -0.493 local terms energy: -76.057325 where: bonds (distance) C4'-P energy: -23.873 bonds (distance) P-C4' energy: -12.569 flat angles C4'-P-C4' energy: -18.640 flat angles P-C4'-P energy: -11.357 tors. eta vs tors. theta energy: -9.618 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: 5 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -245.329707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.329707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.329707 (E_RNA) where: Base-Base interactions energy: -142.245 where: short stacking energy: -91.425 Base-Backbone interact. energy: -0.130 local terms energy: -102.954340 where: bonds (distance) C4'-P energy: -19.186 bonds (distance) P-C4' energy: -24.160 flat angles C4'-P-C4' energy: -20.572 flat angles P-C4'-P energy: -12.104 tors. eta vs tors. theta energy: -26.932 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: 2, replica: 7 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -220.069772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.069772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.069772 (E_RNA) where: Base-Base interactions energy: -119.296 where: short stacking energy: -80.670 Base-Backbone interact. energy: -0.000 local terms energy: -100.773472 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -20.228 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -14.274 tors. eta vs tors. theta energy: -23.721 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: 3, replica: 4 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -222.454984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.454984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.467765 (E_RNA) where: Base-Base interactions energy: -125.658 where: short stacking energy: -80.847 Base-Backbone interact. energy: -0.212 local terms energy: -96.597055 where: bonds (distance) C4'-P energy: -19.664 bonds (distance) P-C4' energy: -19.375 flat angles C4'-P-C4' energy: -20.715 flat angles P-C4'-P energy: -13.571 tors. eta vs tors. theta energy: -23.272 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: 10 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -196.318294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.318294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.376483 (E_RNA) where: Base-Base interactions energy: -105.123 where: short stacking energy: -66.599 Base-Backbone interact. energy: 0.468 local terms energy: -91.721462 where: bonds (distance) C4'-P energy: -18.587 bonds (distance) P-C4' energy: -19.020 flat angles C4'-P-C4' energy: -19.527 flat angles P-C4'-P energy: -16.708 tors. eta vs tors. theta energy: -17.880 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: 5, replica: 3 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -179.198103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.198103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.330676 (E_RNA) where: Base-Base interactions energy: -97.600 where: short stacking energy: -66.647 Base-Backbone interact. energy: -0.277 local terms energy: -81.453212 where: bonds (distance) C4'-P energy: -13.801 bonds (distance) P-C4' energy: -20.704 flat angles C4'-P-C4' energy: -18.800 flat angles P-C4'-P energy: -8.151 tors. eta vs tors. theta energy: -19.998 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: 6, replica: 8 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -173.359471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.359471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.383408 (E_RNA) where: Base-Base interactions energy: -92.752 where: short stacking energy: -44.763 Base-Backbone interact. energy: -0.245 local terms energy: -80.386493 where: bonds (distance) C4'-P energy: -20.516 bonds (distance) P-C4' energy: -19.454 flat angles C4'-P-C4' energy: -20.053 flat angles P-C4'-P energy: -11.700 tors. eta vs tors. theta energy: -8.663 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: 257 Temperature: 1.200000 Total energy: -152.629745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.629745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.629745 (E_RNA) where: Base-Base interactions energy: -80.542 where: short stacking energy: -43.581 Base-Backbone interact. energy: -0.220 local terms energy: -71.867264 where: bonds (distance) C4'-P energy: -20.963 bonds (distance) P-C4' energy: -18.552 flat angles C4'-P-C4' energy: -16.634 flat angles P-C4'-P energy: -14.700 tors. eta vs tors. theta energy: -1.018 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: 8, replica: 1 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -152.595668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.595668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.595668 (E_RNA) where: Base-Base interactions energy: -74.723 where: short stacking energy: -39.188 Base-Backbone interact. energy: -0.153 local terms energy: -77.719857 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -20.539 flat angles C4'-P-C4' energy: -20.567 flat angles P-C4'-P energy: -5.220 tors. eta vs tors. theta energy: -8.609 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: 9, replica: 6 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -118.703422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.703422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.753409 (E_RNA) where: Base-Base interactions energy: -60.008 where: short stacking energy: -35.477 Base-Backbone interact. energy: 1.433 local terms energy: -60.178468 where: bonds (distance) C4'-P energy: -14.571 bonds (distance) P-C4' energy: -14.852 flat angles C4'-P-C4' energy: -16.754 flat angles P-C4'-P energy: -8.176 tors. eta vs tors. theta energy: -5.825 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: 257 Temperature: 1.350000 Total energy: -137.151749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.151749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.151749 (E_RNA) where: Base-Base interactions energy: -65.629 where: short stacking energy: -35.073 Base-Backbone interact. energy: -0.349 local terms energy: -71.173495 where: bonds (distance) C4'-P energy: -20.157 bonds (distance) P-C4' energy: -17.066 flat angles C4'-P-C4' energy: -20.493 flat angles P-C4'-P energy: -8.940 tors. eta vs tors. theta energy: -4.517 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -252.963344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.963344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.997225 (E_RNA) where: Base-Base interactions energy: -144.637 where: short stacking energy: -99.899 Base-Backbone interact. energy: -0.037 local terms energy: -108.323687 where: bonds (distance) C4'-P energy: -18.921 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -22.222 flat angles P-C4'-P energy: -15.508 tors. eta vs tors. theta energy: -27.474 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: 258 Temperature: 0.950000 Total energy: -227.815264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.815264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.829307 (E_RNA) where: Base-Base interactions energy: -124.597 where: short stacking energy: -89.619 Base-Backbone interact. energy: -0.077 local terms energy: -103.154969 where: bonds (distance) C4'-P energy: -18.329 bonds (distance) P-C4' energy: -23.834 flat angles C4'-P-C4' energy: -19.328 flat angles P-C4'-P energy: -12.664 tors. eta vs tors. theta energy: -29.000 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: 10 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -216.291181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.291181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.291181 (E_RNA) where: Base-Base interactions energy: -117.043 where: short stacking energy: -71.449 Base-Backbone interact. energy: -0.093 local terms energy: -99.155921 where: bonds (distance) C4'-P energy: -24.105 bonds (distance) P-C4' energy: -21.400 flat angles C4'-P-C4' energy: -21.383 flat angles P-C4'-P energy: -9.632 tors. eta vs tors. theta energy: -22.635 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: 4, replica: 4 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -189.761771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.761771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.797167 (E_RNA) where: Base-Base interactions energy: -103.913 where: short stacking energy: -71.481 Base-Backbone interact. energy: 0.091 local terms energy: -85.975044 where: bonds (distance) C4'-P energy: -18.707 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -19.250 flat angles P-C4'-P energy: -10.510 tors. eta vs tors. theta energy: -13.549 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: 8 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -189.806689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.806689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.859506 (E_RNA) where: Base-Base interactions energy: -105.017 where: short stacking energy: -77.502 Base-Backbone interact. energy: -0.095 local terms energy: -84.747259 where: bonds (distance) C4'-P energy: -20.786 bonds (distance) P-C4' energy: -17.555 flat angles C4'-P-C4' energy: -20.480 flat angles P-C4'-P energy: -5.859 tors. eta vs tors. theta energy: -20.067 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: 3 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -166.896100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.896100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.896100 (E_RNA) where: Base-Base interactions energy: -90.080 where: short stacking energy: -47.625 Base-Backbone interact. energy: -0.241 local terms energy: -76.575368 where: bonds (distance) C4'-P energy: -17.291 bonds (distance) P-C4' energy: -16.914 flat angles C4'-P-C4' energy: -20.383 flat angles P-C4'-P energy: -12.772 tors. eta vs tors. theta energy: -9.215 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: 2 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -172.230803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.230803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.230803 (E_RNA) where: Base-Base interactions energy: -87.517 where: short stacking energy: -59.465 Base-Backbone interact. energy: 0.321 local terms energy: -85.034892 where: bonds (distance) C4'-P energy: -20.996 bonds (distance) P-C4' energy: -21.421 flat angles C4'-P-C4' energy: -16.303 flat angles P-C4'-P energy: -9.388 tors. eta vs tors. theta energy: -16.927 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: 8, replica: 1 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -142.489700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.489700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.531322 (E_RNA) where: Base-Base interactions energy: -65.232 where: short stacking energy: -42.441 Base-Backbone interact. energy: 0.617 local terms energy: -77.916403 where: bonds (distance) C4'-P energy: -16.083 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -20.894 flat angles P-C4'-P energy: -6.926 tors. eta vs tors. theta energy: -9.403 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: 6 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -140.805266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.805266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.805266 (E_RNA) where: Base-Base interactions energy: -67.230 where: short stacking energy: -33.740 Base-Backbone interact. energy: -0.552 local terms energy: -73.022875 where: bonds (distance) C4'-P energy: -22.315 bonds (distance) P-C4' energy: -21.569 flat angles C4'-P-C4' energy: -15.184 flat angles P-C4'-P energy: -13.112 tors. eta vs tors. theta energy: -0.844 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: 10, replica: 9 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -126.381147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.381147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.404347 (E_RNA) where: Base-Base interactions energy: -61.421 where: short stacking energy: -24.029 Base-Backbone interact. energy: -0.812 local terms energy: -64.172308 where: bonds (distance) C4'-P energy: -16.667 bonds (distance) P-C4' energy: -17.673 flat angles C4'-P-C4' energy: -18.346 flat angles P-C4'-P energy: -8.198 tors. eta vs tors. theta energy: -3.289 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: 5 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -247.403048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.403048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.430300 (E_RNA) where: Base-Base interactions energy: -140.688 where: short stacking energy: -99.302 Base-Backbone interact. energy: -0.026 local terms energy: -106.716240 where: bonds (distance) C4'-P energy: -21.249 bonds (distance) P-C4' energy: -23.413 flat angles C4'-P-C4' energy: -21.421 flat angles P-C4'-P energy: -15.216 tors. eta vs tors. theta energy: -25.417 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: 259 Temperature: 0.950000 Total energy: -222.588575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.588575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.344988 (E_RNA) where: Base-Base interactions energy: -122.594 where: short stacking energy: -84.546 Base-Backbone interact. energy: -0.100 local terms energy: -100.651742 where: bonds (distance) C4'-P energy: -17.581 bonds (distance) P-C4' energy: -21.719 flat angles C4'-P-C4' energy: -20.678 flat angles P-C4'-P energy: -13.058 tors. eta vs tors. theta energy: -27.615 Dist. restrs. and SS energy: 0.756 (S_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: 259 Temperature: 1.000000 Total energy: -203.895189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.895189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.932089 (E_RNA) where: Base-Base interactions energy: -113.713 where: short stacking energy: -66.089 Base-Backbone interact. energy: -0.102 local terms energy: -90.117395 where: bonds (distance) C4'-P energy: -19.424 bonds (distance) P-C4' energy: -18.162 flat angles C4'-P-C4' energy: -19.508 flat angles P-C4'-P energy: -14.283 tors. eta vs tors. theta energy: -18.740 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: 4, replica: 8 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -172.121239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.121239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.121239 (E_RNA) where: Base-Base interactions energy: -88.065 where: short stacking energy: -57.837 Base-Backbone interact. energy: -0.160 local terms energy: -83.896200 where: bonds (distance) C4'-P energy: -18.930 bonds (distance) P-C4' energy: -20.437 flat angles C4'-P-C4' energy: -17.323 flat angles P-C4'-P energy: -12.671 tors. eta vs tors. theta energy: -14.535 Dist. restrs. and SS energy: -0.000 (S_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: 259 Temperature: 1.100000 Total energy: -183.868402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.868402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.868402 (E_RNA) where: Base-Base interactions energy: -97.620 where: short stacking energy: -63.867 Base-Backbone interact. energy: 0.144 local terms energy: -86.392799 where: bonds (distance) C4'-P energy: -18.054 bonds (distance) P-C4' energy: -24.068 flat angles C4'-P-C4' energy: -17.449 flat angles P-C4'-P energy: -11.786 tors. eta vs tors. theta energy: -15.035 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: 6, replica: 2 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -172.158761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.158761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.194401 (E_RNA) where: Base-Base interactions energy: -80.981 where: short stacking energy: -57.089 Base-Backbone interact. energy: 0.035 local terms energy: -91.248650 where: bonds (distance) C4'-P energy: -24.117 bonds (distance) P-C4' energy: -22.097 flat angles C4'-P-C4' energy: -21.141 flat angles P-C4'-P energy: -11.654 tors. eta vs tors. theta energy: -12.239 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: 259 Temperature: 1.200000 Total energy: -144.807571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.807571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.810001 (E_RNA) where: Base-Base interactions energy: -71.003 where: short stacking energy: -48.523 Base-Backbone interact. energy: -0.637 local terms energy: -73.169768 where: bonds (distance) C4'-P energy: -18.968 bonds (distance) P-C4' energy: -17.679 flat angles C4'-P-C4' energy: -17.116 flat angles P-C4'-P energy: -13.883 tors. eta vs tors. theta energy: -5.524 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: 6 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -156.135752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.135752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.212925 (E_RNA) where: Base-Base interactions energy: -86.816 where: short stacking energy: -52.284 Base-Backbone interact. energy: -0.179 local terms energy: -69.217491 where: bonds (distance) C4'-P energy: -18.290 bonds (distance) P-C4' energy: -16.013 flat angles C4'-P-C4' energy: -19.476 flat angles P-C4'-P energy: -3.029 tors. eta vs tors. theta energy: -12.409 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: 1 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -159.324701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.324701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.355921 (E_RNA) where: Base-Base interactions energy: -87.665 where: short stacking energy: -43.835 Base-Backbone interact. energy: -0.072 local terms energy: -71.618988 where: bonds (distance) C4'-P energy: -11.230 bonds (distance) P-C4' energy: -20.585 flat angles C4'-P-C4' energy: -18.210 flat angles P-C4'-P energy: -8.094 tors. eta vs tors. theta energy: -13.499 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: 9 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -144.462344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.462344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.511928 (E_RNA) where: Base-Base interactions energy: -75.414 where: short stacking energy: -37.972 Base-Backbone interact. energy: -0.440 local terms energy: -68.658479 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -13.048 flat angles C4'-P-C4' energy: -16.472 flat angles P-C4'-P energy: -10.366 tors. eta vs tors. theta energy: -7.717 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: 5 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -235.168757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.168757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.168757 (E_RNA) where: Base-Base interactions energy: -131.282 where: short stacking energy: -91.468 Base-Backbone interact. energy: 0.146 local terms energy: -104.033020 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -19.977 flat angles C4'-P-C4' energy: -24.117 flat angles P-C4'-P energy: -14.325 tors. eta vs tors. theta energy: -24.439 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -245.959741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.959741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.959741 (E_RNA) where: Base-Base interactions energy: -135.402 where: short stacking energy: -91.087 Base-Backbone interact. energy: -0.109 local terms energy: -110.448821 where: bonds (distance) C4'-P energy: -23.277 bonds (distance) P-C4' energy: -25.033 flat angles C4'-P-C4' energy: -23.068 flat angles P-C4'-P energy: -15.220 tors. eta vs tors. theta energy: -23.850 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: 3, replica: 10 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -204.312785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.312785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.312785 (E_RNA) where: Base-Base interactions energy: -108.901 where: short stacking energy: -58.588 Base-Backbone interact. energy: -0.152 local terms energy: -95.259822 where: bonds (distance) C4'-P energy: -19.100 bonds (distance) P-C4' energy: -19.637 flat angles C4'-P-C4' energy: -20.598 flat angles P-C4'-P energy: -15.886 tors. eta vs tors. theta energy: -20.038 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: 4, replica: 8 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -190.284371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.284371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.521242 (E_RNA) where: Base-Base interactions energy: -114.041 where: short stacking energy: -68.014 Base-Backbone interact. energy: -0.132 local terms energy: -76.347961 where: bonds (distance) C4'-P energy: -18.957 bonds (distance) P-C4' energy: -17.791 flat angles C4'-P-C4' energy: -14.109 flat angles P-C4'-P energy: -12.177 tors. eta vs tors. theta energy: -13.315 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: 5, replica: 2 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -195.628741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.628741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.628741 (E_RNA) where: Base-Base interactions energy: -108.645 where: short stacking energy: -64.415 Base-Backbone interact. energy: -0.201 local terms energy: -86.782231 where: bonds (distance) C4'-P energy: -14.922 bonds (distance) P-C4' energy: -22.436 flat angles C4'-P-C4' energy: -17.544 flat angles P-C4'-P energy: -11.782 tors. eta vs tors. theta energy: -20.098 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: 4 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -165.243255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.243255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.321110 (E_RNA) where: Base-Base interactions energy: -84.029 where: short stacking energy: -49.783 Base-Backbone interact. energy: -0.180 local terms energy: -81.112045 where: bonds (distance) C4'-P energy: -14.859 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -20.077 flat angles P-C4'-P energy: -12.577 tors. eta vs tors. theta energy: -10.496 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: 7, replica: 6 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -159.991626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.991626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.002505 (E_RNA) where: Base-Base interactions energy: -92.165 where: short stacking energy: -57.560 Base-Backbone interact. energy: -0.656 local terms energy: -67.181018 where: bonds (distance) C4'-P energy: -19.445 bonds (distance) P-C4' energy: -16.304 flat angles C4'-P-C4' energy: -9.164 flat angles P-C4'-P energy: -11.933 tors. eta vs tors. theta energy: -10.335 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: 260 Temperature: 1.250000 Total energy: -166.136913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.136913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.197372 (E_RNA) where: Base-Base interactions energy: -92.572 where: short stacking energy: -56.592 Base-Backbone interact. energy: 1.616 local terms energy: -75.241501 where: bonds (distance) C4'-P energy: -15.892 bonds (distance) P-C4' energy: -19.447 flat angles C4'-P-C4' energy: -17.407 flat angles P-C4'-P energy: -8.666 tors. eta vs tors. theta energy: -13.829 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: 260 Temperature: 1.300000 Total energy: -161.154446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.154446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.154446 (E_RNA) where: Base-Base interactions energy: -88.780 where: short stacking energy: -45.971 Base-Backbone interact. energy: -0.463 local terms energy: -71.910938 where: bonds (distance) C4'-P energy: -17.543 bonds (distance) P-C4' energy: -19.069 flat angles C4'-P-C4' energy: -14.051 flat angles P-C4'-P energy: -15.400 tors. eta vs tors. theta energy: -5.849 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -138.678000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.678000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.734267 (E_RNA) where: Base-Base interactions energy: -78.183 where: short stacking energy: -33.860 Base-Backbone interact. energy: -0.246 local terms energy: -60.304663 where: bonds (distance) C4'-P energy: -13.309 bonds (distance) P-C4' energy: -19.424 flat angles C4'-P-C4' energy: -19.850 flat angles P-C4'-P energy: -6.355 tors. eta vs tors. theta energy: -1.368 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: 5 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -237.250630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.250630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.250630 (E_RNA) where: Base-Base interactions energy: -136.988 where: short stacking energy: -92.833 Base-Backbone interact. energy: -0.009 local terms energy: -100.253888 where: bonds (distance) C4'-P energy: -18.872 bonds (distance) P-C4' energy: -23.086 flat angles C4'-P-C4' energy: -22.833 flat angles P-C4'-P energy: -12.536 tors. eta vs tors. theta energy: -22.927 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: 2, replica: 7 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -230.400034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.400034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.400034 (E_RNA) where: Base-Base interactions energy: -139.578 where: short stacking energy: -82.105 Base-Backbone interact. energy: 0.311 local terms energy: -91.132463 where: bonds (distance) C4'-P energy: -20.794 bonds (distance) P-C4' energy: -16.246 flat angles C4'-P-C4' energy: -22.808 flat angles P-C4'-P energy: -15.912 tors. eta vs tors. theta energy: -15.373 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: 10 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -229.161178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.161178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.191511 (E_RNA) where: Base-Base interactions energy: -129.954 where: short stacking energy: -82.755 Base-Backbone interact. energy: -0.002 local terms energy: -99.235229 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -17.847 flat angles C4'-P-C4' energy: -19.934 flat angles P-C4'-P energy: -14.120 tors. eta vs tors. theta energy: -24.362 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: 2 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -186.534840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.534840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.534840 (E_RNA) where: Base-Base interactions energy: -103.398 where: short stacking energy: -55.591 Base-Backbone interact. energy: -0.054 local terms energy: -83.083656 where: bonds (distance) C4'-P energy: -19.387 bonds (distance) P-C4' energy: -24.873 flat angles C4'-P-C4' energy: -16.550 flat angles P-C4'-P energy: -9.788 tors. eta vs tors. theta energy: -12.486 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: 5, replica: 8 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -181.262288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.262288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.423355 (E_RNA) where: Base-Base interactions energy: -96.214 where: short stacking energy: -59.879 Base-Backbone interact. energy: -0.354 local terms energy: -84.855553 where: bonds (distance) C4'-P energy: -19.100 bonds (distance) P-C4' energy: -25.501 flat angles C4'-P-C4' energy: -16.369 flat angles P-C4'-P energy: -13.583 tors. eta vs tors. theta energy: -10.303 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: 6, replica: 6 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -192.582748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.582748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.583622 (E_RNA) where: Base-Base interactions energy: -104.012 where: short stacking energy: -59.298 Base-Backbone interact. energy: 1.554 local terms energy: -90.126025 where: bonds (distance) C4'-P energy: -18.965 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -17.051 flat angles P-C4'-P energy: -10.465 tors. eta vs tors. theta energy: -19.094 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: 261 Temperature: 1.200000 Total energy: -154.940486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.940486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.977117 (E_RNA) where: Base-Base interactions energy: -82.725 where: short stacking energy: -50.165 Base-Backbone interact. energy: -0.070 local terms energy: -72.181647 where: bonds (distance) C4'-P energy: -14.765 bonds (distance) P-C4' energy: -21.475 flat angles C4'-P-C4' energy: -16.238 flat angles P-C4'-P energy: -11.270 tors. eta vs tors. theta energy: -8.434 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: 9 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -158.609419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.609419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.662674 (E_RNA) where: Base-Base interactions energy: -89.863 where: short stacking energy: -50.097 Base-Backbone interact. energy: -0.164 local terms energy: -68.635236 where: bonds (distance) C4'-P energy: -13.358 bonds (distance) P-C4' energy: -18.465 flat angles C4'-P-C4' energy: -16.604 flat angles P-C4'-P energy: -6.763 tors. eta vs tors. theta energy: -13.445 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: 3 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -133.055205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.055205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.055205 (E_RNA) where: Base-Base interactions energy: -65.929 where: short stacking energy: -38.793 Base-Backbone interact. energy: 0.036 local terms energy: -67.161879 where: bonds (distance) C4'-P energy: -12.278 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -17.223 flat angles P-C4'-P energy: -14.382 tors. eta vs tors. theta energy: 0.147 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: 261 Temperature: 1.350000 Total energy: -141.972390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.972390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.999614 (E_RNA) where: Base-Base interactions energy: -71.916 where: short stacking energy: -46.095 Base-Backbone interact. energy: -0.145 local terms energy: -69.938509 where: bonds (distance) C4'-P energy: -19.178 bonds (distance) P-C4' energy: -15.614 flat angles C4'-P-C4' energy: -22.826 flat angles P-C4'-P energy: -8.344 tors. eta vs tors. theta energy: -3.977 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: 262 Temperature: 0.900000 Total energy: -235.764157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.764157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.790132 (E_RNA) where: Base-Base interactions energy: -136.168 where: short stacking energy: -89.541 Base-Backbone interact. energy: -0.091 local terms energy: -99.531424 where: bonds (distance) C4'-P energy: -18.926 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -19.062 flat angles P-C4'-P energy: -11.765 tors. eta vs tors. theta energy: -24.538 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: 7 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -210.763678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.763678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.778679 (E_RNA) where: Base-Base interactions energy: -122.931 where: short stacking energy: -76.439 Base-Backbone interact. energy: -0.069 local terms energy: -87.778803 where: bonds (distance) C4'-P energy: -17.915 bonds (distance) P-C4' energy: -20.592 flat angles C4'-P-C4' energy: -19.677 flat angles P-C4'-P energy: -14.946 tors. eta vs tors. theta energy: -14.649 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: 10 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -214.419207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.419207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.419207 (E_RNA) where: Base-Base interactions energy: -113.201 where: short stacking energy: -70.783 Base-Backbone interact. energy: -0.157 local terms energy: -101.060852 where: bonds (distance) C4'-P energy: -21.688 bonds (distance) P-C4' energy: -21.524 flat angles C4'-P-C4' energy: -24.652 flat angles P-C4'-P energy: -14.746 tors. eta vs tors. theta energy: -18.452 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: 2 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -184.211210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.211210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.211210 (E_RNA) where: Base-Base interactions energy: -97.391 where: short stacking energy: -68.052 Base-Backbone interact. energy: -0.593 local terms energy: -86.226377 where: bonds (distance) C4'-P energy: -20.847 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -17.472 flat angles P-C4'-P energy: -10.197 tors. eta vs tors. theta energy: -13.098 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: 5, replica: 6 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -191.000722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.000722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.000722 (E_RNA) where: Base-Base interactions energy: -95.656 where: short stacking energy: -57.407 Base-Backbone interact. energy: -0.429 local terms energy: -94.914939 where: bonds (distance) C4'-P energy: -22.238 bonds (distance) P-C4' energy: -24.869 flat angles C4'-P-C4' energy: -18.809 flat angles P-C4'-P energy: -15.156 tors. eta vs tors. theta energy: -13.843 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: 6, replica: 8 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -164.616042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.616042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.620969 (E_RNA) where: Base-Base interactions energy: -75.906 where: short stacking energy: -40.376 Base-Backbone interact. energy: -0.251 local terms energy: -88.464395 where: bonds (distance) C4'-P energy: -21.506 bonds (distance) P-C4' energy: -22.186 flat angles C4'-P-C4' energy: -18.696 flat angles P-C4'-P energy: -18.641 tors. eta vs tors. theta energy: -7.436 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: 9 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -167.734401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.734401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.778855 (E_RNA) where: Base-Base interactions energy: -78.499 where: short stacking energy: -49.383 Base-Backbone interact. energy: -0.103 local terms energy: -89.177303 where: bonds (distance) C4'-P energy: -19.711 bonds (distance) P-C4' energy: -20.378 flat angles C4'-P-C4' energy: -24.862 flat angles P-C4'-P energy: -12.827 tors. eta vs tors. theta energy: -11.398 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: 4 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -138.728947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.728947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.824704 (E_RNA) where: Base-Base interactions energy: -70.356 where: short stacking energy: -37.711 Base-Backbone interact. energy: 0.963 local terms energy: -69.432140 where: bonds (distance) C4'-P energy: -15.774 bonds (distance) P-C4' energy: -23.007 flat angles C4'-P-C4' energy: -15.517 flat angles P-C4'-P energy: -12.451 tors. eta vs tors. theta energy: -2.683 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: 3 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -139.941894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.941894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.941894 (E_RNA) where: Base-Base interactions energy: -72.877 where: short stacking energy: -38.244 Base-Backbone interact. energy: -0.248 local terms energy: -66.816534 where: bonds (distance) C4'-P energy: -20.760 bonds (distance) P-C4' energy: -18.520 flat angles C4'-P-C4' energy: -15.212 flat angles P-C4'-P energy: -12.862 tors. eta vs tors. theta energy: 0.537 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: 10, replica: 1 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -154.476063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.476063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.483092 (E_RNA) where: Base-Base interactions energy: -90.783 where: short stacking energy: -50.368 Base-Backbone interact. energy: -0.158 local terms energy: -63.542295 where: bonds (distance) C4'-P energy: -19.894 bonds (distance) P-C4' energy: -16.511 flat angles C4'-P-C4' energy: -11.349 flat angles P-C4'-P energy: -9.487 tors. eta vs tors. theta energy: -6.301 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: 5 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -237.331585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.331585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.336519 (E_RNA) where: Base-Base interactions energy: -132.816 where: short stacking energy: -93.086 Base-Backbone interact. energy: 0.160 local terms energy: -104.680849 where: bonds (distance) C4'-P energy: -21.481 bonds (distance) P-C4' energy: -23.311 flat angles C4'-P-C4' energy: -16.450 flat angles P-C4'-P energy: -15.740 tors. eta vs tors. theta energy: -27.699 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: 263 Temperature: 0.950000 Total energy: -220.837354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.837354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.841513 (E_RNA) where: Base-Base interactions energy: -120.572 where: short stacking energy: -77.269 Base-Backbone interact. energy: -0.361 local terms energy: -99.908449 where: bonds (distance) C4'-P energy: -22.907 bonds (distance) P-C4' energy: -22.737 flat angles C4'-P-C4' energy: -24.364 flat angles P-C4'-P energy: -7.972 tors. eta vs tors. theta energy: -21.928 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: 263 Temperature: 1.000000 Total energy: -205.565914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.565914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.821825 (E_RNA) where: Base-Base interactions energy: -117.274 where: short stacking energy: -69.404 Base-Backbone interact. energy: -0.282 local terms energy: -88.265919 where: bonds (distance) C4'-P energy: -15.955 bonds (distance) P-C4' energy: -22.429 flat angles C4'-P-C4' energy: -20.997 flat angles P-C4'-P energy: -9.537 tors. eta vs tors. theta energy: -19.349 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: 4, replica: 6 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -197.598750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.598750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.637900 (E_RNA) where: Base-Base interactions energy: -109.491 where: short stacking energy: -65.234 Base-Backbone interact. energy: -0.339 local terms energy: -87.807720 where: bonds (distance) C4'-P energy: -19.461 bonds (distance) P-C4' energy: -19.735 flat angles C4'-P-C4' energy: -18.145 flat angles P-C4'-P energy: -13.399 tors. eta vs tors. theta energy: -17.068 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: 263 Temperature: 1.100000 Total energy: -175.439254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.439254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.439254 (E_RNA) where: Base-Base interactions energy: -93.936 where: short stacking energy: -54.724 Base-Backbone interact. energy: -0.108 local terms energy: -81.395986 where: bonds (distance) C4'-P energy: -16.733 bonds (distance) P-C4' energy: -21.998 flat angles C4'-P-C4' energy: -19.080 flat angles P-C4'-P energy: -11.495 tors. eta vs tors. theta energy: -12.091 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: 6, replica: 8 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -167.213397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.213397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.232740 (E_RNA) where: Base-Base interactions energy: -89.176 where: short stacking energy: -59.029 Base-Backbone interact. energy: 3.598 local terms energy: -81.654603 where: bonds (distance) C4'-P energy: -17.577 bonds (distance) P-C4' energy: -20.499 flat angles C4'-P-C4' energy: -16.296 flat angles P-C4'-P energy: -15.048 tors. eta vs tors. theta energy: -12.234 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: 9 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -171.127429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.127429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.127429 (E_RNA) where: Base-Base interactions energy: -86.339 where: short stacking energy: -45.550 Base-Backbone interact. energy: -0.301 local terms energy: -84.488013 where: bonds (distance) C4'-P energy: -18.544 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -19.161 flat angles P-C4'-P energy: -11.197 tors. eta vs tors. theta energy: -12.321 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: 8, replica: 4 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -152.441287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.441287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.647262 (E_RNA) where: Base-Base interactions energy: -80.134 where: short stacking energy: -49.230 Base-Backbone interact. energy: 0.407 local terms energy: -72.920281 where: bonds (distance) C4'-P energy: -18.572 bonds (distance) P-C4' energy: -19.550 flat angles C4'-P-C4' energy: -18.214 flat angles P-C4'-P energy: -12.192 tors. eta vs tors. theta energy: -4.393 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: 9, replica: 3 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -135.983379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.983379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.983619 (E_RNA) where: Base-Base interactions energy: -68.144 where: short stacking energy: -40.432 Base-Backbone interact. energy: -0.127 local terms energy: -67.712953 where: bonds (distance) C4'-P energy: -17.258 bonds (distance) P-C4' energy: -23.296 flat angles C4'-P-C4' energy: -13.300 flat angles P-C4'-P energy: -7.082 tors. eta vs tors. theta energy: -6.776 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: 1 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -146.897385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.897385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.897385 (E_RNA) where: Base-Base interactions energy: -82.994 where: short stacking energy: -41.330 Base-Backbone interact. energy: 1.175 local terms energy: -65.078664 where: bonds (distance) C4'-P energy: -19.381 bonds (distance) P-C4' energy: -17.375 flat angles C4'-P-C4' energy: -16.501 flat angles P-C4'-P energy: -10.763 tors. eta vs tors. theta energy: -1.059 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: 1, replica: 5 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -232.047771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.047771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.047771 (E_RNA) where: Base-Base interactions energy: -132.617 where: short stacking energy: -82.322 Base-Backbone interact. energy: -0.085 local terms energy: -99.345296 where: bonds (distance) C4'-P energy: -16.980 bonds (distance) P-C4' energy: -20.567 flat angles C4'-P-C4' energy: -20.622 flat angles P-C4'-P energy: -17.705 tors. eta vs tors. theta energy: -23.471 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: 2, replica: 10 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -203.504016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.504016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.504016 (E_RNA) where: Base-Base interactions energy: -113.628 where: short stacking energy: -71.220 Base-Backbone interact. energy: -0.037 local terms energy: -89.839341 where: bonds (distance) C4'-P energy: -15.909 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -20.062 flat angles P-C4'-P energy: -13.703 tors. eta vs tors. theta energy: -19.788 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: 3, replica: 7 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -209.092257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.092257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.128611 (E_RNA) where: Base-Base interactions energy: -113.609 where: short stacking energy: -72.248 Base-Backbone interact. energy: -0.791 local terms energy: -94.728126 where: bonds (distance) C4'-P energy: -19.822 bonds (distance) P-C4' energy: -22.272 flat angles C4'-P-C4' energy: -19.321 flat angles P-C4'-P energy: -13.408 tors. eta vs tors. theta energy: -19.905 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: 6 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -210.610675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.610675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.638536 (E_RNA) where: Base-Base interactions energy: -120.451 where: short stacking energy: -79.871 Base-Backbone interact. energy: -0.112 local terms energy: -90.076155 where: bonds (distance) C4'-P energy: -17.427 bonds (distance) P-C4' energy: -15.784 flat angles C4'-P-C4' energy: -22.827 flat angles P-C4'-P energy: -13.640 tors. eta vs tors. theta energy: -20.397 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: 264 Temperature: 1.100000 Total energy: -183.651787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.651787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.007426 (E_RNA) where: Base-Base interactions energy: -90.743 where: short stacking energy: -59.069 Base-Backbone interact. energy: -0.338 local terms energy: -92.926825 where: bonds (distance) C4'-P energy: -19.880 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -21.912 flat angles P-C4'-P energy: -12.985 tors. eta vs tors. theta energy: -15.158 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -176.036234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.036234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.180240 (E_RNA) where: Base-Base interactions energy: -98.060 where: short stacking energy: -59.411 Base-Backbone interact. energy: -0.181 local terms energy: -77.939004 where: bonds (distance) C4'-P energy: -6.870 bonds (distance) P-C4' energy: -18.967 flat angles C4'-P-C4' energy: -22.328 flat angles P-C4'-P energy: -16.977 tors. eta vs tors. theta energy: -12.796 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: 4 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -171.678606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.678606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.723094 (E_RNA) where: Base-Base interactions energy: -81.530 where: short stacking energy: -53.726 Base-Backbone interact. energy: 1.700 local terms energy: -91.893354 where: bonds (distance) C4'-P energy: -19.592 bonds (distance) P-C4' energy: -17.393 flat angles C4'-P-C4' energy: -23.606 flat angles P-C4'-P energy: -18.015 tors. eta vs tors. theta energy: -13.288 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: 264 Temperature: 1.250000 Total energy: -157.602972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.602972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.602972 (E_RNA) where: Base-Base interactions energy: -85.270 where: short stacking energy: -48.932 Base-Backbone interact. energy: -0.098 local terms energy: -72.235574 where: bonds (distance) C4'-P energy: -12.575 bonds (distance) P-C4' energy: -23.090 flat angles C4'-P-C4' energy: -18.761 flat angles P-C4'-P energy: -5.971 tors. eta vs tors. theta energy: -11.838 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: 9, replica: 1 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -155.004671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.004671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.004671 (E_RNA) where: Base-Base interactions energy: -89.936 where: short stacking energy: -48.995 Base-Backbone interact. energy: 0.218 local terms energy: -65.286733 where: bonds (distance) C4'-P energy: -14.311 bonds (distance) P-C4' energy: -17.869 flat angles C4'-P-C4' energy: -17.672 flat angles P-C4'-P energy: -6.161 tors. eta vs tors. theta energy: -9.274 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: 10, replica: 3 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -133.377943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.377943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.393454 (E_RNA) where: Base-Base interactions energy: -65.162 where: short stacking energy: -37.306 Base-Backbone interact. energy: -0.235 local terms energy: -67.996370 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -22.216 flat angles C4'-P-C4' energy: -11.571 flat angles P-C4'-P energy: -9.711 tors. eta vs tors. theta energy: -3.902 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: 265 Temperature: 0.900000 Total energy: -233.481410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.481410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.481410 (E_RNA) where: Base-Base interactions energy: -128.529 where: short stacking energy: -90.020 Base-Backbone interact. energy: -0.147 local terms energy: -104.805409 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -19.422 flat angles C4'-P-C4' energy: -23.832 flat angles P-C4'-P energy: -16.261 tors. eta vs tors. theta energy: -22.520 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: 2, replica: 10 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -227.209464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.209464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.222213 (E_RNA) where: Base-Base interactions energy: -121.339 where: short stacking energy: -81.459 Base-Backbone interact. energy: -0.011 local terms energy: -105.871795 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -20.410 flat angles P-C4'-P energy: -16.421 tors. eta vs tors. theta energy: -24.851 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: 265 Temperature: 1.000000 Total energy: -204.952057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.952057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.952057 (E_RNA) where: Base-Base interactions energy: -110.485 where: short stacking energy: -67.394 Base-Backbone interact. energy: -0.032 local terms energy: -94.434825 where: bonds (distance) C4'-P energy: -18.234 bonds (distance) P-C4' energy: -21.738 flat angles C4'-P-C4' energy: -23.327 flat angles P-C4'-P energy: -16.116 tors. eta vs tors. theta energy: -15.019 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: 6 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -194.577827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.577827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.582506 (E_RNA) where: Base-Base interactions energy: -109.777 where: short stacking energy: -62.942 Base-Backbone interact. energy: -0.113 local terms energy: -84.692830 where: bonds (distance) C4'-P energy: -17.764 bonds (distance) P-C4' energy: -25.181 flat angles C4'-P-C4' energy: -15.870 flat angles P-C4'-P energy: -10.176 tors. eta vs tors. theta energy: -15.702 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: 265 Temperature: 1.100000 Total energy: -174.198853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.198853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.198853 (E_RNA) where: Base-Base interactions energy: -87.982 where: short stacking energy: -59.014 Base-Backbone interact. energy: -0.111 local terms energy: -86.106495 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -19.254 flat angles C4'-P-C4' energy: -17.352 flat angles P-C4'-P energy: -16.069 tors. eta vs tors. theta energy: -11.855 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: 6, replica: 4 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -176.599641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.599641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.599641 (E_RNA) where: Base-Base interactions energy: -88.564 where: short stacking energy: -62.187 Base-Backbone interact. energy: -0.149 local terms energy: -87.885986 where: bonds (distance) C4'-P energy: -15.214 bonds (distance) P-C4' energy: -20.768 flat angles C4'-P-C4' energy: -19.283 flat angles P-C4'-P energy: -14.670 tors. eta vs tors. theta energy: -17.951 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: 7, replica: 2 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -159.545059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.545059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.545059 (E_RNA) where: Base-Base interactions energy: -78.476 where: short stacking energy: -46.748 Base-Backbone interact. energy: -0.737 local terms energy: -80.332054 where: bonds (distance) C4'-P energy: -15.565 bonds (distance) P-C4' energy: -20.617 flat angles C4'-P-C4' energy: -21.470 flat angles P-C4'-P energy: -11.819 tors. eta vs tors. theta energy: -10.862 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: 8, replica: 1 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -142.623127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.623127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.665472 (E_RNA) where: Base-Base interactions energy: -69.657 where: short stacking energy: -41.463 Base-Backbone interact. energy: 1.505 local terms energy: -74.513411 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -20.048 flat angles C4'-P-C4' energy: -17.070 flat angles P-C4'-P energy: -12.456 tors. eta vs tors. theta energy: -2.737 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: 9, replica: 9 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -146.432777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.432777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.512076 (E_RNA) where: Base-Base interactions energy: -71.217 where: short stacking energy: -41.024 Base-Backbone interact. energy: -0.334 local terms energy: -74.961199 where: bonds (distance) C4'-P energy: -19.722 bonds (distance) P-C4' energy: -20.646 flat angles C4'-P-C4' energy: -19.606 flat angles P-C4'-P energy: -11.255 tors. eta vs tors. theta energy: -3.732 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: 3 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -127.191204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.191204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.443924 (E_RNA) where: Base-Base interactions energy: -63.071 where: short stacking energy: -35.034 Base-Backbone interact. energy: -0.205 local terms energy: -64.167648 where: bonds (distance) C4'-P energy: -19.100 bonds (distance) P-C4' energy: -16.589 flat angles C4'-P-C4' energy: -13.675 flat angles P-C4'-P energy: -12.305 tors. eta vs tors. theta energy: -2.498 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: 1, replica: 5 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -217.778320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.778320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.827560 (E_RNA) where: Base-Base interactions energy: -123.374 where: short stacking energy: -75.680 Base-Backbone interact. energy: -0.132 local terms energy: -94.321298 where: bonds (distance) C4'-P energy: -22.702 bonds (distance) P-C4' energy: -20.288 flat angles C4'-P-C4' energy: -18.385 flat angles P-C4'-P energy: -14.636 tors. eta vs tors. theta energy: -18.310 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: 10 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -211.248187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.248187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.271829 (E_RNA) where: Base-Base interactions energy: -117.760 where: short stacking energy: -81.154 Base-Backbone interact. energy: -0.021 local terms energy: -93.490565 where: bonds (distance) C4'-P energy: -18.335 bonds (distance) P-C4' energy: -20.914 flat angles C4'-P-C4' energy: -18.350 flat angles P-C4'-P energy: -15.651 tors. eta vs tors. theta energy: -20.241 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: 7 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -214.626642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.626642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.626642 (E_RNA) where: Base-Base interactions energy: -120.774 where: short stacking energy: -70.330 Base-Backbone interact. energy: -0.141 local terms energy: -93.711788 where: bonds (distance) C4'-P energy: -21.290 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -19.455 flat angles P-C4'-P energy: -12.386 tors. eta vs tors. theta energy: -21.035 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: 6 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -198.123066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.123066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.123066 (E_RNA) where: Base-Base interactions energy: -107.400 where: short stacking energy: -69.568 Base-Backbone interact. energy: -0.354 local terms energy: -90.369228 where: bonds (distance) C4'-P energy: -22.093 bonds (distance) P-C4' energy: -21.845 flat angles C4'-P-C4' energy: -17.729 flat angles P-C4'-P energy: -13.441 tors. eta vs tors. theta energy: -15.261 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: 4 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -185.868985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.868985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.870943 (E_RNA) where: Base-Base interactions energy: -114.130 where: short stacking energy: -66.207 Base-Backbone interact. energy: -0.293 local terms energy: -71.448152 where: bonds (distance) C4'-P energy: -16.302 bonds (distance) P-C4' energy: -15.825 flat angles C4'-P-C4' energy: -20.619 flat angles P-C4'-P energy: -10.918 tors. eta vs tors. theta energy: -7.785 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: 266 Temperature: 1.150000 Total energy: -175.917860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.917860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.038495 (E_RNA) where: Base-Base interactions energy: -103.430 where: short stacking energy: -60.156 Base-Backbone interact. energy: -0.051 local terms energy: -72.557239 where: bonds (distance) C4'-P energy: -14.752 bonds (distance) P-C4' energy: -17.002 flat angles C4'-P-C4' energy: -18.740 flat angles P-C4'-P energy: -12.143 tors. eta vs tors. theta energy: -9.920 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: 7, replica: 1 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -161.079267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.079267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.079267 (E_RNA) where: Base-Base interactions energy: -85.313 where: short stacking energy: -46.379 Base-Backbone interact. energy: -0.170 local terms energy: -75.596193 where: bonds (distance) C4'-P energy: -15.753 bonds (distance) P-C4' energy: -17.444 flat angles C4'-P-C4' energy: -16.643 flat angles P-C4'-P energy: -16.629 tors. eta vs tors. theta energy: -9.127 Dist. restrs. and SS energy: 0.000 (S_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: 266 Temperature: 1.250000 Total energy: -157.199812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.199812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.248383 (E_RNA) where: Base-Base interactions energy: -87.017 where: short stacking energy: -58.232 Base-Backbone interact. energy: -0.316 local terms energy: -69.916093 where: bonds (distance) C4'-P energy: -11.498 bonds (distance) P-C4' energy: -21.311 flat angles C4'-P-C4' energy: -18.955 flat angles P-C4'-P energy: -6.010 tors. eta vs tors. theta energy: -12.142 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: 3 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -138.249842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.249842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.672258 (E_RNA) where: Base-Base interactions energy: -66.678 where: short stacking energy: -31.271 Base-Backbone interact. energy: 2.115 local terms energy: -74.109118 where: bonds (distance) C4'-P energy: -19.690 bonds (distance) P-C4' energy: -19.762 flat angles C4'-P-C4' energy: -19.467 flat angles P-C4'-P energy: -13.003 tors. eta vs tors. theta energy: -2.187 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: 10, replica: 9 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -152.388745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.388745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.388745 (E_RNA) where: Base-Base interactions energy: -85.458 where: short stacking energy: -41.941 Base-Backbone interact. energy: -0.429 local terms energy: -66.501634 where: bonds (distance) C4'-P energy: -13.772 bonds (distance) P-C4' energy: -11.167 flat angles C4'-P-C4' energy: -21.384 flat angles P-C4'-P energy: -11.926 tors. eta vs tors. theta energy: -8.253 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: 1, replica: 5 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -225.702581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.702581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.735952 (E_RNA) where: Base-Base interactions energy: -128.236 where: short stacking energy: -80.712 Base-Backbone interact. energy: -0.066 local terms energy: -97.434707 where: bonds (distance) C4'-P energy: -21.908 bonds (distance) P-C4' energy: -18.827 flat angles C4'-P-C4' energy: -21.811 flat angles P-C4'-P energy: -14.535 tors. eta vs tors. theta energy: -20.354 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: 267 Temperature: 0.950000 Total energy: -242.274084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.274084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.335635 (E_RNA) where: Base-Base interactions energy: -138.560 where: short stacking energy: -91.054 Base-Backbone interact. energy: 0.063 local terms energy: -103.838586 where: bonds (distance) C4'-P energy: -20.755 bonds (distance) P-C4' energy: -21.005 flat angles C4'-P-C4' energy: -21.675 flat angles P-C4'-P energy: -17.006 tors. eta vs tors. theta energy: -23.398 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: 267 Temperature: 1.000000 Total energy: -213.295864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.295864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.295864 (E_RNA) where: Base-Base interactions energy: -115.796 where: short stacking energy: -79.532 Base-Backbone interact. energy: 0.507 local terms energy: -98.006585 where: bonds (distance) C4'-P energy: -17.913 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -20.985 flat angles P-C4'-P energy: -16.211 tors. eta vs tors. theta energy: -19.132 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: 4, replica: 6 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -186.221820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.221820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.232969 (E_RNA) where: Base-Base interactions energy: -99.869 where: short stacking energy: -55.125 Base-Backbone interact. energy: -0.352 local terms energy: -86.011948 where: bonds (distance) C4'-P energy: -20.078 bonds (distance) P-C4' energy: -23.064 flat angles C4'-P-C4' energy: -18.370 flat angles P-C4'-P energy: -11.714 tors. eta vs tors. theta energy: -12.786 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: 4 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -179.422787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.422787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.560773 (E_RNA) where: Base-Base interactions energy: -95.219 where: short stacking energy: -59.217 Base-Backbone interact. energy: -0.103 local terms energy: -84.237872 where: bonds (distance) C4'-P energy: -20.160 bonds (distance) P-C4' energy: -19.747 flat angles C4'-P-C4' energy: -22.726 flat angles P-C4'-P energy: -10.534 tors. eta vs tors. theta energy: -11.070 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: 6, replica: 1 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -160.083678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.083678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.083678 (E_RNA) where: Base-Base interactions energy: -93.425 where: short stacking energy: -54.146 Base-Backbone interact. energy: -0.067 local terms energy: -66.591138 where: bonds (distance) C4'-P energy: -18.193 bonds (distance) P-C4' energy: -22.599 flat angles C4'-P-C4' energy: -9.039 flat angles P-C4'-P energy: -6.899 tors. eta vs tors. theta energy: -9.861 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: 7, replica: 8 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -157.631517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.631517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.645859 (E_RNA) where: Base-Base interactions energy: -82.434 where: short stacking energy: -40.802 Base-Backbone interact. energy: -0.315 local terms energy: -74.895920 where: bonds (distance) C4'-P energy: -13.028 bonds (distance) P-C4' energy: -18.508 flat angles C4'-P-C4' energy: -22.542 flat angles P-C4'-P energy: -14.183 tors. eta vs tors. theta energy: -6.636 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: 2 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -159.712979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.712979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.853836 (E_RNA) where: Base-Base interactions energy: -89.271 where: short stacking energy: -51.472 Base-Backbone interact. energy: -0.317 local terms energy: -70.265410 where: bonds (distance) C4'-P energy: -15.391 bonds (distance) P-C4' energy: -8.318 flat angles C4'-P-C4' energy: -17.485 flat angles P-C4'-P energy: -16.298 tors. eta vs tors. theta energy: -12.774 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: 267 Temperature: 1.300000 Total energy: -153.903878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.903878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.975064 (E_RNA) where: Base-Base interactions energy: -73.803 where: short stacking energy: -44.802 Base-Backbone interact. energy: 2.145 local terms energy: -82.317387 where: bonds (distance) C4'-P energy: -20.154 bonds (distance) P-C4' energy: -21.085 flat angles C4'-P-C4' energy: -15.685 flat angles P-C4'-P energy: -12.434 tors. eta vs tors. theta energy: -12.961 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: 9 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -139.432728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.432728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.545484 (E_RNA) where: Base-Base interactions energy: -75.370 where: short stacking energy: -39.024 Base-Backbone interact. energy: -0.037 local terms energy: -64.139285 where: bonds (distance) C4'-P energy: -20.578 bonds (distance) P-C4' energy: -17.027 flat angles C4'-P-C4' energy: -15.373 flat angles P-C4'-P energy: -7.671 tors. eta vs tors. theta energy: -3.490 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: 7 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -243.677076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.677076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.746358 (E_RNA) where: Base-Base interactions energy: -136.672 where: short stacking energy: -92.520 Base-Backbone interact. energy: -0.081 local terms energy: -106.993207 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -20.667 flat angles C4'-P-C4' energy: -21.259 flat angles P-C4'-P energy: -14.963 tors. eta vs tors. theta energy: -26.349 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: 2, replica: 5 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -222.409119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.409119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.409119 (E_RNA) where: Base-Base interactions energy: -129.508 where: short stacking energy: -72.682 Base-Backbone interact. energy: -0.975 local terms energy: -91.926073 where: bonds (distance) C4'-P energy: -17.743 bonds (distance) P-C4' energy: -21.284 flat angles C4'-P-C4' energy: -21.023 flat angles P-C4'-P energy: -16.676 tors. eta vs tors. theta energy: -15.201 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: 3, replica: 6 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -204.322624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.322624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.322624 (E_RNA) where: Base-Base interactions energy: -113.052 where: short stacking energy: -75.822 Base-Backbone interact. energy: 0.184 local terms energy: -91.454791 where: bonds (distance) C4'-P energy: -16.218 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -21.670 flat angles P-C4'-P energy: -10.125 tors. eta vs tors. theta energy: -20.258 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: 268 Temperature: 1.050000 Total energy: -203.418166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.418166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.418166 (E_RNA) where: Base-Base interactions energy: -109.829 where: short stacking energy: -68.951 Base-Backbone interact. energy: -0.120 local terms energy: -93.468925 where: bonds (distance) C4'-P energy: -19.587 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -20.561 flat angles P-C4'-P energy: -15.893 tors. eta vs tors. theta energy: -14.672 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: 5, replica: 4 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -183.127327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.127327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.235166 (E_RNA) where: Base-Base interactions energy: -105.459 where: short stacking energy: -62.369 Base-Backbone interact. energy: 0.182 local terms energy: -77.957568 where: bonds (distance) C4'-P energy: -20.132 bonds (distance) P-C4' energy: -19.528 flat angles C4'-P-C4' energy: -17.811 flat angles P-C4'-P energy: -8.667 tors. eta vs tors. theta energy: -11.821 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: 6, replica: 1 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -172.986879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.986879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.502640 (E_RNA) where: Base-Base interactions energy: -94.024 where: short stacking energy: -61.583 Base-Backbone interact. energy: 3.527 local terms energy: -83.006152 where: bonds (distance) C4'-P energy: -18.712 bonds (distance) P-C4' energy: -19.006 flat angles C4'-P-C4' energy: -22.446 flat angles P-C4'-P energy: -12.101 tors. eta vs tors. theta energy: -10.741 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -166.264937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.264937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.264937 (E_RNA) where: Base-Base interactions energy: -80.915 where: short stacking energy: -58.097 Base-Backbone interact. energy: -0.026 local terms energy: -85.324397 where: bonds (distance) C4'-P energy: -17.688 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -19.559 flat angles P-C4'-P energy: -13.612 tors. eta vs tors. theta energy: -9.927 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: 8, replica: 8 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -152.129403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.129403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.594695 (E_RNA) where: Base-Base interactions energy: -83.344 where: short stacking energy: -50.661 Base-Backbone interact. energy: 1.176 local terms energy: -70.426827 where: bonds (distance) C4'-P energy: -16.305 bonds (distance) P-C4' energy: -18.851 flat angles C4'-P-C4' energy: -17.983 flat angles P-C4'-P energy: -7.596 tors. eta vs tors. theta energy: -9.692 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -142.960909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.960909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.504548 (E_RNA) where: Base-Base interactions energy: -82.812 where: short stacking energy: -37.427 Base-Backbone interact. energy: -0.325 local terms energy: -60.367890 where: bonds (distance) C4'-P energy: -13.672 bonds (distance) P-C4' energy: -17.099 flat angles C4'-P-C4' energy: -19.955 flat angles P-C4'-P energy: -6.624 tors. eta vs tors. theta energy: -3.017 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -144.254962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.254962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.254962 (E_RNA) where: Base-Base interactions energy: -78.795 where: short stacking energy: -48.540 Base-Backbone interact. energy: -0.553 local terms energy: -64.906899 where: bonds (distance) C4'-P energy: -21.406 bonds (distance) P-C4' energy: -11.602 flat angles C4'-P-C4' energy: -15.303 flat angles P-C4'-P energy: -8.839 tors. eta vs tors. theta energy: -7.756 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: 7 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -249.103668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.103668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.145279 (E_RNA) where: Base-Base interactions energy: -144.937 where: short stacking energy: -99.686 Base-Backbone interact. energy: 0.505 local terms energy: -104.713275 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -20.202 flat angles C4'-P-C4' energy: -20.100 flat angles P-C4'-P energy: -18.780 tors. eta vs tors. theta energy: -25.293 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: 269 Temperature: 0.950000 Total energy: -228.326069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.326069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.335592 (E_RNA) where: Base-Base interactions energy: -124.667 where: short stacking energy: -83.415 Base-Backbone interact. energy: -0.010 local terms energy: -103.659032 where: bonds (distance) C4'-P energy: -22.669 bonds (distance) P-C4' energy: -23.806 flat angles C4'-P-C4' energy: -20.825 flat angles P-C4'-P energy: -12.842 tors. eta vs tors. theta energy: -23.517 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: 269 Temperature: 1.000000 Total energy: -230.828060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.828060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.915355 (E_RNA) where: Base-Base interactions energy: -132.247 where: short stacking energy: -79.427 Base-Backbone interact. energy: -0.474 local terms energy: -98.194020 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -19.256 flat angles C4'-P-C4' energy: -22.724 flat angles P-C4'-P energy: -15.358 tors. eta vs tors. theta energy: -17.126 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: 4, replica: 10 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -198.346494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.346494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.395713 (E_RNA) where: Base-Base interactions energy: -110.887 where: short stacking energy: -59.730 Base-Backbone interact. energy: 1.463 local terms energy: -88.972025 where: bonds (distance) C4'-P energy: -18.674 bonds (distance) P-C4' energy: -19.266 flat angles C4'-P-C4' energy: -20.197 flat angles P-C4'-P energy: -16.194 tors. eta vs tors. theta energy: -14.641 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: 269 Temperature: 1.100000 Total energy: -184.463554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.463554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.463554 (E_RNA) where: Base-Base interactions energy: -99.569 where: short stacking energy: -64.787 Base-Backbone interact. energy: -0.138 local terms energy: -84.757104 where: bonds (distance) C4'-P energy: -21.352 bonds (distance) P-C4' energy: -15.725 flat angles C4'-P-C4' energy: -18.467 flat angles P-C4'-P energy: -17.061 tors. eta vs tors. theta energy: -12.151 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: 1 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -175.816636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.816636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.816636 (E_RNA) where: Base-Base interactions energy: -91.838 where: short stacking energy: -61.601 Base-Backbone interact. energy: -0.291 local terms energy: -83.687328 where: bonds (distance) C4'-P energy: -19.971 bonds (distance) P-C4' energy: -20.925 flat angles C4'-P-C4' energy: -20.516 flat angles P-C4'-P energy: -7.406 tors. eta vs tors. theta energy: -14.870 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: 7, replica: 2 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -168.859922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.859922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.859922 (E_RNA) where: Base-Base interactions energy: -90.785 where: short stacking energy: -60.207 Base-Backbone interact. energy: -0.012 local terms energy: -78.062925 where: bonds (distance) C4'-P energy: -20.375 bonds (distance) P-C4' energy: -22.522 flat angles C4'-P-C4' energy: -17.193 flat angles P-C4'-P energy: -6.580 tors. eta vs tors. theta energy: -11.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -141.946712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.946712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.056202 (E_RNA) where: Base-Base interactions energy: -66.951 where: short stacking energy: -38.686 Base-Backbone interact. energy: -0.206 local terms energy: -74.899061 where: bonds (distance) C4'-P energy: -19.698 bonds (distance) P-C4' energy: -19.196 flat angles C4'-P-C4' energy: -18.936 flat angles P-C4'-P energy: -16.796 tors. eta vs tors. theta energy: -0.272 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: 9, replica: 3 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -143.461141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.461141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.658278 (E_RNA) where: Base-Base interactions energy: -72.651 where: short stacking energy: -46.339 Base-Backbone interact. energy: -0.053 local terms energy: -70.954234 where: bonds (distance) C4'-P energy: -16.121 bonds (distance) P-C4' energy: -19.246 flat angles C4'-P-C4' energy: -20.471 flat angles P-C4'-P energy: -10.238 tors. eta vs tors. theta energy: -4.879 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: 9 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -134.742324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.742324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.742324 (E_RNA) where: Base-Base interactions energy: -67.607 where: short stacking energy: -36.176 Base-Backbone interact. energy: 2.091 local terms energy: -69.226125 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -20.072 flat angles C4'-P-C4' energy: -12.389 flat angles P-C4'-P energy: -13.978 tors. eta vs tors. theta energy: -1.500 Dist. restrs. and SS energy: -0.000 (S_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: -248.378109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.378109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.378109 (E_RNA) where: Base-Base interactions energy: -150.575 where: short stacking energy: -105.765 Base-Backbone interact. energy: -0.053 local terms energy: -97.750163 where: bonds (distance) C4'-P energy: -16.860 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -22.285 flat angles P-C4'-P energy: -13.638 tors. eta vs tors. theta energy: -23.024 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: 2, replica: 6 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -249.636273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.636273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.636273 (E_RNA) where: Base-Base interactions energy: -143.633 where: short stacking energy: -94.109 Base-Backbone interact. energy: -0.042 local terms energy: -105.961760 where: bonds (distance) C4'-P energy: -18.509 bonds (distance) P-C4' energy: -17.779 flat angles C4'-P-C4' energy: -22.048 flat angles P-C4'-P energy: -16.168 tors. eta vs tors. theta energy: -31.458 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: 3, replica: 10 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -199.266006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.266006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.266006 (E_RNA) where: Base-Base interactions energy: -113.484 where: short stacking energy: -67.730 Base-Backbone interact. energy: -0.103 local terms energy: -85.679210 where: bonds (distance) C4'-P energy: -22.698 bonds (distance) P-C4' energy: -18.266 flat angles C4'-P-C4' energy: -21.564 flat angles P-C4'-P energy: -13.460 tors. eta vs tors. theta energy: -9.691 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -184.777579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.777579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.777579 (E_RNA) where: Base-Base interactions energy: -97.553 where: short stacking energy: -62.840 Base-Backbone interact. energy: -0.146 local terms energy: -87.078059 where: bonds (distance) C4'-P energy: -17.978 bonds (distance) P-C4' energy: -19.379 flat angles C4'-P-C4' energy: -20.821 flat angles P-C4'-P energy: -14.718 tors. eta vs tors. theta energy: -14.182 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: 5, replica: 4 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -187.128981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.128981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.199529 (E_RNA) where: Base-Base interactions energy: -110.565 where: short stacking energy: -67.512 Base-Backbone interact. energy: -0.259 local terms energy: -76.375735 where: bonds (distance) C4'-P energy: -15.274 bonds (distance) P-C4' energy: -13.977 flat angles C4'-P-C4' energy: -19.851 flat angles P-C4'-P energy: -11.144 tors. eta vs tors. theta energy: -16.130 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: 6, replica: 1 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -156.647272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.647272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.647272 (E_RNA) where: Base-Base interactions energy: -80.021 where: short stacking energy: -52.642 Base-Backbone interact. energy: -0.025 local terms energy: -76.601926 where: bonds (distance) C4'-P energy: -19.829 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -17.507 flat angles P-C4'-P energy: -7.874 tors. eta vs tors. theta energy: -8.968 Dist. restrs. and SS energy: 0.000 (S_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: 270 Temperature: 1.200000 Total energy: -150.865969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.865969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.886226 (E_RNA) where: Base-Base interactions energy: -83.194 where: short stacking energy: -55.039 Base-Backbone interact. energy: -0.246 local terms energy: -67.446487 where: bonds (distance) C4'-P energy: -12.883 bonds (distance) P-C4' energy: -15.897 flat angles C4'-P-C4' energy: -17.264 flat angles P-C4'-P energy: -11.540 tors. eta vs tors. theta energy: -9.863 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: 8, replica: 2 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -161.008107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.008107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.008107 (E_RNA) where: Base-Base interactions energy: -83.310 where: short stacking energy: -50.515 Base-Backbone interact. energy: -0.372 local terms energy: -77.326269 where: bonds (distance) C4'-P energy: -14.680 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -15.021 flat angles P-C4'-P energy: -12.706 tors. eta vs tors. theta energy: -11.390 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: 9, replica: 9 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -151.622286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.622286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.647634 (E_RNA) where: Base-Base interactions energy: -85.985 where: short stacking energy: -56.410 Base-Backbone interact. energy: -0.170 local terms energy: -65.493219 where: bonds (distance) C4'-P energy: -17.663 bonds (distance) P-C4' energy: -17.269 flat angles C4'-P-C4' energy: -9.494 flat angles P-C4'-P energy: -12.928 tors. eta vs tors. theta energy: -8.140 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: 3 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -148.642737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.642737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.713634 (E_RNA) where: Base-Base interactions energy: -75.197 where: short stacking energy: -38.475 Base-Backbone interact. energy: -0.138 local terms energy: -73.378547 where: bonds (distance) C4'-P energy: -15.961 bonds (distance) P-C4' energy: -22.737 flat angles C4'-P-C4' energy: -14.139 flat angles P-C4'-P energy: -14.384 tors. eta vs tors. theta energy: -6.158 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: 271 Temperature: 0.900000 Total energy: -224.667467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.667467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.667467 (E_RNA) where: Base-Base interactions energy: -126.967 where: short stacking energy: -82.520 Base-Backbone interact. energy: -0.339 local terms energy: -97.361661 where: bonds (distance) C4'-P energy: -20.458 bonds (distance) P-C4' energy: -21.207 flat angles C4'-P-C4' energy: -22.571 flat angles P-C4'-P energy: -12.572 tors. eta vs tors. theta energy: -20.554 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: 6 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -236.058286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.058286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.074507 (E_RNA) where: Base-Base interactions energy: -128.023 where: short stacking energy: -83.391 Base-Backbone interact. energy: -0.071 local terms energy: -107.980424 where: bonds (distance) C4'-P energy: -22.817 bonds (distance) P-C4' energy: -24.118 flat angles C4'-P-C4' energy: -21.513 flat angles P-C4'-P energy: -16.804 tors. eta vs tors. theta energy: -22.728 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: 10 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -201.702598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.702598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.723459 (E_RNA) where: Base-Base interactions energy: -113.675 where: short stacking energy: -71.436 Base-Backbone interact. energy: -0.062 local terms energy: -87.985958 where: bonds (distance) C4'-P energy: -18.367 bonds (distance) P-C4' energy: -20.744 flat angles C4'-P-C4' energy: -21.091 flat angles P-C4'-P energy: -16.125 tors. eta vs tors. theta energy: -11.658 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: 4 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -188.284992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.284992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.338507 (E_RNA) where: Base-Base interactions energy: -96.448 where: short stacking energy: -60.530 Base-Backbone interact. energy: -0.118 local terms energy: -91.772085 where: bonds (distance) C4'-P energy: -17.996 bonds (distance) P-C4' energy: -20.085 flat angles C4'-P-C4' energy: -24.130 flat angles P-C4'-P energy: -17.044 tors. eta vs tors. theta energy: -12.518 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: 5 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -199.366207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.366207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.371003 (E_RNA) where: Base-Base interactions energy: -115.128 where: short stacking energy: -65.157 Base-Backbone interact. energy: -0.020 local terms energy: -84.222876 where: bonds (distance) C4'-P energy: -18.648 bonds (distance) P-C4' energy: -19.474 flat angles C4'-P-C4' energy: -19.276 flat angles P-C4'-P energy: -13.565 tors. eta vs tors. theta energy: -13.259 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: 8 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -179.259343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.259343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.259343 (E_RNA) where: Base-Base interactions energy: -87.813 where: short stacking energy: -61.831 Base-Backbone interact. energy: -0.064 local terms energy: -91.382091 where: bonds (distance) C4'-P energy: -19.755 bonds (distance) P-C4' energy: -20.000 flat angles C4'-P-C4' energy: -19.151 flat angles P-C4'-P energy: -16.577 tors. eta vs tors. theta energy: -15.899 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: 1 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -159.645942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.645942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.664009 (E_RNA) where: Base-Base interactions energy: -79.264 where: short stacking energy: -52.282 Base-Backbone interact. energy: -0.116 local terms energy: -80.283625 where: bonds (distance) C4'-P energy: -14.690 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -21.458 flat angles P-C4'-P energy: -11.433 tors. eta vs tors. theta energy: -10.320 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: 271 Temperature: 1.250000 Total energy: -159.801838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.801838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.895515 (E_RNA) where: Base-Base interactions energy: -85.424 where: short stacking energy: -51.652 Base-Backbone interact. energy: 2.853 local terms energy: -77.325268 where: bonds (distance) C4'-P energy: -21.228 bonds (distance) P-C4' energy: -19.072 flat angles C4'-P-C4' energy: -15.484 flat angles P-C4'-P energy: -13.508 tors. eta vs tors. theta energy: -8.034 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: 2 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -163.553215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.553215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.673285 (E_RNA) where: Base-Base interactions energy: -98.329 where: short stacking energy: -57.695 Base-Backbone interact. energy: 0.077 local terms energy: -65.421710 where: bonds (distance) C4'-P energy: -14.967 bonds (distance) P-C4' energy: -17.874 flat angles C4'-P-C4' energy: -12.190 flat angles P-C4'-P energy: -10.087 tors. eta vs tors. theta energy: -10.304 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: 3 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -154.364073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.364073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.394765 (E_RNA) where: Base-Base interactions energy: -86.423 where: short stacking energy: -52.915 Base-Backbone interact. energy: -0.467 local terms energy: -67.504754 where: bonds (distance) C4'-P energy: -14.689 bonds (distance) P-C4' energy: -13.953 flat angles C4'-P-C4' energy: -20.599 flat angles P-C4'-P energy: -15.689 tors. eta vs tors. theta energy: -2.575 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: 272 Temperature: 0.900000 Total energy: -230.661588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.661588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.661588 (E_RNA) where: Base-Base interactions energy: -130.903 where: short stacking energy: -83.789 Base-Backbone interact. energy: -0.157 local terms energy: -99.602077 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -20.207 flat angles C4'-P-C4' energy: -25.056 flat angles P-C4'-P energy: -14.914 tors. eta vs tors. theta energy: -18.411 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: 2, replica: 6 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -221.765811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.765811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.886474 (E_RNA) where: Base-Base interactions energy: -120.092 where: short stacking energy: -71.095 Base-Backbone interact. energy: -0.068 local terms energy: -101.726195 where: bonds (distance) C4'-P energy: -20.057 bonds (distance) P-C4' energy: -22.502 flat angles C4'-P-C4' energy: -21.721 flat angles P-C4'-P energy: -15.758 tors. eta vs tors. theta energy: -21.688 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: 10 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -225.718902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.718902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.908491 (E_RNA) where: Base-Base interactions energy: -128.689 where: short stacking energy: -85.626 Base-Backbone interact. energy: -0.019 local terms energy: -97.200045 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -17.203 flat angles C4'-P-C4' energy: -16.617 flat angles P-C4'-P energy: -14.482 tors. eta vs tors. theta energy: -26.581 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: 4, replica: 4 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -202.976596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.976596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.060519 (E_RNA) where: Base-Base interactions energy: -109.298 where: short stacking energy: -68.735 Base-Backbone interact. energy: -0.158 local terms energy: -93.605201 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -17.063 flat angles C4'-P-C4' energy: -21.588 flat angles P-C4'-P energy: -15.851 tors. eta vs tors. theta energy: -17.171 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: 5, replica: 8 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -171.191241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.191241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.352562 (E_RNA) where: Base-Base interactions energy: -86.244 where: short stacking energy: -49.829 Base-Backbone interact. energy: -0.230 local terms energy: -84.878745 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -21.347 flat angles C4'-P-C4' energy: -19.748 flat angles P-C4'-P energy: -10.645 tors. eta vs tors. theta energy: -10.880 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: 6, replica: 5 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -186.055331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.055331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.055331 (E_RNA) where: Base-Base interactions energy: -103.663 where: short stacking energy: -53.519 Base-Backbone interact. energy: -0.118 local terms energy: -82.274238 where: bonds (distance) C4'-P energy: -18.956 bonds (distance) P-C4' energy: -19.147 flat angles C4'-P-C4' energy: -20.446 flat angles P-C4'-P energy: -14.655 tors. eta vs tors. theta energy: -9.070 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: 7, replica: 9 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -157.965632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.965632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.971018 (E_RNA) where: Base-Base interactions energy: -73.249 where: short stacking energy: -44.521 Base-Backbone interact. energy: -0.090 local terms energy: -84.631656 where: bonds (distance) C4'-P energy: -21.600 bonds (distance) P-C4' energy: -14.782 flat angles C4'-P-C4' energy: -20.796 flat angles P-C4'-P energy: -15.288 tors. eta vs tors. theta energy: -12.166 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: 1 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -165.095754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.095754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.149362 (E_RNA) where: Base-Base interactions energy: -91.654 where: short stacking energy: -50.509 Base-Backbone interact. energy: 1.243 local terms energy: -74.739152 where: bonds (distance) C4'-P energy: -22.875 bonds (distance) P-C4' energy: -19.609 flat angles C4'-P-C4' energy: -13.938 flat angles P-C4'-P energy: -12.577 tors. eta vs tors. theta energy: -5.740 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: 3 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -144.510590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.510590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.526128 (E_RNA) where: Base-Base interactions energy: -70.595 where: short stacking energy: -44.051 Base-Backbone interact. energy: -0.284 local terms energy: -73.646700 where: bonds (distance) C4'-P energy: -17.168 bonds (distance) P-C4' energy: -19.686 flat angles C4'-P-C4' energy: -14.938 flat angles P-C4'-P energy: -11.498 tors. eta vs tors. theta energy: -10.357 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: 2 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -146.768931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.768931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.768931 (E_RNA) where: Base-Base interactions energy: -83.098 where: short stacking energy: -48.439 Base-Backbone interact. energy: -0.233 local terms energy: -63.437841 where: bonds (distance) C4'-P energy: -13.477 bonds (distance) P-C4' energy: -18.716 flat angles C4'-P-C4' energy: -10.043 flat angles P-C4'-P energy: -9.378 tors. eta vs tors. theta energy: -11.823 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: 7 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -229.377275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.377275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.403074 (E_RNA) where: Base-Base interactions energy: -120.782 where: short stacking energy: -83.679 Base-Backbone interact. energy: -0.024 local terms energy: -108.596384 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -22.545 flat angles P-C4'-P energy: -16.977 tors. eta vs tors. theta energy: -23.934 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: 10 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -231.935014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.935014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.957742 (E_RNA) where: Base-Base interactions energy: -132.272 where: short stacking energy: -86.375 Base-Backbone interact. energy: -0.159 local terms energy: -99.526847 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -23.395 flat angles C4'-P-C4' energy: -18.289 flat angles P-C4'-P energy: -14.002 tors. eta vs tors. theta energy: -22.632 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: 6 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -207.613065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.613065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.613065 (E_RNA) where: Base-Base interactions energy: -112.091 where: short stacking energy: -74.196 Base-Backbone interact. energy: -0.177 local terms energy: -95.345492 where: bonds (distance) C4'-P energy: -19.734 bonds (distance) P-C4' energy: -20.540 flat angles C4'-P-C4' energy: -25.060 flat angles P-C4'-P energy: -13.973 tors. eta vs tors. theta energy: -16.038 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: 4, replica: 8 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -205.111857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.111857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.214732 (E_RNA) where: Base-Base interactions energy: -108.745 where: short stacking energy: -84.108 Base-Backbone interact. energy: -0.017 local terms energy: -96.452754 where: bonds (distance) C4'-P energy: -19.141 bonds (distance) P-C4' energy: -20.079 flat angles C4'-P-C4' energy: -21.334 flat angles P-C4'-P energy: -12.192 tors. eta vs tors. theta energy: -23.707 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: 273 Temperature: 1.100000 Total energy: -203.082618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.082618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.193259 (E_RNA) where: Base-Base interactions energy: -111.346 where: short stacking energy: -78.272 Base-Backbone interact. energy: -0.039 local terms energy: -91.808229 where: bonds (distance) C4'-P energy: -15.880 bonds (distance) P-C4' energy: -22.697 flat angles C4'-P-C4' energy: -22.128 flat angles P-C4'-P energy: -9.671 tors. eta vs tors. theta energy: -21.432 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: 5 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -175.690686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.690686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.690686 (E_RNA) where: Base-Base interactions energy: -99.658 where: short stacking energy: -54.453 Base-Backbone interact. energy: -0.724 local terms energy: -75.307995 where: bonds (distance) C4'-P energy: -21.489 bonds (distance) P-C4' energy: -20.811 flat angles C4'-P-C4' energy: -16.305 flat angles P-C4'-P energy: -10.190 tors. eta vs tors. theta energy: -6.513 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: 7, replica: 9 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -165.322745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.322745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.322745 (E_RNA) where: Base-Base interactions energy: -87.542 where: short stacking energy: -57.877 Base-Backbone interact. energy: -0.222 local terms energy: -77.558880 where: bonds (distance) C4'-P energy: -16.447 bonds (distance) P-C4' energy: -20.064 flat angles C4'-P-C4' energy: -19.732 flat angles P-C4'-P energy: -14.577 tors. eta vs tors. theta energy: -6.739 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: 8, replica: 3 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -158.472003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.472003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.472003 (E_RNA) where: Base-Base interactions energy: -76.908 where: short stacking energy: -41.729 Base-Backbone interact. energy: -0.140 local terms energy: -81.424201 where: bonds (distance) C4'-P energy: -18.689 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -16.086 flat angles P-C4'-P energy: -15.506 tors. eta vs tors. theta energy: -7.048 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: 9, replica: 1 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -145.120048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.120048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.120048 (E_RNA) where: Base-Base interactions energy: -75.588 where: short stacking energy: -45.589 Base-Backbone interact. energy: -0.128 local terms energy: -69.404369 where: bonds (distance) C4'-P energy: -19.581 bonds (distance) P-C4' energy: -21.251 flat angles C4'-P-C4' energy: -13.243 flat angles P-C4'-P energy: -2.432 tors. eta vs tors. theta energy: -12.897 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: 10, replica: 2 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -147.264894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.264894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.339356 (E_RNA) where: Base-Base interactions energy: -78.840 where: short stacking energy: -50.512 Base-Backbone interact. energy: 0.085 local terms energy: -68.584686 where: bonds (distance) C4'-P energy: -18.847 bonds (distance) P-C4' energy: -8.736 flat angles C4'-P-C4' energy: -19.079 flat angles P-C4'-P energy: -5.255 tors. eta vs tors. theta energy: -16.667 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: 10 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -247.552762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.552762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.552762 (E_RNA) where: Base-Base interactions energy: -135.909 where: short stacking energy: -86.288 Base-Backbone interact. energy: -0.011 local terms energy: -111.632861 where: bonds (distance) C4'-P energy: -20.036 bonds (distance) P-C4' energy: -26.035 flat angles C4'-P-C4' energy: -23.507 flat angles P-C4'-P energy: -17.538 tors. eta vs tors. theta energy: -24.516 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: 7 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -211.351253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.351253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.351253 (E_RNA) where: Base-Base interactions energy: -115.301 where: short stacking energy: -72.325 Base-Backbone interact. energy: -0.161 local terms energy: -95.888918 where: bonds (distance) C4'-P energy: -21.389 bonds (distance) P-C4' energy: -21.611 flat angles C4'-P-C4' energy: -21.588 flat angles P-C4'-P energy: -14.123 tors. eta vs tors. theta energy: -17.178 Dist. restrs. and SS energy: -0.000 (S_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: -210.093561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.093561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.171374 (E_RNA) where: Base-Base interactions energy: -115.532 where: short stacking energy: -69.669 Base-Backbone interact. energy: -0.279 local terms energy: -94.360538 where: bonds (distance) C4'-P energy: -23.803 bonds (distance) P-C4' energy: -18.645 flat angles C4'-P-C4' energy: -20.159 flat angles P-C4'-P energy: -11.489 tors. eta vs tors. theta energy: -20.264 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: 8 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -184.274929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.274929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.274929 (E_RNA) where: Base-Base interactions energy: -93.374 where: short stacking energy: -62.988 Base-Backbone interact. energy: 1.224 local terms energy: -92.125168 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -22.719 flat angles C4'-P-C4' energy: -22.416 flat angles P-C4'-P energy: -10.107 tors. eta vs tors. theta energy: -15.667 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: 5, replica: 5 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -182.808059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.808059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.816941 (E_RNA) where: Base-Base interactions energy: -98.987 where: short stacking energy: -54.930 Base-Backbone interact. energy: -0.100 local terms energy: -83.729957 where: bonds (distance) C4'-P energy: -19.654 bonds (distance) P-C4' energy: -19.782 flat angles C4'-P-C4' energy: -20.974 flat angles P-C4'-P energy: -10.172 tors. eta vs tors. theta energy: -13.148 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: 4 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -163.108731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.108731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.130584 (E_RNA) where: Base-Base interactions energy: -79.470 where: short stacking energy: -43.522 Base-Backbone interact. energy: -0.306 local terms energy: -83.354388 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -21.025 flat angles C4'-P-C4' energy: -19.341 flat angles P-C4'-P energy: -16.762 tors. eta vs tors. theta energy: -4.549 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: 3 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -160.043359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.043359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.043911 (E_RNA) where: Base-Base interactions energy: -89.325 where: short stacking energy: -55.944 Base-Backbone interact. energy: 1.875 local terms energy: -72.593377 where: bonds (distance) C4'-P energy: -19.017 bonds (distance) P-C4' energy: -21.397 flat angles C4'-P-C4' energy: -12.706 flat angles P-C4'-P energy: -12.243 tors. eta vs tors. theta energy: -7.230 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: 9 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -164.549572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.549572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.560698 (E_RNA) where: Base-Base interactions energy: -84.867 where: short stacking energy: -60.419 Base-Backbone interact. energy: -0.421 local terms energy: -79.272655 where: bonds (distance) C4'-P energy: -14.567 bonds (distance) P-C4' energy: -17.707 flat angles C4'-P-C4' energy: -18.302 flat angles P-C4'-P energy: -13.581 tors. eta vs tors. theta energy: -15.116 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: 2 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -140.906895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.906895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.564467 (E_RNA) where: Base-Base interactions energy: -71.123 where: short stacking energy: -47.063 Base-Backbone interact. energy: 0.879 local terms energy: -71.320944 where: bonds (distance) C4'-P energy: -18.657 bonds (distance) P-C4' energy: -22.060 flat angles C4'-P-C4' energy: -16.493 flat angles P-C4'-P energy: -11.327 tors. eta vs tors. theta energy: -2.784 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -159.024652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.024652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.142904 (E_RNA) where: Base-Base interactions energy: -81.802 where: short stacking energy: -42.817 Base-Backbone interact. energy: -0.232 local terms energy: -77.108691 where: bonds (distance) C4'-P energy: -17.311 bonds (distance) P-C4' energy: -19.691 flat angles C4'-P-C4' energy: -21.765 flat angles P-C4'-P energy: -11.684 tors. eta vs tors. theta energy: -6.657 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: 1, replica: 10 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -226.687109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.687109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.724595 (E_RNA) where: Base-Base interactions energy: -129.637 where: short stacking energy: -90.156 Base-Backbone interact. energy: 1.278 local terms energy: -98.365912 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -18.024 flat angles C4'-P-C4' energy: -20.863 flat angles P-C4'-P energy: -12.403 tors. eta vs tors. theta energy: -23.347 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: 275 Temperature: 0.950000 Total energy: -220.889307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.889307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.909589 (E_RNA) where: Base-Base interactions energy: -123.666 where: short stacking energy: -84.048 Base-Backbone interact. energy: -0.039 local terms energy: -97.204252 where: bonds (distance) C4'-P energy: -21.562 bonds (distance) P-C4' energy: -19.892 flat angles C4'-P-C4' energy: -22.507 flat angles P-C4'-P energy: -11.784 tors. eta vs tors. theta energy: -21.459 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: 6 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -207.058936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.058936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.103825 (E_RNA) where: Base-Base interactions energy: -116.360 where: short stacking energy: -67.766 Base-Backbone interact. energy: -0.045 local terms energy: -90.699552 where: bonds (distance) C4'-P energy: -20.259 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -15.763 flat angles P-C4'-P energy: -14.140 tors. eta vs tors. theta energy: -19.961 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: 5 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -179.351956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.351956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.394540 (E_RNA) where: Base-Base interactions energy: -91.809 where: short stacking energy: -55.347 Base-Backbone interact. energy: -0.009 local terms energy: -87.577443 where: bonds (distance) C4'-P energy: -19.810 bonds (distance) P-C4' energy: -22.446 flat angles C4'-P-C4' energy: -17.468 flat angles P-C4'-P energy: -12.462 tors. eta vs tors. theta energy: -15.392 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: 8 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -181.243711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.243711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.263101 (E_RNA) where: Base-Base interactions energy: -90.777 where: short stacking energy: -57.197 Base-Backbone interact. energy: -0.336 local terms energy: -90.150904 where: bonds (distance) C4'-P energy: -21.435 bonds (distance) P-C4' energy: -19.291 flat angles C4'-P-C4' energy: -16.430 flat angles P-C4'-P energy: -16.042 tors. eta vs tors. theta energy: -16.952 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: 3 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -187.292940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.292940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.292940 (E_RNA) where: Base-Base interactions energy: -110.005 where: short stacking energy: -72.496 Base-Backbone interact. energy: -0.096 local terms energy: -77.191819 where: bonds (distance) C4'-P energy: -13.903 bonds (distance) P-C4' energy: -16.069 flat angles C4'-P-C4' energy: -16.930 flat angles P-C4'-P energy: -13.788 tors. eta vs tors. theta energy: -16.502 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: 7, replica: 4 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -155.080238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.080238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.080238 (E_RNA) where: Base-Base interactions energy: -76.384 where: short stacking energy: -47.545 Base-Backbone interact. energy: -0.206 local terms energy: -78.489900 where: bonds (distance) C4'-P energy: -17.851 bonds (distance) P-C4' energy: -20.778 flat angles C4'-P-C4' energy: -19.301 flat angles P-C4'-P energy: -13.017 tors. eta vs tors. theta energy: -7.544 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: 9 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -154.209605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.209605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.260640 (E_RNA) where: Base-Base interactions energy: -88.913 where: short stacking energy: -50.115 Base-Backbone interact. energy: -0.017 local terms energy: -65.330807 where: bonds (distance) C4'-P energy: -11.452 bonds (distance) P-C4' energy: -21.314 flat angles C4'-P-C4' energy: -18.271 flat angles P-C4'-P energy: -11.239 tors. eta vs tors. theta energy: -3.055 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: 2 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -133.400630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.400630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.415430 (E_RNA) where: Base-Base interactions energy: -58.710 where: short stacking energy: -30.676 Base-Backbone interact. energy: 0.348 local terms energy: -75.053278 where: bonds (distance) C4'-P energy: -21.323 bonds (distance) P-C4' energy: -19.948 flat angles C4'-P-C4' energy: -15.674 flat angles P-C4'-P energy: -16.914 tors. eta vs tors. theta energy: -1.194 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: 1 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -145.921468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.921468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.988980 (E_RNA) where: Base-Base interactions energy: -64.886 where: short stacking energy: -34.805 Base-Backbone interact. energy: -0.019 local terms energy: -81.084311 where: bonds (distance) C4'-P energy: -19.501 bonds (distance) P-C4' energy: -21.206 flat angles C4'-P-C4' energy: -19.952 flat angles P-C4'-P energy: -13.841 tors. eta vs tors. theta energy: -6.584 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: 276 Temperature: 0.900000 Total energy: -241.137699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.137699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.235808 (E_RNA) where: Base-Base interactions energy: -136.658 where: short stacking energy: -96.058 Base-Backbone interact. energy: 1.582 local terms energy: -106.160673 where: bonds (distance) C4'-P energy: -21.178 bonds (distance) P-C4' energy: -21.535 flat angles C4'-P-C4' energy: -22.296 flat angles P-C4'-P energy: -14.570 tors. eta vs tors. theta energy: -26.581 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: 10 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -231.180927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.180927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.180927 (E_RNA) where: Base-Base interactions energy: -132.418 where: short stacking energy: -83.705 Base-Backbone interact. energy: -0.073 local terms energy: -98.689799 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -21.333 flat angles C4'-P-C4' energy: -21.750 flat angles P-C4'-P energy: -12.481 tors. eta vs tors. theta energy: -20.506 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: 6 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -218.446783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.446783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.446783 (E_RNA) where: Base-Base interactions energy: -118.230 where: short stacking energy: -73.455 Base-Backbone interact. energy: -0.090 local terms energy: -100.126750 where: bonds (distance) C4'-P energy: -22.503 bonds (distance) P-C4' energy: -18.165 flat angles C4'-P-C4' energy: -22.418 flat angles P-C4'-P energy: -13.139 tors. eta vs tors. theta energy: -23.901 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: 4, replica: 5 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -203.074619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.074619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.100043 (E_RNA) where: Base-Base interactions energy: -115.364 where: short stacking energy: -70.536 Base-Backbone interact. energy: -0.116 local terms energy: -87.620201 where: bonds (distance) C4'-P energy: -18.301 bonds (distance) P-C4' energy: -16.551 flat angles C4'-P-C4' energy: -23.180 flat angles P-C4'-P energy: -11.004 tors. eta vs tors. theta energy: -18.583 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: 276 Temperature: 1.100000 Total energy: -199.340227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.340227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.481636 (E_RNA) where: Base-Base interactions energy: -111.994 where: short stacking energy: -72.765 Base-Backbone interact. energy: -0.083 local terms energy: -87.404453 where: bonds (distance) C4'-P energy: -21.140 bonds (distance) P-C4' energy: -15.909 flat angles C4'-P-C4' energy: -19.765 flat angles P-C4'-P energy: -12.944 tors. eta vs tors. theta energy: -17.647 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: 6, replica: 8 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -168.623417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.623417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.623417 (E_RNA) where: Base-Base interactions energy: -83.953 where: short stacking energy: -56.954 Base-Backbone interact. energy: -0.248 local terms energy: -84.422655 where: bonds (distance) C4'-P energy: -19.590 bonds (distance) P-C4' energy: -18.560 flat angles C4'-P-C4' energy: -18.719 flat angles P-C4'-P energy: -12.226 tors. eta vs tors. theta energy: -15.327 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: 7, replica: 9 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -162.384797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.384797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.398900 (E_RNA) where: Base-Base interactions energy: -92.577 where: short stacking energy: -51.824 Base-Backbone interact. energy: -0.093 local terms energy: -69.728750 where: bonds (distance) C4'-P energy: -13.594 bonds (distance) P-C4' energy: -19.268 flat angles C4'-P-C4' energy: -15.538 flat angles P-C4'-P energy: -12.864 tors. eta vs tors. theta energy: -8.465 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: 4 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -143.930988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.930988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.930988 (E_RNA) where: Base-Base interactions energy: -72.351 where: short stacking energy: -40.072 Base-Backbone interact. energy: 0.455 local terms energy: -72.034304 where: bonds (distance) C4'-P energy: -20.119 bonds (distance) P-C4' energy: -18.964 flat angles C4'-P-C4' energy: -17.936 flat angles P-C4'-P energy: -12.258 tors. eta vs tors. theta energy: -2.757 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: 1 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -138.527391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.527391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.565744 (E_RNA) where: Base-Base interactions energy: -68.775 where: short stacking energy: -42.380 Base-Backbone interact. energy: 2.105 local terms energy: -71.896009 where: bonds (distance) C4'-P energy: -18.012 bonds (distance) P-C4' energy: -19.055 flat angles C4'-P-C4' energy: -20.911 flat angles P-C4'-P energy: -4.487 tors. eta vs tors. theta energy: -9.431 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: 2 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -134.763224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.763224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.207652 (E_RNA) where: Base-Base interactions energy: -69.606 where: short stacking energy: -42.593 Base-Backbone interact. energy: -0.219 local terms energy: -65.382291 where: bonds (distance) C4'-P energy: -18.843 bonds (distance) P-C4' energy: -18.929 flat angles C4'-P-C4' energy: -8.967 flat angles P-C4'-P energy: -13.143 tors. eta vs tors. theta energy: -5.501 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -251.546683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.546683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.595633 (E_RNA) where: Base-Base interactions energy: -144.324 where: short stacking energy: -98.644 Base-Backbone interact. energy: -0.025 local terms energy: -107.246712 where: bonds (distance) C4'-P energy: -21.580 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -21.228 flat angles P-C4'-P energy: -11.477 tors. eta vs tors. theta energy: -27.705 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: 6 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -240.197281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.197281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.497774 (E_RNA) where: Base-Base interactions energy: -128.147 where: short stacking energy: -82.471 Base-Backbone interact. energy: -0.170 local terms energy: -112.180501 where: bonds (distance) C4'-P energy: -23.765 bonds (distance) P-C4' energy: -24.949 flat angles C4'-P-C4' energy: -19.897 flat angles P-C4'-P energy: -16.392 tors. eta vs tors. theta energy: -27.176 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: 3, replica: 10 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -208.149340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.149340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.166137 (E_RNA) where: Base-Base interactions energy: -115.913 where: short stacking energy: -65.240 Base-Backbone interact. energy: -0.071 local terms energy: -92.181544 where: bonds (distance) C4'-P energy: -17.872 bonds (distance) P-C4' energy: -19.588 flat angles C4'-P-C4' energy: -22.864 flat angles P-C4'-P energy: -11.473 tors. eta vs tors. theta energy: -20.384 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: 5 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -215.379069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.379069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.460341 (E_RNA) where: Base-Base interactions energy: -123.901 where: short stacking energy: -75.038 Base-Backbone interact. energy: -0.747 local terms energy: -90.812333 where: bonds (distance) C4'-P energy: -18.637 bonds (distance) P-C4' energy: -20.364 flat angles C4'-P-C4' energy: -20.439 flat angles P-C4'-P energy: -11.822 tors. eta vs tors. theta energy: -19.550 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: 5, replica: 3 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -178.620332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.620332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.620332 (E_RNA) where: Base-Base interactions energy: -98.557 where: short stacking energy: -57.091 Base-Backbone interact. energy: -0.556 local terms energy: -79.507506 where: bonds (distance) C4'-P energy: -18.173 bonds (distance) P-C4' energy: -21.551 flat angles C4'-P-C4' energy: -17.284 flat angles P-C4'-P energy: -13.910 tors. eta vs tors. theta energy: -8.589 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: 9 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -177.895157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.895157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.014403 (E_RNA) where: Base-Base interactions energy: -90.918 where: short stacking energy: -54.835 Base-Backbone interact. energy: -0.286 local terms energy: -86.810296 where: bonds (distance) C4'-P energy: -19.275 bonds (distance) P-C4' energy: -21.761 flat angles C4'-P-C4' energy: -18.182 flat angles P-C4'-P energy: -14.434 tors. eta vs tors. theta energy: -13.157 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: 8 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -159.429893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.429893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.533803 (E_RNA) where: Base-Base interactions energy: -89.261 where: short stacking energy: -58.656 Base-Backbone interact. energy: -0.662 local terms energy: -69.611023 where: bonds (distance) C4'-P energy: -17.160 bonds (distance) P-C4' energy: -19.075 flat angles C4'-P-C4' energy: -19.955 flat angles P-C4'-P energy: -7.995 tors. eta vs tors. theta energy: -5.425 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: 8, replica: 1 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -143.150704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.150704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.924115 (E_RNA) where: Base-Base interactions energy: -65.262 where: short stacking energy: -43.225 Base-Backbone interact. energy: 0.561 local terms energy: -79.222719 where: bonds (distance) C4'-P energy: -16.481 bonds (distance) P-C4' energy: -19.651 flat angles C4'-P-C4' energy: -23.539 flat angles P-C4'-P energy: -13.323 tors. eta vs tors. theta energy: -6.230 Dist. restrs. and SS energy: 0.773 (S_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: 277 Temperature: 1.300000 Total energy: -144.779485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.779485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.040496 (E_RNA) where: Base-Base interactions energy: -87.558 where: short stacking energy: -49.904 Base-Backbone interact. energy: -0.198 local terms energy: -57.284269 where: bonds (distance) C4'-P energy: -12.940 bonds (distance) P-C4' energy: -12.493 flat angles C4'-P-C4' energy: -14.397 flat angles P-C4'-P energy: -9.362 tors. eta vs tors. theta energy: -8.093 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: 10, replica: 2 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -136.683426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.683426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.683426 (E_RNA) where: Base-Base interactions energy: -77.386 where: short stacking energy: -50.683 Base-Backbone interact. energy: -0.513 local terms energy: -58.783869 where: bonds (distance) C4'-P energy: -20.853 bonds (distance) P-C4' energy: -24.121 flat angles C4'-P-C4' energy: -5.512 flat angles P-C4'-P energy: -3.126 tors. eta vs tors. theta energy: -5.173 Dist. restrs. and SS energy: 0.000 (S_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: -247.723185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.723185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.723185 (E_RNA) where: Base-Base interactions energy: -135.428 where: short stacking energy: -94.623 Base-Backbone interact. energy: -0.010 local terms energy: -112.284989 where: bonds (distance) C4'-P energy: -21.845 bonds (distance) P-C4' energy: -18.832 flat angles C4'-P-C4' energy: -25.311 flat angles P-C4'-P energy: -16.680 tors. eta vs tors. theta energy: -29.616 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: 2, replica: 6 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -224.316992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.316992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.366067 (E_RNA) where: Base-Base interactions energy: -128.121 where: short stacking energy: -87.018 Base-Backbone interact. energy: -0.319 local terms energy: -95.925693 where: bonds (distance) C4'-P energy: -20.185 bonds (distance) P-C4' energy: -22.542 flat angles C4'-P-C4' energy: -17.798 flat angles P-C4'-P energy: -12.628 tors. eta vs tors. theta energy: -22.772 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: 3, replica: 5 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -208.562744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.562744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.574229 (E_RNA) where: Base-Base interactions energy: -117.894 where: short stacking energy: -73.365 Base-Backbone interact. energy: -0.205 local terms energy: -90.474745 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -18.977 flat angles C4'-P-C4' energy: -22.324 flat angles P-C4'-P energy: -10.217 tors. eta vs tors. theta energy: -18.223 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: 10 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -209.907174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.907174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.949383 (E_RNA) where: Base-Base interactions energy: -116.141 where: short stacking energy: -67.041 Base-Backbone interact. energy: 1.919 local terms energy: -95.727360 where: bonds (distance) C4'-P energy: -22.013 bonds (distance) P-C4' energy: -20.055 flat angles C4'-P-C4' energy: -19.360 flat angles P-C4'-P energy: -17.015 tors. eta vs tors. theta energy: -17.285 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: 3 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -194.539667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.539667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.565204 (E_RNA) where: Base-Base interactions energy: -103.657 where: short stacking energy: -64.623 Base-Backbone interact. energy: -0.002 local terms energy: -90.906460 where: bonds (distance) C4'-P energy: -18.286 bonds (distance) P-C4' energy: -21.716 flat angles C4'-P-C4' energy: -21.763 flat angles P-C4'-P energy: -14.441 tors. eta vs tors. theta energy: -14.701 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: 278 Temperature: 1.150000 Total energy: -161.869882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.869882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.980998 (E_RNA) where: Base-Base interactions energy: -88.710 where: short stacking energy: -53.767 Base-Backbone interact. energy: 0.111 local terms energy: -73.382462 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -17.575 flat angles C4'-P-C4' energy: -17.589 flat angles P-C4'-P energy: -8.932 tors. eta vs tors. theta energy: -8.488 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: 7, replica: 1 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -167.264268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.264268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.264268 (E_RNA) where: Base-Base interactions energy: -96.385 where: short stacking energy: -64.511 Base-Backbone interact. energy: 1.359 local terms energy: -72.238609 where: bonds (distance) C4'-P energy: -18.115 bonds (distance) P-C4' energy: -15.550 flat angles C4'-P-C4' energy: -15.237 flat angles P-C4'-P energy: -13.837 tors. eta vs tors. theta energy: -9.499 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: 8, replica: 8 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -153.609700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.609700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.609700 (E_RNA) where: Base-Base interactions energy: -79.433 where: short stacking energy: -54.431 Base-Backbone interact. energy: -0.132 local terms energy: -74.044607 where: bonds (distance) C4'-P energy: -14.875 bonds (distance) P-C4' energy: -17.798 flat angles C4'-P-C4' energy: -17.691 flat angles P-C4'-P energy: -17.900 tors. eta vs tors. theta energy: -5.780 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: 9, replica: 4 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -144.724384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.724384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.724384 (E_RNA) where: Base-Base interactions energy: -69.846 where: short stacking energy: -41.322 Base-Backbone interact. energy: -0.228 local terms energy: -74.650217 where: bonds (distance) C4'-P energy: -20.153 bonds (distance) P-C4' energy: -22.719 flat angles C4'-P-C4' energy: -14.325 flat angles P-C4'-P energy: -11.605 tors. eta vs tors. theta energy: -5.848 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: 10, replica: 2 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -138.510499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.510499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.525388 (E_RNA) where: Base-Base interactions energy: -65.320 where: short stacking energy: -32.531 Base-Backbone interact. energy: -0.356 local terms energy: -72.848910 where: bonds (distance) C4'-P energy: -18.969 bonds (distance) P-C4' energy: -21.242 flat angles C4'-P-C4' energy: -19.333 flat angles P-C4'-P energy: -15.747 tors. eta vs tors. theta energy: 2.442 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: 279 Temperature: 0.900000 Total energy: -241.051480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.051480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.051480 (E_RNA) where: Base-Base interactions energy: -137.944 where: short stacking energy: -96.301 Base-Backbone interact. energy: 0.184 local terms energy: -103.291871 where: bonds (distance) C4'-P energy: -20.524 bonds (distance) P-C4' energy: -22.735 flat angles C4'-P-C4' energy: -21.602 flat angles P-C4'-P energy: -9.443 tors. eta vs tors. theta energy: -28.988 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: 2, replica: 6 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -221.257985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.257985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.384956 (E_RNA) where: Base-Base interactions energy: -121.096 where: short stacking energy: -83.360 Base-Backbone interact. energy: 1.169 local terms energy: -101.458739 where: bonds (distance) C4'-P energy: -20.046 bonds (distance) P-C4' energy: -18.156 flat angles C4'-P-C4' energy: -23.646 flat angles P-C4'-P energy: -14.523 tors. eta vs tors. theta energy: -25.087 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: 3, replica: 5 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -214.664888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.664888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.664888 (E_RNA) where: Base-Base interactions energy: -116.894 where: short stacking energy: -74.192 Base-Backbone interact. energy: -0.368 local terms energy: -97.402925 where: bonds (distance) C4'-P energy: -22.569 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -19.247 flat angles P-C4'-P energy: -13.121 tors. eta vs tors. theta energy: -20.110 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: 4, replica: 3 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -207.651127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.651127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.651127 (E_RNA) where: Base-Base interactions energy: -110.700 where: short stacking energy: -71.372 Base-Backbone interact. energy: -0.003 local terms energy: -96.947409 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -18.615 flat angles P-C4'-P energy: -13.826 tors. eta vs tors. theta energy: -19.398 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: 5, replica: 10 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -197.117399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.117399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.200770 (E_RNA) where: Base-Base interactions energy: -106.383 where: short stacking energy: -56.524 Base-Backbone interact. energy: -0.070 local terms energy: -90.747889 where: bonds (distance) C4'-P energy: -21.274 bonds (distance) P-C4' energy: -15.289 flat angles C4'-P-C4' energy: -23.667 flat angles P-C4'-P energy: -15.973 tors. eta vs tors. theta energy: -14.545 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: 279 Temperature: 1.150000 Total energy: -179.567450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.567450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.747879 (E_RNA) where: Base-Base interactions energy: -94.057 where: short stacking energy: -56.424 Base-Backbone interact. energy: -0.130 local terms energy: -85.561568 where: bonds (distance) C4'-P energy: -19.129 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -20.600 flat angles P-C4'-P energy: -8.949 tors. eta vs tors. theta energy: -13.931 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: 7, replica: 9 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -173.583174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.583174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.594441 (E_RNA) where: Base-Base interactions energy: -97.772 where: short stacking energy: -61.441 Base-Backbone interact. energy: 1.322 local terms energy: -77.144627 where: bonds (distance) C4'-P energy: -15.564 bonds (distance) P-C4' energy: -19.483 flat angles C4'-P-C4' energy: -19.664 flat angles P-C4'-P energy: -6.898 tors. eta vs tors. theta energy: -15.535 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: 8, replica: 4 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -151.477469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.477469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.573074 (E_RNA) where: Base-Base interactions energy: -75.670 where: short stacking energy: -48.953 Base-Backbone interact. energy: -0.330 local terms energy: -75.572932 where: bonds (distance) C4'-P energy: -18.476 bonds (distance) P-C4' energy: -21.513 flat angles C4'-P-C4' energy: -14.854 flat angles P-C4'-P energy: -10.242 tors. eta vs tors. theta energy: -10.488 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: 8 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -142.824806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.824806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.824806 (E_RNA) where: Base-Base interactions energy: -73.022 where: short stacking energy: -42.617 Base-Backbone interact. energy: -0.108 local terms energy: -69.695018 where: bonds (distance) C4'-P energy: -8.795 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -16.123 flat angles P-C4'-P energy: -10.005 tors. eta vs tors. theta energy: -11.275 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: 10, replica: 2 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -141.455219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.455219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.552883 (E_RNA) where: Base-Base interactions energy: -68.242 where: short stacking energy: -42.240 Base-Backbone interact. energy: -0.281 local terms energy: -73.030351 where: bonds (distance) C4'-P energy: -15.694 bonds (distance) P-C4' energy: -20.985 flat angles C4'-P-C4' energy: -16.933 flat angles P-C4'-P energy: -11.412 tors. eta vs tors. theta energy: -8.008 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: 6 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -237.662962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.662962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.662962 (E_RNA) where: Base-Base interactions energy: -131.592 where: short stacking energy: -89.592 Base-Backbone interact. energy: -0.052 local terms energy: -106.018906 where: bonds (distance) C4'-P energy: -20.042 bonds (distance) P-C4' energy: -17.276 flat angles C4'-P-C4' energy: -21.724 flat angles P-C4'-P energy: -19.220 tors. eta vs tors. theta energy: -27.756 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: 2, replica: 7 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -240.328680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.328680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.385698 (E_RNA) where: Base-Base interactions energy: -128.472 where: short stacking energy: -88.839 Base-Backbone interact. energy: -0.018 local terms energy: -111.895974 where: bonds (distance) C4'-P energy: -20.236 bonds (distance) P-C4' energy: -22.930 flat angles C4'-P-C4' energy: -21.528 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -28.852 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: 5 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -227.559494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.559494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.574347 (E_RNA) where: Base-Base interactions energy: -132.646 where: short stacking energy: -88.048 Base-Backbone interact. energy: -0.010 local terms energy: -94.917952 where: bonds (distance) C4'-P energy: -20.081 bonds (distance) P-C4' energy: -20.959 flat angles C4'-P-C4' energy: -20.637 flat angles P-C4'-P energy: -10.509 tors. eta vs tors. theta energy: -22.732 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: 280 Temperature: 1.050000 Total energy: -201.940008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.940008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.942196 (E_RNA) where: Base-Base interactions energy: -110.816 where: short stacking energy: -71.782 Base-Backbone interact. energy: 0.290 local terms energy: -91.416631 where: bonds (distance) C4'-P energy: -11.748 bonds (distance) P-C4' energy: -20.552 flat angles C4'-P-C4' energy: -20.677 flat angles P-C4'-P energy: -16.559 tors. eta vs tors. theta energy: -21.881 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: 10 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -192.610516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.610516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.616978 (E_RNA) where: Base-Base interactions energy: -102.846 where: short stacking energy: -67.655 Base-Backbone interact. energy: 0.027 local terms energy: -89.798084 where: bonds (distance) C4'-P energy: -20.466 bonds (distance) P-C4' energy: -21.904 flat angles C4'-P-C4' energy: -17.858 flat angles P-C4'-P energy: -14.962 tors. eta vs tors. theta energy: -14.608 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: 280 Temperature: 1.150000 Total energy: -153.773449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.773449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.879443 (E_RNA) where: Base-Base interactions energy: -78.078 where: short stacking energy: -47.628 Base-Backbone interact. energy: -0.290 local terms energy: -75.511556 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -20.544 flat angles C4'-P-C4' energy: -15.279 flat angles P-C4'-P energy: -11.344 tors. eta vs tors. theta energy: -5.463 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: 4 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -175.150411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.150411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.170157 (E_RNA) where: Base-Base interactions energy: -91.659 where: short stacking energy: -48.918 Base-Backbone interact. energy: -0.270 local terms energy: -83.240932 where: bonds (distance) C4'-P energy: -18.252 bonds (distance) P-C4' energy: -23.403 flat angles C4'-P-C4' energy: -20.600 flat angles P-C4'-P energy: -13.736 tors. eta vs tors. theta energy: -7.250 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: 8, replica: 9 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -152.680133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.680133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.730197 (E_RNA) where: Base-Base interactions energy: -75.412 where: short stacking energy: -47.240 Base-Backbone interact. energy: -0.334 local terms energy: -76.983722 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -14.780 flat angles C4'-P-C4' energy: -14.728 flat angles P-C4'-P energy: -11.291 tors. eta vs tors. theta energy: -12.928 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: 280 Temperature: 1.300000 Total energy: -132.441036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.441036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.455068 (E_RNA) where: Base-Base interactions energy: -63.833 where: short stacking energy: -34.088 Base-Backbone interact. energy: -0.113 local terms energy: -68.508594 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -24.334 flat angles C4'-P-C4' energy: -14.529 flat angles P-C4'-P energy: -10.148 tors. eta vs tors. theta energy: 2.232 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: 8 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -138.859721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.859721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.899423 (E_RNA) where: Base-Base interactions energy: -73.796 where: short stacking energy: -38.090 Base-Backbone interact. energy: 1.435 local terms energy: -66.538937 where: bonds (distance) C4'-P energy: -15.200 bonds (distance) P-C4' energy: -16.773 flat angles C4'-P-C4' energy: -18.577 flat angles P-C4'-P energy: -10.254 tors. eta vs tors. theta energy: -5.735 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: 6 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -229.515021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.515021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.515021 (E_RNA) where: Base-Base interactions energy: -125.471 where: short stacking energy: -83.921 Base-Backbone interact. energy: -0.759 local terms energy: -103.284370 where: bonds (distance) C4'-P energy: -23.405 bonds (distance) P-C4' energy: -20.672 flat angles C4'-P-C4' energy: -19.027 flat angles P-C4'-P energy: -15.989 tors. eta vs tors. theta energy: -24.191 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: 2, replica: 5 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -242.918779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.918779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.948741 (E_RNA) where: Base-Base interactions energy: -140.651 where: short stacking energy: -93.432 Base-Backbone interact. energy: -0.256 local terms energy: -102.041914 where: bonds (distance) C4'-P energy: -19.761 bonds (distance) P-C4' energy: -21.389 flat angles C4'-P-C4' energy: -23.425 flat angles P-C4'-P energy: -14.923 tors. eta vs tors. theta energy: -22.543 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: 7 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -212.905242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.905242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.905242 (E_RNA) where: Base-Base interactions energy: -122.241 where: short stacking energy: -75.915 Base-Backbone interact. energy: -0.224 local terms energy: -90.439621 where: bonds (distance) C4'-P energy: -13.994 bonds (distance) P-C4' energy: -18.853 flat angles C4'-P-C4' energy: -23.841 flat angles P-C4'-P energy: -13.100 tors. eta vs tors. theta energy: -20.651 Dist. restrs. and SS energy: -0.000 (S_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: 281 Temperature: 1.050000 Total energy: -204.536226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.536226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.537087 (E_RNA) where: Base-Base interactions energy: -116.047 where: short stacking energy: -72.286 Base-Backbone interact. energy: 0.744 local terms energy: -89.233837 where: bonds (distance) C4'-P energy: -16.818 bonds (distance) P-C4' energy: -20.171 flat angles C4'-P-C4' energy: -18.647 flat angles P-C4'-P energy: -10.861 tors. eta vs tors. theta energy: -22.737 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: 10 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -182.947393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.947393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.693818 (E_RNA) where: Base-Base interactions energy: -96.964 where: short stacking energy: -59.809 Base-Backbone interact. energy: -0.087 local terms energy: -86.643560 where: bonds (distance) C4'-P energy: -19.262 bonds (distance) P-C4' energy: -21.878 flat angles C4'-P-C4' energy: -16.467 flat angles P-C4'-P energy: -16.053 tors. eta vs tors. theta energy: -12.982 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -168.963685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.963685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.076549 (E_RNA) where: Base-Base interactions energy: -89.957 where: short stacking energy: -48.881 Base-Backbone interact. energy: -0.048 local terms energy: -79.072219 where: bonds (distance) C4'-P energy: -16.634 bonds (distance) P-C4' energy: -21.120 flat angles C4'-P-C4' energy: -21.452 flat angles P-C4'-P energy: -10.246 tors. eta vs tors. theta energy: -9.620 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: 7, replica: 1 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -147.454412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.454412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.545206 (E_RNA) where: Base-Base interactions energy: -76.192 where: short stacking energy: -44.855 Base-Backbone interact. energy: -0.193 local terms energy: -71.160826 where: bonds (distance) C4'-P energy: -17.631 bonds (distance) P-C4' energy: -15.563 flat angles C4'-P-C4' energy: -19.452 flat angles P-C4'-P energy: -13.653 tors. eta vs tors. theta energy: -4.862 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: 9 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -158.809367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.809367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.809367 (E_RNA) where: Base-Base interactions energy: -93.729 where: short stacking energy: -51.973 Base-Backbone interact. energy: -0.341 local terms energy: -64.739439 where: bonds (distance) C4'-P energy: -19.460 bonds (distance) P-C4' energy: -16.512 flat angles C4'-P-C4' energy: -16.471 flat angles P-C4'-P energy: -8.866 tors. eta vs tors. theta energy: -3.430 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: 9, replica: 2 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -153.748332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.748332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.748332 (E_RNA) where: Base-Base interactions energy: -81.391 where: short stacking energy: -45.324 Base-Backbone interact. energy: 0.128 local terms energy: -72.484722 where: bonds (distance) C4'-P energy: -18.492 bonds (distance) P-C4' energy: -18.427 flat angles C4'-P-C4' energy: -17.679 flat angles P-C4'-P energy: -11.131 tors. eta vs tors. theta energy: -6.756 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: 10, replica: 8 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -131.641692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.641692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.641692 (E_RNA) where: Base-Base interactions energy: -70.984 where: short stacking energy: -32.703 Base-Backbone interact. energy: -0.477 local terms energy: -60.181374 where: bonds (distance) C4'-P energy: -13.221 bonds (distance) P-C4' energy: -19.416 flat angles C4'-P-C4' energy: -22.053 flat angles P-C4'-P energy: -8.022 tors. eta vs tors. theta energy: 2.531 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: 1, replica: 5 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -211.530346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.530346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.759437 (E_RNA) where: Base-Base interactions energy: -111.903 where: short stacking energy: -74.489 Base-Backbone interact. energy: 0.286 local terms energy: -100.141744 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -22.402 flat angles C4'-P-C4' energy: -20.443 flat angles P-C4'-P energy: -15.140 tors. eta vs tors. theta energy: -19.760 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: 2, replica: 6 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -222.095824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.095824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.445983 (E_RNA) where: Base-Base interactions energy: -132.632 where: short stacking energy: -81.303 Base-Backbone interact. energy: -0.120 local terms energy: -89.693429 where: bonds (distance) C4'-P energy: -17.342 bonds (distance) P-C4' energy: -20.765 flat angles C4'-P-C4' energy: -20.698 flat angles P-C4'-P energy: -11.169 tors. eta vs tors. theta energy: -19.719 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -215.373621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.373621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.443876 (E_RNA) where: Base-Base interactions energy: -122.467 where: short stacking energy: -72.061 Base-Backbone interact. energy: -1.018 local terms energy: -91.958524 where: bonds (distance) C4'-P energy: -18.859 bonds (distance) P-C4' energy: -16.207 flat angles C4'-P-C4' energy: -19.785 flat angles P-C4'-P energy: -16.044 tors. eta vs tors. theta energy: -21.064 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: 3 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -194.233686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.233686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.233686 (E_RNA) where: Base-Base interactions energy: -100.704 where: short stacking energy: -58.377 Base-Backbone interact. energy: -0.187 local terms energy: -93.343221 where: bonds (distance) C4'-P energy: -22.408 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -21.791 flat angles P-C4'-P energy: -13.784 tors. eta vs tors. theta energy: -14.323 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: 5, replica: 4 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -192.527777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.527777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.536683 (E_RNA) where: Base-Base interactions energy: -113.644 where: short stacking energy: -67.568 Base-Backbone interact. energy: -0.196 local terms energy: -78.696793 where: bonds (distance) C4'-P energy: -18.921 bonds (distance) P-C4' energy: -18.249 flat angles C4'-P-C4' energy: -16.895 flat angles P-C4'-P energy: -11.347 tors. eta vs tors. theta energy: -13.285 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: 282 Temperature: 1.150000 Total energy: -185.291908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.291908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.345617 (E_RNA) where: Base-Base interactions energy: -99.049 where: short stacking energy: -58.353 Base-Backbone interact. energy: -0.752 local terms energy: -85.544327 where: bonds (distance) C4'-P energy: -21.369 bonds (distance) P-C4' energy: -18.874 flat angles C4'-P-C4' energy: -18.545 flat angles P-C4'-P energy: -11.869 tors. eta vs tors. theta energy: -14.887 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: 9 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -170.097400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.097400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.107923 (E_RNA) where: Base-Base interactions energy: -86.766 where: short stacking energy: -58.962 Base-Backbone interact. energy: -0.513 local terms energy: -82.829190 where: bonds (distance) C4'-P energy: -22.134 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -14.691 flat angles P-C4'-P energy: -11.178 tors. eta vs tors. theta energy: -14.383 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: 1 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -168.440659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.440659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.493282 (E_RNA) where: Base-Base interactions energy: -95.892 where: short stacking energy: -47.763 Base-Backbone interact. energy: -0.238 local terms energy: -72.363245 where: bonds (distance) C4'-P energy: -19.123 bonds (distance) P-C4' energy: -20.650 flat angles C4'-P-C4' energy: -14.974 flat angles P-C4'-P energy: -10.857 tors. eta vs tors. theta energy: -6.759 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: 282 Temperature: 1.300000 Total energy: -150.437496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.437496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.550723 (E_RNA) where: Base-Base interactions energy: -68.531 where: short stacking energy: -42.018 Base-Backbone interact. energy: -0.311 local terms energy: -81.708246 where: bonds (distance) C4'-P energy: -18.297 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -17.567 flat angles P-C4'-P energy: -10.433 tors. eta vs tors. theta energy: -13.091 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: 10, replica: 2 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -135.019501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.019501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.133922 (E_RNA) where: Base-Base interactions energy: -66.527 where: short stacking energy: -42.230 Base-Backbone interact. energy: -0.132 local terms energy: -68.474324 where: bonds (distance) C4'-P energy: -20.868 bonds (distance) P-C4' energy: -10.301 flat angles C4'-P-C4' energy: -14.953 flat angles P-C4'-P energy: -12.912 tors. eta vs tors. theta energy: -9.441 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: 1, replica: 5 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -234.945449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.945449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.984713 (E_RNA) where: Base-Base interactions energy: -132.345 where: short stacking energy: -91.475 Base-Backbone interact. energy: -0.018 local terms energy: -102.620939 where: bonds (distance) C4'-P energy: -18.786 bonds (distance) P-C4' energy: -21.775 flat angles C4'-P-C4' energy: -21.815 flat angles P-C4'-P energy: -14.498 tors. eta vs tors. theta energy: -25.747 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: 6 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -217.643656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.643656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.643656 (E_RNA) where: Base-Base interactions energy: -122.952 where: short stacking energy: -81.770 Base-Backbone interact. energy: 0.345 local terms energy: -95.037288 where: bonds (distance) C4'-P energy: -13.938 bonds (distance) P-C4' energy: -23.673 flat angles C4'-P-C4' energy: -20.391 flat angles P-C4'-P energy: -18.851 tors. eta vs tors. theta energy: -18.184 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: 3, replica: 7 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -213.861347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.861347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.904920 (E_RNA) where: Base-Base interactions energy: -118.922 where: short stacking energy: -78.017 Base-Backbone interact. energy: -0.080 local terms energy: -94.902888 where: bonds (distance) C4'-P energy: -20.452 bonds (distance) P-C4' energy: -21.313 flat angles C4'-P-C4' energy: -19.083 flat angles P-C4'-P energy: -13.948 tors. eta vs tors. theta energy: -20.107 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: 4, replica: 4 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -200.990705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.990705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.992811 (E_RNA) where: Base-Base interactions energy: -109.886 where: short stacking energy: -70.003 Base-Backbone interact. energy: 0.706 local terms energy: -91.813014 where: bonds (distance) C4'-P energy: -20.723 bonds (distance) P-C4' energy: -17.294 flat angles C4'-P-C4' energy: -24.182 flat angles P-C4'-P energy: -12.475 tors. eta vs tors. theta energy: -17.138 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: 3 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -171.947665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.947665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.947665 (E_RNA) where: Base-Base interactions energy: -93.139 where: short stacking energy: -66.227 Base-Backbone interact. energy: -0.056 local terms energy: -78.752712 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -15.652 flat angles C4'-P-C4' energy: -13.011 flat angles P-C4'-P energy: -11.542 tors. eta vs tors. theta energy: -14.533 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: 6, replica: 10 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -178.693530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.693530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.731172 (E_RNA) where: Base-Base interactions energy: -107.834 where: short stacking energy: -62.977 Base-Backbone interact. energy: -0.320 local terms energy: -70.576650 where: bonds (distance) C4'-P energy: -11.790 bonds (distance) P-C4' energy: -18.630 flat angles C4'-P-C4' energy: -20.275 flat angles P-C4'-P energy: -7.874 tors. eta vs tors. theta energy: -12.009 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: 7, replica: 9 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -150.565765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.565765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.583119 (E_RNA) where: Base-Base interactions energy: -84.930 where: short stacking energy: -53.905 Base-Backbone interact. energy: -0.136 local terms energy: -65.516890 where: bonds (distance) C4'-P energy: -18.457 bonds (distance) P-C4' energy: -22.051 flat angles C4'-P-C4' energy: -14.753 flat angles P-C4'-P energy: -2.947 tors. eta vs tors. theta energy: -7.309 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: 283 Temperature: 1.250000 Total energy: -136.000712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.000712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.023846 (E_RNA) where: Base-Base interactions energy: -68.694 where: short stacking energy: -30.255 Base-Backbone interact. energy: 3.578 local terms energy: -70.907848 where: bonds (distance) C4'-P energy: -14.409 bonds (distance) P-C4' energy: -21.186 flat angles C4'-P-C4' energy: -22.042 flat angles P-C4'-P energy: -11.593 tors. eta vs tors. theta energy: -1.678 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: 283 Temperature: 1.300000 Total energy: -150.844543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.844543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.890025 (E_RNA) where: Base-Base interactions energy: -76.427 where: short stacking energy: -49.654 Base-Backbone interact. energy: -0.143 local terms energy: -74.319411 where: bonds (distance) C4'-P energy: -17.667 bonds (distance) P-C4' energy: -15.859 flat angles C4'-P-C4' energy: -18.147 flat angles P-C4'-P energy: -13.780 tors. eta vs tors. theta energy: -8.867 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: 2 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -129.200643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.200643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.260045 (E_RNA) where: Base-Base interactions energy: -61.980 where: short stacking energy: -31.577 Base-Backbone interact. energy: 1.267 local terms energy: -68.547240 where: bonds (distance) C4'-P energy: -16.700 bonds (distance) P-C4' energy: -21.012 flat angles C4'-P-C4' energy: -17.384 flat angles P-C4'-P energy: -13.062 tors. eta vs tors. theta energy: -0.389 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: 5 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -231.821893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.821893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.821893 (E_RNA) where: Base-Base interactions energy: -134.283 where: short stacking energy: -88.223 Base-Backbone interact. energy: -0.033 local terms energy: -97.506335 where: bonds (distance) C4'-P energy: -19.521 bonds (distance) P-C4' energy: -20.055 flat angles C4'-P-C4' energy: -21.586 flat angles P-C4'-P energy: -11.650 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: 2, replica: 6 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -217.942026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.942026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.341400 (E_RNA) where: Base-Base interactions energy: -114.041 where: short stacking energy: -72.236 Base-Backbone interact. energy: -0.080 local terms energy: -104.220439 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -23.866 flat angles C4'-P-C4' energy: -20.437 flat angles P-C4'-P energy: -15.491 tors. eta vs tors. theta energy: -21.280 Dist. restrs. and SS energy: 0.399 (S_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: 284 Temperature: 1.000000 Total energy: -214.016335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.016335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.016335 (E_RNA) where: Base-Base interactions energy: -122.588 where: short stacking energy: -75.154 Base-Backbone interact. energy: -0.683 local terms energy: -90.745260 where: bonds (distance) C4'-P energy: -16.970 bonds (distance) P-C4' energy: -19.303 flat angles C4'-P-C4' energy: -20.897 flat angles P-C4'-P energy: -15.304 tors. eta vs tors. theta energy: -18.271 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: 4, replica: 4 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -196.752155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.752155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.752155 (E_RNA) where: Base-Base interactions energy: -106.506 where: short stacking energy: -75.489 Base-Backbone interact. energy: -0.108 local terms energy: -90.137385 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -20.699 flat angles C4'-P-C4' energy: -19.910 flat angles P-C4'-P energy: -14.286 tors. eta vs tors. theta energy: -14.069 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: 10 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -187.375304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.375304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.538417 (E_RNA) where: Base-Base interactions energy: -104.174 where: short stacking energy: -60.034 Base-Backbone interact. energy: -0.172 local terms energy: -83.192876 where: bonds (distance) C4'-P energy: -15.245 bonds (distance) P-C4' energy: -17.640 flat angles C4'-P-C4' energy: -23.057 flat angles P-C4'-P energy: -14.967 tors. eta vs tors. theta energy: -12.284 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: 6, replica: 3 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -168.053609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.053609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.053609 (E_RNA) where: Base-Base interactions energy: -93.711 where: short stacking energy: -56.244 Base-Backbone interact. energy: -0.769 local terms energy: -73.574354 where: bonds (distance) C4'-P energy: -20.627 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -17.491 flat angles P-C4'-P energy: -6.026 tors. eta vs tors. theta energy: -8.632 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: 7, replica: 8 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -153.473337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.473337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.483220 (E_RNA) where: Base-Base interactions energy: -92.846 where: short stacking energy: -56.062 Base-Backbone interact. energy: 0.119 local terms energy: -60.757016 where: bonds (distance) C4'-P energy: -11.747 bonds (distance) P-C4' energy: -21.214 flat angles C4'-P-C4' energy: -15.324 flat angles P-C4'-P energy: -5.639 tors. eta vs tors. theta energy: -6.834 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: 284 Temperature: 1.250000 Total energy: -136.523144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.523144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.904706 (E_RNA) where: Base-Base interactions energy: -70.012 where: short stacking energy: -42.273 Base-Backbone interact. energy: 0.337 local terms energy: -75.228802 where: bonds (distance) C4'-P energy: -17.494 bonds (distance) P-C4' energy: -21.919 flat angles C4'-P-C4' energy: -20.706 flat angles P-C4'-P energy: -11.435 tors. eta vs tors. theta energy: -3.674 Dist. restrs. and SS energy: 8.382 (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: 2 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -140.142175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.142175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.187174 (E_RNA) where: Base-Base interactions energy: -69.739 where: short stacking energy: -41.399 Base-Backbone interact. energy: -0.333 local terms energy: -70.115353 where: bonds (distance) C4'-P energy: -19.415 bonds (distance) P-C4' energy: -16.107 flat angles C4'-P-C4' energy: -16.265 flat angles P-C4'-P energy: -7.426 tors. eta vs tors. theta energy: -10.902 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: 284 Temperature: 1.350000 Total energy: -135.589740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.589740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.746284 (E_RNA) where: Base-Base interactions energy: -68.345 where: short stacking energy: -35.949 Base-Backbone interact. energy: -0.118 local terms energy: -67.283164 where: bonds (distance) C4'-P energy: -13.999 bonds (distance) P-C4' energy: -21.367 flat angles C4'-P-C4' energy: -13.769 flat angles P-C4'-P energy: -13.664 tors. eta vs tors. theta energy: -4.485 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: 1, replica: 5 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -218.828787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.828787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.857087 (E_RNA) where: Base-Base interactions energy: -122.433 where: short stacking energy: -80.754 Base-Backbone interact. energy: -0.116 local terms energy: -96.308041 where: bonds (distance) C4'-P energy: -18.505 bonds (distance) P-C4' energy: -22.834 flat angles C4'-P-C4' energy: -20.057 flat angles P-C4'-P energy: -13.570 tors. eta vs tors. theta energy: -21.342 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: 6 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -241.448257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.448257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.448257 (E_RNA) where: Base-Base interactions energy: -140.431 where: short stacking energy: -94.382 Base-Backbone interact. energy: -0.043 local terms energy: -100.974688 where: bonds (distance) C4'-P energy: -17.025 bonds (distance) P-C4' energy: -18.312 flat angles C4'-P-C4' energy: -24.442 flat angles P-C4'-P energy: -11.744 tors. eta vs tors. theta energy: -29.451 Dist. restrs. and SS energy: 0.000 (S_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: -209.971443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.971443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.005271 (E_RNA) where: Base-Base interactions energy: -118.486 where: short stacking energy: -67.640 Base-Backbone interact. energy: -0.219 local terms energy: -91.300113 where: bonds (distance) C4'-P energy: -17.900 bonds (distance) P-C4' energy: -18.962 flat angles C4'-P-C4' energy: -24.094 flat angles P-C4'-P energy: -11.763 tors. eta vs tors. theta energy: -18.581 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: 4 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -202.115894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.115894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.389550 (E_RNA) where: Base-Base interactions energy: -111.267 where: short stacking energy: -66.557 Base-Backbone interact. energy: -0.104 local terms energy: -91.018111 where: bonds (distance) C4'-P energy: -17.838 bonds (distance) P-C4' energy: -16.288 flat angles C4'-P-C4' energy: -17.393 flat angles P-C4'-P energy: -17.531 tors. eta vs tors. theta energy: -21.967 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -176.816084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.816084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.985663 (E_RNA) where: Base-Base interactions energy: -83.688 where: short stacking energy: -51.256 Base-Backbone interact. energy: -0.757 local terms energy: -92.540413 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -24.644 flat angles P-C4'-P energy: -9.656 tors. eta vs tors. theta energy: -14.090 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: 6, replica: 8 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -172.615472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.615472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.615472 (E_RNA) where: Base-Base interactions energy: -87.914 where: short stacking energy: -58.318 Base-Backbone interact. energy: -1.174 local terms energy: -83.527111 where: bonds (distance) C4'-P energy: -17.383 bonds (distance) P-C4' energy: -21.001 flat angles C4'-P-C4' energy: -19.211 flat angles P-C4'-P energy: -13.218 tors. eta vs tors. theta energy: -12.714 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: 7, replica: 3 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -159.859617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.859617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.025382 (E_RNA) where: Base-Base interactions energy: -82.494 where: short stacking energy: -55.058 Base-Backbone interact. energy: -0.183 local terms energy: -77.347830 where: bonds (distance) C4'-P energy: -19.536 bonds (distance) P-C4' energy: -23.117 flat angles C4'-P-C4' energy: -18.410 flat angles P-C4'-P energy: -8.608 tors. eta vs tors. theta energy: -7.677 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: 8, replica: 2 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -176.266816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.266816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.352398 (E_RNA) where: Base-Base interactions energy: -97.196 where: short stacking energy: -48.855 Base-Backbone interact. energy: -0.347 local terms energy: -78.809456 where: bonds (distance) C4'-P energy: -20.885 bonds (distance) P-C4' energy: -16.777 flat angles C4'-P-C4' energy: -18.407 flat angles P-C4'-P energy: -12.378 tors. eta vs tors. theta energy: -10.362 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: 9, replica: 9 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -140.073533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.073533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.171433 (E_RNA) where: Base-Base interactions energy: -74.438 where: short stacking energy: -46.922 Base-Backbone interact. energy: -0.447 local terms energy: -65.287188 where: bonds (distance) C4'-P energy: -17.443 bonds (distance) P-C4' energy: -17.185 flat angles C4'-P-C4' energy: -16.567 flat angles P-C4'-P energy: -9.847 tors. eta vs tors. theta energy: -4.245 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: 10, replica: 1 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -131.150495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.150495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.156974 (E_RNA) where: Base-Base interactions energy: -67.497 where: short stacking energy: -36.960 Base-Backbone interact. energy: -0.598 local terms energy: -63.062091 where: bonds (distance) C4'-P energy: -20.408 bonds (distance) P-C4' energy: -18.635 flat angles C4'-P-C4' energy: -14.885 flat angles P-C4'-P energy: -6.766 tors. eta vs tors. theta energy: -2.367 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: 6 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -245.418120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.418120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.444505 (E_RNA) where: Base-Base interactions energy: -137.447 where: short stacking energy: -91.066 Base-Backbone interact. energy: -0.024 local terms energy: -107.973667 where: bonds (distance) C4'-P energy: -15.851 bonds (distance) P-C4' energy: -23.839 flat angles C4'-P-C4' energy: -24.405 flat angles P-C4'-P energy: -16.249 tors. eta vs tors. theta energy: -27.629 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: 5 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -222.743685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.743685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.743685 (E_RNA) where: Base-Base interactions energy: -123.754 where: short stacking energy: -80.615 Base-Backbone interact. energy: -0.640 local terms energy: -98.350161 where: bonds (distance) C4'-P energy: -19.766 bonds (distance) P-C4' energy: -22.236 flat angles C4'-P-C4' energy: -21.050 flat angles P-C4'-P energy: -11.978 tors. eta vs tors. theta energy: -23.320 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: 3, replica: 4 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -217.360821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.360821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.360821 (E_RNA) where: Base-Base interactions energy: -111.742 where: short stacking energy: -75.558 Base-Backbone interact. energy: -0.059 local terms energy: -105.559076 where: bonds (distance) C4'-P energy: -20.605 bonds (distance) P-C4' energy: -21.117 flat angles C4'-P-C4' energy: -25.494 flat angles P-C4'-P energy: -12.819 tors. eta vs tors. theta energy: -25.523 Dist. restrs. and SS energy: 0.000 (S_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: 286 Temperature: 1.050000 Total energy: -202.267304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.267304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.644254 (E_RNA) where: Base-Base interactions energy: -118.386 where: short stacking energy: -73.258 Base-Backbone interact. energy: -0.362 local terms energy: -83.896237 where: bonds (distance) C4'-P energy: -12.988 bonds (distance) P-C4' energy: -18.950 flat angles C4'-P-C4' energy: -18.054 flat angles P-C4'-P energy: -13.120 tors. eta vs tors. theta energy: -20.784 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -184.117369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.117369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.129968 (E_RNA) where: Base-Base interactions energy: -105.243 where: short stacking energy: -55.643 Base-Backbone interact. energy: 0.690 local terms energy: -79.577769 where: bonds (distance) C4'-P energy: -13.105 bonds (distance) P-C4' energy: -20.756 flat angles C4'-P-C4' energy: -20.824 flat angles P-C4'-P energy: -13.167 tors. eta vs tors. theta energy: -11.726 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: 286 Temperature: 1.150000 Total energy: -157.201907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.201907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.213488 (E_RNA) where: Base-Base interactions energy: -75.712 where: short stacking energy: -52.925 Base-Backbone interact. energy: -0.396 local terms energy: -81.105903 where: bonds (distance) C4'-P energy: -19.688 bonds (distance) P-C4' energy: -22.884 flat angles C4'-P-C4' energy: -17.575 flat angles P-C4'-P energy: -13.478 tors. eta vs tors. theta energy: -7.482 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: 7, replica: 2 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -189.290292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.290292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.307123 (E_RNA) where: Base-Base interactions energy: -95.420 where: short stacking energy: -52.897 Base-Backbone interact. energy: -0.058 local terms energy: -93.828586 where: bonds (distance) C4'-P energy: -22.027 bonds (distance) P-C4' energy: -21.096 flat angles C4'-P-C4' energy: -21.843 flat angles P-C4'-P energy: -12.761 tors. eta vs tors. theta energy: -16.103 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: 286 Temperature: 1.250000 Total energy: -152.104528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.104528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.104528 (E_RNA) where: Base-Base interactions energy: -85.222 where: short stacking energy: -53.697 Base-Backbone interact. energy: 4.557 local terms energy: -71.439522 where: bonds (distance) C4'-P energy: -11.746 bonds (distance) P-C4' energy: -14.400 flat angles C4'-P-C4' energy: -17.861 flat angles P-C4'-P energy: -15.959 tors. eta vs tors. theta energy: -11.473 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: 9, replica: 9 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -137.884308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.884308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.916656 (E_RNA) where: Base-Base interactions energy: -74.590 where: short stacking energy: -42.632 Base-Backbone interact. energy: -0.366 local terms energy: -62.960856 where: bonds (distance) C4'-P energy: -12.324 bonds (distance) P-C4' energy: -20.137 flat angles C4'-P-C4' energy: -16.050 flat angles P-C4'-P energy: -7.855 tors. eta vs tors. theta energy: -6.596 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: 1 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -141.630337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.630337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.774556 (E_RNA) where: Base-Base interactions energy: -58.862 where: short stacking energy: -36.032 Base-Backbone interact. energy: -0.079 local terms energy: -82.832981 where: bonds (distance) C4'-P energy: -19.807 bonds (distance) P-C4' energy: -18.277 flat angles C4'-P-C4' energy: -15.127 flat angles P-C4'-P energy: -17.452 tors. eta vs tors. theta energy: -12.171 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: 1, replica: 6 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -250.928076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.928076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.928076 (E_RNA) where: Base-Base interactions energy: -149.405 where: short stacking energy: -100.976 Base-Backbone interact. energy: -0.010 local terms energy: -101.513709 where: bonds (distance) C4'-P energy: -19.481 bonds (distance) P-C4' energy: -18.022 flat angles C4'-P-C4' energy: -20.718 flat angles P-C4'-P energy: -11.729 tors. eta vs tors. theta energy: -31.564 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: 4 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -223.926475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.926475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.946527 (E_RNA) where: Base-Base interactions energy: -121.362 where: short stacking energy: -72.703 Base-Backbone interact. energy: -0.018 local terms energy: -102.566100 where: bonds (distance) C4'-P energy: -17.941 bonds (distance) P-C4' energy: -22.098 flat angles C4'-P-C4' energy: -23.483 flat angles P-C4'-P energy: -19.902 tors. eta vs tors. theta energy: -19.141 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: 5 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -205.666052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.666052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.666052 (E_RNA) where: Base-Base interactions energy: -115.967 where: short stacking energy: -75.357 Base-Backbone interact. energy: -0.107 local terms energy: -89.592115 where: bonds (distance) C4'-P energy: -21.415 bonds (distance) P-C4' energy: -21.097 flat angles C4'-P-C4' energy: -16.857 flat angles P-C4'-P energy: -15.963 tors. eta vs tors. theta energy: -14.260 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: 4, replica: 10 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -200.430781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.430781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.430781 (E_RNA) where: Base-Base interactions energy: -107.717 where: short stacking energy: -65.387 Base-Backbone interact. energy: -0.055 local terms energy: -92.659457 where: bonds (distance) C4'-P energy: -21.050 bonds (distance) P-C4' energy: -19.220 flat angles C4'-P-C4' energy: -21.608 flat angles P-C4'-P energy: -17.201 tors. eta vs tors. theta energy: -13.580 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: 5, replica: 7 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -205.618900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.618900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.015918 (E_RNA) where: Base-Base interactions energy: -114.541 where: short stacking energy: -74.285 Base-Backbone interact. energy: 0.542 local terms energy: -92.016790 where: bonds (distance) C4'-P energy: -19.341 bonds (distance) P-C4' energy: -19.313 flat angles C4'-P-C4' energy: -18.447 flat angles P-C4'-P energy: -15.621 tors. eta vs tors. theta energy: -19.294 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -177.398168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.398168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.431378 (E_RNA) where: Base-Base interactions energy: -96.113 where: short stacking energy: -62.134 Base-Backbone interact. energy: -0.201 local terms energy: -81.117603 where: bonds (distance) C4'-P energy: -21.615 bonds (distance) P-C4' energy: -17.910 flat angles C4'-P-C4' energy: -16.157 flat angles P-C4'-P energy: -4.427 tors. eta vs tors. theta energy: -21.010 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: 8 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -156.779354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.779354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.779354 (E_RNA) where: Base-Base interactions energy: -85.480 where: short stacking energy: -52.478 Base-Backbone interact. energy: -0.081 local terms energy: -71.218157 where: bonds (distance) C4'-P energy: -19.872 bonds (distance) P-C4' energy: -17.295 flat angles C4'-P-C4' energy: -18.541 flat angles P-C4'-P energy: -9.778 tors. eta vs tors. theta energy: -5.733 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: 8, replica: 9 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -142.830510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.830510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.830510 (E_RNA) where: Base-Base interactions energy: -67.597 where: short stacking energy: -39.544 Base-Backbone interact. energy: -0.208 local terms energy: -75.025387 where: bonds (distance) C4'-P energy: -18.114 bonds (distance) P-C4' energy: -24.249 flat angles C4'-P-C4' energy: -17.334 flat angles P-C4'-P energy: -11.565 tors. eta vs tors. theta energy: -3.763 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -152.750369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.750369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.750369 (E_RNA) where: Base-Base interactions energy: -86.848 where: short stacking energy: -56.825 Base-Backbone interact. energy: -0.322 local terms energy: -65.580629 where: bonds (distance) C4'-P energy: -15.737 bonds (distance) P-C4' energy: -20.696 flat angles C4'-P-C4' energy: -17.508 flat angles P-C4'-P energy: -9.388 tors. eta vs tors. theta energy: -2.251 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: 10, replica: 1 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -121.176801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.176801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.264347 (E_RNA) where: Base-Base interactions energy: -61.691 where: short stacking energy: -35.016 Base-Backbone interact. energy: -0.162 local terms energy: -59.410792 where: bonds (distance) C4'-P energy: -15.574 bonds (distance) P-C4' energy: -14.578 flat angles C4'-P-C4' energy: -16.880 flat angles P-C4'-P energy: -11.708 tors. eta vs tors. theta energy: -0.671 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: 1, replica: 6 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -233.503932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.503932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.518782 (E_RNA) where: Base-Base interactions energy: -131.935 where: short stacking energy: -83.293 Base-Backbone interact. energy: -0.007 local terms energy: -101.576219 where: bonds (distance) C4'-P energy: -18.622 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -20.900 flat angles P-C4'-P energy: -13.013 tors. eta vs tors. theta energy: -24.086 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: 4 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -233.175814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.175814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.175814 (E_RNA) where: Base-Base interactions energy: -129.870 where: short stacking energy: -88.485 Base-Backbone interact. energy: -0.101 local terms energy: -103.205372 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -20.651 flat angles C4'-P-C4' energy: -20.303 flat angles P-C4'-P energy: -14.848 tors. eta vs tors. theta energy: -26.290 Dist. restrs. and SS energy: 0.000 (S_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: 288 Temperature: 1.000000 Total energy: -238.285958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.285958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.399823 (E_RNA) where: Base-Base interactions energy: -128.725 where: short stacking energy: -88.896 Base-Backbone interact. energy: -0.091 local terms energy: -109.583793 where: bonds (distance) C4'-P energy: -21.714 bonds (distance) P-C4' energy: -21.744 flat angles C4'-P-C4' energy: -22.610 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -27.195 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: 4, replica: 5 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -206.007568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.007568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.007568 (E_RNA) where: Base-Base interactions energy: -113.817 where: short stacking energy: -69.333 Base-Backbone interact. energy: -0.145 local terms energy: -92.045477 where: bonds (distance) C4'-P energy: -22.751 bonds (distance) P-C4' energy: -20.366 flat angles C4'-P-C4' energy: -17.785 flat angles P-C4'-P energy: -13.773 tors. eta vs tors. theta energy: -17.370 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: 5, replica: 2 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -177.592683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.592683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.592683 (E_RNA) where: Base-Base interactions energy: -100.324 where: short stacking energy: -60.618 Base-Backbone interact. energy: -0.297 local terms energy: -76.972006 where: bonds (distance) C4'-P energy: -17.850 bonds (distance) P-C4' energy: -14.659 flat angles C4'-P-C4' energy: -17.821 flat angles P-C4'-P energy: -15.640 tors. eta vs tors. theta energy: -11.003 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: 6, replica: 7 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -188.771726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.771726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.879256 (E_RNA) where: Base-Base interactions energy: -100.005 where: short stacking energy: -59.277 Base-Backbone interact. energy: -0.264 local terms energy: -88.610663 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -14.180 flat angles C4'-P-C4' energy: -22.236 flat angles P-C4'-P energy: -13.397 tors. eta vs tors. theta energy: -17.313 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: 8 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -167.544720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.544720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.544720 (E_RNA) where: Base-Base interactions energy: -90.412 where: short stacking energy: -57.460 Base-Backbone interact. energy: -0.035 local terms energy: -77.098180 where: bonds (distance) C4'-P energy: -15.732 bonds (distance) P-C4' energy: -22.767 flat angles C4'-P-C4' energy: -18.991 flat angles P-C4'-P energy: -10.932 tors. eta vs tors. theta energy: -8.675 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: 9 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -177.802043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.802043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.880503 (E_RNA) where: Base-Base interactions energy: -102.639 where: short stacking energy: -63.360 Base-Backbone interact. energy: -0.248 local terms energy: -74.993407 where: bonds (distance) C4'-P energy: -14.307 bonds (distance) P-C4' energy: -20.548 flat angles C4'-P-C4' energy: -17.186 flat angles P-C4'-P energy: -11.648 tors. eta vs tors. theta energy: -11.304 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: 288 Temperature: 1.300000 Total energy: -147.334318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.334318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.380909 (E_RNA) where: Base-Base interactions energy: -79.385 where: short stacking energy: -44.615 Base-Backbone interact. energy: -0.392 local terms energy: -67.604084 where: bonds (distance) C4'-P energy: -13.006 bonds (distance) P-C4' energy: -19.791 flat angles C4'-P-C4' energy: -20.277 flat angles P-C4'-P energy: -10.573 tors. eta vs tors. theta energy: -3.956 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: 3 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -144.080260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.080260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.082515 (E_RNA) where: Base-Base interactions energy: -78.468 where: short stacking energy: -48.455 Base-Backbone interact. energy: -0.108 local terms energy: -65.507174 where: bonds (distance) C4'-P energy: -15.039 bonds (distance) P-C4' energy: -17.170 flat angles C4'-P-C4' energy: -21.173 flat angles P-C4'-P energy: -4.773 tors. eta vs tors. theta energy: -7.351 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: 6 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -246.687967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.687967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.687967 (E_RNA) where: Base-Base interactions energy: -140.741 where: short stacking energy: -94.801 Base-Backbone interact. energy: -0.199 local terms energy: -105.747769 where: bonds (distance) C4'-P energy: -21.096 bonds (distance) P-C4' energy: -26.228 flat angles C4'-P-C4' energy: -24.231 flat angles P-C4'-P energy: -10.125 tors. eta vs tors. theta energy: -24.068 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: 2, replica: 4 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -221.873059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.873059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.873059 (E_RNA) where: Base-Base interactions energy: -124.113 where: short stacking energy: -74.183 Base-Backbone interact. energy: -0.694 local terms energy: -97.065937 where: bonds (distance) C4'-P energy: -23.269 bonds (distance) P-C4' energy: -22.112 flat angles C4'-P-C4' energy: -19.158 flat angles P-C4'-P energy: -14.665 tors. eta vs tors. theta energy: -17.862 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: 3, replica: 10 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -221.262426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.262426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.369807 (E_RNA) where: Base-Base interactions energy: -123.201 where: short stacking energy: -77.407 Base-Backbone interact. energy: -0.018 local terms energy: -98.150481 where: bonds (distance) C4'-P energy: -18.366 bonds (distance) P-C4' energy: -20.278 flat angles C4'-P-C4' energy: -21.541 flat angles P-C4'-P energy: -14.174 tors. eta vs tors. theta energy: -23.790 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: 4, replica: 2 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -196.302468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.302468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.302468 (E_RNA) where: Base-Base interactions energy: -113.442 where: short stacking energy: -70.144 Base-Backbone interact. energy: 0.261 local terms energy: -83.122032 where: bonds (distance) C4'-P energy: -18.164 bonds (distance) P-C4' energy: -18.795 flat angles C4'-P-C4' energy: -18.958 flat angles P-C4'-P energy: -7.590 tors. eta vs tors. theta energy: -19.615 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: 5 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -193.396404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.396404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.396404 (E_RNA) where: Base-Base interactions energy: -110.236 where: short stacking energy: -64.145 Base-Backbone interact. energy: -0.081 local terms energy: -83.080334 where: bonds (distance) C4'-P energy: -13.267 bonds (distance) P-C4' energy: -22.268 flat angles C4'-P-C4' energy: -21.625 flat angles P-C4'-P energy: -8.541 tors. eta vs tors. theta energy: -17.379 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -167.384892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.384892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.588120 (E_RNA) where: Base-Base interactions energy: -85.283 where: short stacking energy: -49.176 Base-Backbone interact. energy: -0.447 local terms energy: -81.857612 where: bonds (distance) C4'-P energy: -20.165 bonds (distance) P-C4' energy: -17.903 flat angles C4'-P-C4' energy: -20.897 flat angles P-C4'-P energy: -16.416 tors. eta vs tors. theta energy: -6.477 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: 7, replica: 8 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -160.744314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.744314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.750922 (E_RNA) where: Base-Base interactions energy: -84.173 where: short stacking energy: -44.004 Base-Backbone interact. energy: -0.113 local terms energy: -76.465529 where: bonds (distance) C4'-P energy: -18.708 bonds (distance) P-C4' energy: -16.567 flat angles C4'-P-C4' energy: -19.507 flat angles P-C4'-P energy: -13.523 tors. eta vs tors. theta energy: -8.159 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: 9 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -168.489120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.489120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.626864 (E_RNA) where: Base-Base interactions energy: -97.831 where: short stacking energy: -50.620 Base-Backbone interact. energy: -0.336 local terms energy: -70.459532 where: bonds (distance) C4'-P energy: -15.283 bonds (distance) P-C4' energy: -20.027 flat angles C4'-P-C4' energy: -12.829 flat angles P-C4'-P energy: -10.065 tors. eta vs tors. theta energy: -12.255 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: 9, replica: 1 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -154.078043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.078043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.142543 (E_RNA) where: Base-Base interactions energy: -86.692 where: short stacking energy: -48.274 Base-Backbone interact. energy: -0.101 local terms energy: -67.349783 where: bonds (distance) C4'-P energy: -14.411 bonds (distance) P-C4' energy: -13.315 flat angles C4'-P-C4' energy: -17.575 flat angles P-C4'-P energy: -13.698 tors. eta vs tors. theta energy: -8.351 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: 289 Temperature: 1.350000 Total energy: -159.731121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.731121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.731121 (E_RNA) where: Base-Base interactions energy: -81.447 where: short stacking energy: -46.220 Base-Backbone interact. energy: -0.557 local terms energy: -77.727543 where: bonds (distance) C4'-P energy: -15.507 bonds (distance) P-C4' energy: -17.235 flat angles C4'-P-C4' energy: -17.795 flat angles P-C4'-P energy: -15.198 tors. eta vs tors. theta energy: -11.992 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: 1, replica: 4 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -239.999360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.999360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.030493 (E_RNA) where: Base-Base interactions energy: -134.624 where: short stacking energy: -95.352 Base-Backbone interact. energy: -0.017 local terms energy: -105.390157 where: bonds (distance) C4'-P energy: -16.745 bonds (distance) P-C4' energy: -23.755 flat angles C4'-P-C4' energy: -21.827 flat angles P-C4'-P energy: -16.397 tors. eta vs tors. theta energy: -26.666 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: 6 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -222.402582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.402582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.529966 (E_RNA) where: Base-Base interactions energy: -130.105 where: short stacking energy: -87.185 Base-Backbone interact. energy: -0.110 local terms energy: -92.315560 where: bonds (distance) C4'-P energy: -12.436 bonds (distance) P-C4' energy: -19.940 flat angles C4'-P-C4' energy: -19.930 flat angles P-C4'-P energy: -16.697 tors. eta vs tors. theta energy: -23.312 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: 3, replica: 10 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -222.116235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.116235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.117287 (E_RNA) where: Base-Base interactions energy: -121.961 where: short stacking energy: -86.184 Base-Backbone interact. energy: -0.100 local terms energy: -100.056900 where: bonds (distance) C4'-P energy: -19.704 bonds (distance) P-C4' energy: -21.650 flat angles C4'-P-C4' energy: -22.374 flat angles P-C4'-P energy: -13.828 tors. eta vs tors. theta energy: -22.502 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: 2 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -194.189182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.189182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.471352 (E_RNA) where: Base-Base interactions energy: -111.338 where: short stacking energy: -65.131 Base-Backbone interact. energy: -0.303 local terms energy: -82.829991 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -17.489 flat angles C4'-P-C4' energy: -18.961 flat angles P-C4'-P energy: -10.669 tors. eta vs tors. theta energy: -14.167 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: 5, replica: 7 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -164.533821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.533821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.745010 (E_RNA) where: Base-Base interactions energy: -84.761 where: short stacking energy: -55.071 Base-Backbone interact. energy: -0.014 local terms energy: -79.970100 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -18.906 flat angles C4'-P-C4' energy: -18.968 flat angles P-C4'-P energy: -10.931 tors. eta vs tors. theta energy: -10.634 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: 6, replica: 5 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -154.712778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.712778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.712778 (E_RNA) where: Base-Base interactions energy: -71.667 where: short stacking energy: -41.886 Base-Backbone interact. energy: -0.217 local terms energy: -82.828558 where: bonds (distance) C4'-P energy: -19.104 bonds (distance) P-C4' energy: -19.645 flat angles C4'-P-C4' energy: -18.666 flat angles P-C4'-P energy: -12.198 tors. eta vs tors. theta energy: -13.215 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: 9 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -170.019590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.019590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.079139 (E_RNA) where: Base-Base interactions energy: -87.475 where: short stacking energy: -49.151 Base-Backbone interact. energy: -0.103 local terms energy: -82.501330 where: bonds (distance) C4'-P energy: -22.966 bonds (distance) P-C4' energy: -24.252 flat angles C4'-P-C4' energy: -15.103 flat angles P-C4'-P energy: -11.713 tors. eta vs tors. theta energy: -8.467 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: 8 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -171.228573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.228573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.242381 (E_RNA) where: Base-Base interactions energy: -106.300 where: short stacking energy: -53.329 Base-Backbone interact. energy: -0.321 local terms energy: -64.621028 where: bonds (distance) C4'-P energy: -15.397 bonds (distance) P-C4' energy: -19.773 flat angles C4'-P-C4' energy: -12.505 flat angles P-C4'-P energy: -10.413 tors. eta vs tors. theta energy: -6.533 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: 3 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -151.636150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.636150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.636150 (E_RNA) where: Base-Base interactions energy: -79.298 where: short stacking energy: -46.812 Base-Backbone interact. energy: -0.194 local terms energy: -72.144007 where: bonds (distance) C4'-P energy: -20.942 bonds (distance) P-C4' energy: -21.232 flat angles C4'-P-C4' energy: -8.937 flat angles P-C4'-P energy: -14.909 tors. eta vs tors. theta energy: -6.124 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: 10, replica: 1 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -137.682514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.682514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.866217 (E_RNA) where: Base-Base interactions energy: -69.613 where: short stacking energy: -34.976 Base-Backbone interact. energy: -0.287 local terms energy: -67.966179 where: bonds (distance) C4'-P energy: -17.246 bonds (distance) P-C4' energy: -19.061 flat angles C4'-P-C4' energy: -15.760 flat angles P-C4'-P energy: -13.023 tors. eta vs tors. theta energy: -2.875 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: 4 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -240.796576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.796576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.796576 (E_RNA) where: Base-Base interactions energy: -143.343 where: short stacking energy: -89.959 Base-Backbone interact. energy: -0.480 local terms energy: -96.974253 where: bonds (distance) C4'-P energy: -19.966 bonds (distance) P-C4' energy: -20.648 flat angles C4'-P-C4' energy: -21.390 flat angles P-C4'-P energy: -14.657 tors. eta vs tors. theta energy: -20.313 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: 6 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -222.590218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.590218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.618369 (E_RNA) where: Base-Base interactions energy: -117.673 where: short stacking energy: -71.944 Base-Backbone interact. energy: -0.215 local terms energy: -104.729924 where: bonds (distance) C4'-P energy: -18.947 bonds (distance) P-C4' energy: -23.110 flat angles C4'-P-C4' energy: -24.759 flat angles P-C4'-P energy: -17.034 tors. eta vs tors. theta energy: -20.881 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: 291 Temperature: 1.000000 Total energy: -187.156916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.156916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.474836 (E_RNA) where: Base-Base interactions energy: -101.415 where: short stacking energy: -65.972 Base-Backbone interact. energy: -0.194 local terms energy: -85.866295 where: bonds (distance) C4'-P energy: -17.812 bonds (distance) P-C4' energy: -20.368 flat angles C4'-P-C4' energy: -16.542 flat angles P-C4'-P energy: -14.065 tors. eta vs tors. theta energy: -17.080 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: 4, replica: 2 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -197.284885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.284885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.286658 (E_RNA) where: Base-Base interactions energy: -101.180 where: short stacking energy: -65.597 Base-Backbone interact. energy: -0.206 local terms energy: -95.900842 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -19.711 flat angles C4'-P-C4' energy: -23.581 flat angles P-C4'-P energy: -15.262 tors. eta vs tors. theta energy: -15.087 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: 7 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -167.353275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.353275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.353275 (E_RNA) where: Base-Base interactions energy: -89.278 where: short stacking energy: -60.975 Base-Backbone interact. energy: 0.514 local terms energy: -78.588426 where: bonds (distance) C4'-P energy: -15.133 bonds (distance) P-C4' energy: -21.040 flat angles C4'-P-C4' energy: -16.279 flat angles P-C4'-P energy: -14.533 tors. eta vs tors. theta energy: -11.604 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: 6, replica: 9 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -181.581405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.581405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.834629 (E_RNA) where: Base-Base interactions energy: -98.612 where: short stacking energy: -65.724 Base-Backbone interact. energy: -0.083 local terms energy: -83.139542 where: bonds (distance) C4'-P energy: -17.341 bonds (distance) P-C4' energy: -20.481 flat angles C4'-P-C4' energy: -18.511 flat angles P-C4'-P energy: -10.239 tors. eta vs tors. theta energy: -16.568 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: 7, replica: 5 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -160.788813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.788813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.890114 (E_RNA) where: Base-Base interactions energy: -73.484 where: short stacking energy: -44.918 Base-Backbone interact. energy: -0.189 local terms energy: -87.217365 where: bonds (distance) C4'-P energy: -21.855 bonds (distance) P-C4' energy: -19.573 flat angles C4'-P-C4' energy: -22.176 flat angles P-C4'-P energy: -9.889 tors. eta vs tors. theta energy: -13.725 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: 8, replica: 3 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -152.360547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.360547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.367835 (E_RNA) where: Base-Base interactions energy: -78.889 where: short stacking energy: -45.819 Base-Backbone interact. energy: -0.394 local terms energy: -73.085155 where: bonds (distance) C4'-P energy: -20.337 bonds (distance) P-C4' energy: -15.705 flat angles C4'-P-C4' energy: -16.851 flat angles P-C4'-P energy: -9.344 tors. eta vs tors. theta energy: -10.848 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: 8 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -148.760917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.760917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.774417 (E_RNA) where: Base-Base interactions energy: -75.662 where: short stacking energy: -40.456 Base-Backbone interact. energy: -0.936 local terms energy: -72.176478 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -16.688 flat angles C4'-P-C4' energy: -15.616 flat angles P-C4'-P energy: -15.775 tors. eta vs tors. theta energy: -2.004 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: 291 Temperature: 1.350000 Total energy: -131.053184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.053184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.053184 (E_RNA) where: Base-Base interactions energy: -58.060 where: short stacking energy: -36.673 Base-Backbone interact. energy: -0.442 local terms energy: -72.550572 where: bonds (distance) C4'-P energy: -17.503 bonds (distance) P-C4' energy: -17.197 flat angles C4'-P-C4' energy: -19.510 flat angles P-C4'-P energy: -16.622 tors. eta vs tors. theta energy: -1.719 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: 1, replica: 6 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -234.374555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.374555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.374555 (E_RNA) where: Base-Base interactions energy: -131.098 where: short stacking energy: -84.950 Base-Backbone interact. energy: -0.006 local terms energy: -103.270126 where: bonds (distance) C4'-P energy: -17.925 bonds (distance) P-C4' energy: -23.091 flat angles C4'-P-C4' energy: -20.378 flat angles P-C4'-P energy: -17.397 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: 2, replica: 4 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -234.183342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.183342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.192765 (E_RNA) where: Base-Base interactions energy: -132.879 where: short stacking energy: -79.026 Base-Backbone interact. energy: -1.539 local terms energy: -99.775115 where: bonds (distance) C4'-P energy: -19.875 bonds (distance) P-C4' energy: -20.846 flat angles C4'-P-C4' energy: -20.268 flat angles P-C4'-P energy: -15.540 tors. eta vs tors. theta energy: -23.246 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: 292 Temperature: 1.000000 Total energy: -212.668298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.668298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.717902 (E_RNA) where: Base-Base interactions energy: -114.007 where: short stacking energy: -80.873 Base-Backbone interact. energy: -0.118 local terms energy: -98.593752 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -18.810 flat angles C4'-P-C4' energy: -18.680 flat angles P-C4'-P energy: -15.689 tors. eta vs tors. theta energy: -24.033 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: 4, replica: 10 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -197.426308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.426308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.426308 (E_RNA) where: Base-Base interactions energy: -109.939 where: short stacking energy: -59.597 Base-Backbone interact. energy: -0.148 local terms energy: -87.339297 where: bonds (distance) C4'-P energy: -21.693 bonds (distance) P-C4' energy: -19.683 flat angles C4'-P-C4' energy: -22.696 flat angles P-C4'-P energy: -8.359 tors. eta vs tors. theta energy: -14.908 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: 5, replica: 9 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -171.502305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.502305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.502305 (E_RNA) where: Base-Base interactions energy: -95.325 where: short stacking energy: -57.387 Base-Backbone interact. energy: 0.271 local terms energy: -76.448204 where: bonds (distance) C4'-P energy: -21.674 bonds (distance) P-C4' energy: -19.060 flat angles C4'-P-C4' energy: -18.788 flat angles P-C4'-P energy: -7.464 tors. eta vs tors. theta energy: -9.461 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -161.472113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.472113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.531926 (E_RNA) where: Base-Base interactions energy: -76.596 where: short stacking energy: -46.544 Base-Backbone interact. energy: -0.393 local terms energy: -84.543283 where: bonds (distance) C4'-P energy: -17.268 bonds (distance) P-C4' energy: -20.502 flat angles C4'-P-C4' energy: -21.962 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -6.198 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: 3 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -172.900094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.900094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.900094 (E_RNA) where: Base-Base interactions energy: -92.665 where: short stacking energy: -54.287 Base-Backbone interact. energy: -0.084 local terms energy: -80.150872 where: bonds (distance) C4'-P energy: -19.353 bonds (distance) P-C4' energy: -21.348 flat angles C4'-P-C4' energy: -15.975 flat angles P-C4'-P energy: -8.705 tors. eta vs tors. theta energy: -14.770 Dist. restrs. and SS energy: 0.000 (S_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: -169.210971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.210971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.211756 (E_RNA) where: Base-Base interactions energy: -95.607 where: short stacking energy: -51.908 Base-Backbone interact. energy: -0.106 local terms energy: -73.498541 where: bonds (distance) C4'-P energy: -23.907 bonds (distance) P-C4' energy: -13.892 flat angles C4'-P-C4' energy: -20.754 flat angles P-C4'-P energy: -5.287 tors. eta vs tors. theta energy: -9.659 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: 292 Temperature: 1.300000 Total energy: -130.264206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.264206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.299605 (E_RNA) where: Base-Base interactions energy: -64.627 where: short stacking energy: -32.968 Base-Backbone interact. energy: 0.675 local terms energy: -66.347527 where: bonds (distance) C4'-P energy: -15.585 bonds (distance) P-C4' energy: -23.235 flat angles C4'-P-C4' energy: -18.632 flat angles P-C4'-P energy: -10.881 tors. eta vs tors. theta energy: 1.986 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: 8 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -130.567998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.567998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.590000 (E_RNA) where: Base-Base interactions energy: -72.272 where: short stacking energy: -39.273 Base-Backbone interact. energy: 1.002 local terms energy: -59.320026 where: bonds (distance) C4'-P energy: -16.533 bonds (distance) P-C4' energy: -17.656 flat angles C4'-P-C4' energy: -13.324 flat angles P-C4'-P energy: -10.513 tors. eta vs tors. theta energy: -1.293 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: 1, replica: 6 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -226.780211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.780211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.785395 (E_RNA) where: Base-Base interactions energy: -118.187 where: short stacking energy: -73.297 Base-Backbone interact. energy: -0.038 local terms energy: -108.559968 where: bonds (distance) C4'-P energy: -22.002 bonds (distance) P-C4' energy: -23.581 flat angles C4'-P-C4' energy: -23.792 flat angles P-C4'-P energy: -16.992 tors. eta vs tors. theta energy: -22.194 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: 4 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -221.779145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.779145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.058889 (E_RNA) where: Base-Base interactions energy: -128.129 where: short stacking energy: -74.692 Base-Backbone interact. energy: -0.211 local terms energy: -93.718662 where: bonds (distance) C4'-P energy: -19.688 bonds (distance) P-C4' energy: -17.672 flat angles C4'-P-C4' energy: -19.984 flat angles P-C4'-P energy: -16.478 tors. eta vs tors. theta energy: -19.897 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: 3, replica: 2 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -192.964827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.964827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.991772 (E_RNA) where: Base-Base interactions energy: -103.193 where: short stacking energy: -66.966 Base-Backbone interact. energy: -0.423 local terms energy: -89.375914 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -16.337 flat angles C4'-P-C4' energy: -19.896 flat angles P-C4'-P energy: -16.897 tors. eta vs tors. theta energy: -15.026 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: 10 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -201.750927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.750927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.783142 (E_RNA) where: Base-Base interactions energy: -111.362 where: short stacking energy: -67.279 Base-Backbone interact. energy: -0.104 local terms energy: -90.317075 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -20.303 flat angles C4'-P-C4' energy: -21.633 flat angles P-C4'-P energy: -10.538 tors. eta vs tors. theta energy: -16.105 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: 9 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -165.013378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.013378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.013378 (E_RNA) where: Base-Base interactions energy: -96.706 where: short stacking energy: -58.267 Base-Backbone interact. energy: -0.226 local terms energy: -68.081842 where: bonds (distance) C4'-P energy: -18.902 bonds (distance) P-C4' energy: -8.242 flat angles C4'-P-C4' energy: -16.519 flat angles P-C4'-P energy: -13.575 tors. eta vs tors. theta energy: -10.844 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: 3 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -163.827384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.827384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.885774 (E_RNA) where: Base-Base interactions energy: -89.011 where: short stacking energy: -49.193 Base-Backbone interact. energy: -0.258 local terms energy: -74.616799 where: bonds (distance) C4'-P energy: -12.655 bonds (distance) P-C4' energy: -20.069 flat angles C4'-P-C4' energy: -16.633 flat angles P-C4'-P energy: -15.430 tors. eta vs tors. theta energy: -9.830 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: 7 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -185.091886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.091886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.310001 (E_RNA) where: Base-Base interactions energy: -95.228 where: short stacking energy: -58.634 Base-Backbone interact. energy: -0.011 local terms energy: -90.070971 where: bonds (distance) C4'-P energy: -18.199 bonds (distance) P-C4' energy: -22.581 flat angles C4'-P-C4' energy: -24.249 flat angles P-C4'-P energy: -10.009 tors. eta vs tors. theta energy: -15.034 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -164.934499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.934499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.934499 (E_RNA) where: Base-Base interactions energy: -76.704 where: short stacking energy: -46.827 Base-Backbone interact. energy: -0.041 local terms energy: -88.189467 where: bonds (distance) C4'-P energy: -24.527 bonds (distance) P-C4' energy: -14.713 flat angles C4'-P-C4' energy: -23.153 flat angles P-C4'-P energy: -15.876 tors. eta vs tors. theta energy: -9.921 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: 9, replica: 5 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -152.711964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.711964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.961797 (E_RNA) where: Base-Base interactions energy: -77.212 where: short stacking energy: -50.815 Base-Backbone interact. energy: 2.193 local terms energy: -77.942403 where: bonds (distance) C4'-P energy: -14.104 bonds (distance) P-C4' energy: -23.300 flat angles C4'-P-C4' energy: -18.000 flat angles P-C4'-P energy: -11.184 tors. eta vs tors. theta energy: -11.355 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: 10, replica: 8 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -144.708669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.708669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.708669 (E_RNA) where: Base-Base interactions energy: -78.460 where: short stacking energy: -45.099 Base-Backbone interact. energy: -0.221 local terms energy: -66.027027 where: bonds (distance) C4'-P energy: -16.900 bonds (distance) P-C4' energy: -15.108 flat angles C4'-P-C4' energy: -19.713 flat angles P-C4'-P energy: -10.375 tors. eta vs tors. theta energy: -3.930 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: 1, replica: 4 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -218.563456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.563456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.563456 (E_RNA) where: Base-Base interactions energy: -118.331 where: short stacking energy: -77.349 Base-Backbone interact. energy: -0.085 local terms energy: -100.146776 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -21.425 flat angles C4'-P-C4' energy: -21.462 flat angles P-C4'-P energy: -14.947 tors. eta vs tors. theta energy: -19.975 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: 2, replica: 6 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -213.861098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.861098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.040821 (E_RNA) where: Base-Base interactions energy: -121.144 where: short stacking energy: -74.028 Base-Backbone interact. energy: -0.795 local terms energy: -92.101800 where: bonds (distance) C4'-P energy: -19.660 bonds (distance) P-C4' energy: -20.461 flat angles C4'-P-C4' energy: -24.130 flat angles P-C4'-P energy: -10.981 tors. eta vs tors. theta energy: -16.871 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: 10 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -205.698078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.698078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.702089 (E_RNA) where: Base-Base interactions energy: -111.137 where: short stacking energy: -67.086 Base-Backbone interact. energy: -0.107 local terms energy: -94.457884 where: bonds (distance) C4'-P energy: -19.567 bonds (distance) P-C4' energy: -21.612 flat angles C4'-P-C4' energy: -19.488 flat angles P-C4'-P energy: -16.692 tors. eta vs tors. theta energy: -17.099 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: 2 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -209.109208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.109208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.109208 (E_RNA) where: Base-Base interactions energy: -120.255 where: short stacking energy: -80.511 Base-Backbone interact. energy: -0.265 local terms energy: -88.589316 where: bonds (distance) C4'-P energy: -16.087 bonds (distance) P-C4' energy: -22.786 flat angles C4'-P-C4' energy: -11.944 flat angles P-C4'-P energy: -14.699 tors. eta vs tors. theta energy: -23.073 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: 3 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -180.051487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.051487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.077714 (E_RNA) where: Base-Base interactions energy: -94.920 where: short stacking energy: -55.849 Base-Backbone interact. energy: -0.019 local terms energy: -85.138658 where: bonds (distance) C4'-P energy: -19.748 bonds (distance) P-C4' energy: -18.713 flat angles C4'-P-C4' energy: -21.117 flat angles P-C4'-P energy: -14.170 tors. eta vs tors. theta energy: -11.392 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: 294 Temperature: 1.150000 Total energy: -168.471206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.471206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.561237 (E_RNA) where: Base-Base interactions energy: -88.535 where: short stacking energy: -46.271 Base-Backbone interact. energy: -0.369 local terms energy: -79.657023 where: bonds (distance) C4'-P energy: -21.031 bonds (distance) P-C4' energy: -16.022 flat angles C4'-P-C4' energy: -19.645 flat angles P-C4'-P energy: -10.528 tors. eta vs tors. theta energy: -12.431 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: 7 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -185.751033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.751033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.751033 (E_RNA) where: Base-Base interactions energy: -104.162 where: short stacking energy: -60.696 Base-Backbone interact. energy: -0.181 local terms energy: -81.407724 where: bonds (distance) C4'-P energy: -19.993 bonds (distance) P-C4' energy: -18.259 flat angles C4'-P-C4' energy: -15.950 flat angles P-C4'-P energy: -9.995 tors. eta vs tors. theta energy: -17.210 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: 8, replica: 1 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -156.176692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.176692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.187749 (E_RNA) where: Base-Base interactions energy: -86.007 where: short stacking energy: -47.435 Base-Backbone interact. energy: -0.427 local terms energy: -69.754380 where: bonds (distance) C4'-P energy: -17.710 bonds (distance) P-C4' energy: -20.587 flat angles C4'-P-C4' energy: -12.234 flat angles P-C4'-P energy: -11.391 tors. eta vs tors. theta energy: -7.832 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: 8 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -137.341623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.341623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.341671 (E_RNA) where: Base-Base interactions energy: -58.793 where: short stacking energy: -31.290 Base-Backbone interact. energy: -0.483 local terms energy: -78.065954 where: bonds (distance) C4'-P energy: -22.450 bonds (distance) P-C4' energy: -19.348 flat angles C4'-P-C4' energy: -16.162 flat angles P-C4'-P energy: -14.150 tors. eta vs tors. theta energy: -5.957 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: 10, replica: 5 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -132.904460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.904460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.926608 (E_RNA) where: Base-Base interactions energy: -68.007 where: short stacking energy: -39.028 Base-Backbone interact. energy: 0.283 local terms energy: -65.202651 where: bonds (distance) C4'-P energy: -13.061 bonds (distance) P-C4' energy: -19.248 flat angles C4'-P-C4' energy: -15.284 flat angles P-C4'-P energy: -8.600 tors. eta vs tors. theta energy: -9.010 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: 4 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -232.131975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.131975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.131975 (E_RNA) where: Base-Base interactions energy: -128.794 where: short stacking energy: -84.380 Base-Backbone interact. energy: -0.113 local terms energy: -103.225098 where: bonds (distance) C4'-P energy: -21.221 bonds (distance) P-C4' energy: -22.349 flat angles C4'-P-C4' energy: -23.926 flat angles P-C4'-P energy: -13.890 tors. eta vs tors. theta energy: -21.840 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: 2, replica: 10 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -222.428391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.428391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.428391 (E_RNA) where: Base-Base interactions energy: -127.900 where: short stacking energy: -83.019 Base-Backbone interact. energy: -0.170 local terms energy: -94.358064 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -19.192 flat angles C4'-P-C4' energy: -18.418 flat angles P-C4'-P energy: -14.178 tors. eta vs tors. theta energy: -19.347 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: 3, replica: 6 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -211.579352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.579352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.579352 (E_RNA) where: Base-Base interactions energy: -122.645 where: short stacking energy: -79.271 Base-Backbone interact. energy: -0.052 local terms energy: -88.882452 where: bonds (distance) C4'-P energy: -17.565 bonds (distance) P-C4' energy: -19.734 flat angles C4'-P-C4' energy: -16.363 flat angles P-C4'-P energy: -11.769 tors. eta vs tors. theta energy: -23.451 Dist. restrs. and SS energy: 0.000 (S_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: 295 Temperature: 1.050000 Total energy: -223.189895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.189895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.217511 (E_RNA) where: Base-Base interactions energy: -126.015 where: short stacking energy: -78.902 Base-Backbone interact. energy: -0.200 local terms energy: -97.002109 where: bonds (distance) C4'-P energy: -21.050 bonds (distance) P-C4' energy: -20.388 flat angles C4'-P-C4' energy: -23.817 flat angles P-C4'-P energy: -12.664 tors. eta vs tors. theta energy: -19.084 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: 295 Temperature: 1.100000 Total energy: -168.510534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.510534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.550630 (E_RNA) where: Base-Base interactions energy: -84.236 where: short stacking energy: -52.638 Base-Backbone interact. energy: -0.705 local terms energy: -83.609415 where: bonds (distance) C4'-P energy: -18.421 bonds (distance) P-C4' energy: -22.954 flat angles C4'-P-C4' energy: -18.598 flat angles P-C4'-P energy: -10.942 tors. eta vs tors. theta energy: -12.694 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: 7 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -179.030671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.030671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.030671 (E_RNA) where: Base-Base interactions energy: -91.856 where: short stacking energy: -61.801 Base-Backbone interact. energy: -0.804 local terms energy: -86.370094 where: bonds (distance) C4'-P energy: -20.227 bonds (distance) P-C4' energy: -21.690 flat angles C4'-P-C4' energy: -18.010 flat angles P-C4'-P energy: -14.488 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: 7, replica: 9 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -153.360366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.360366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.360366 (E_RNA) where: Base-Base interactions energy: -76.248 where: short stacking energy: -40.804 Base-Backbone interact. energy: -0.154 local terms energy: -76.958535 where: bonds (distance) C4'-P energy: -20.890 bonds (distance) P-C4' energy: -20.230 flat angles C4'-P-C4' energy: -18.079 flat angles P-C4'-P energy: -10.330 tors. eta vs tors. theta energy: -7.430 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: 8, replica: 1 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -157.892183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.892183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.892183 (E_RNA) where: Base-Base interactions energy: -80.566 where: short stacking energy: -49.471 Base-Backbone interact. energy: -0.118 local terms energy: -77.207768 where: bonds (distance) C4'-P energy: -18.327 bonds (distance) P-C4' energy: -19.384 flat angles C4'-P-C4' energy: -16.164 flat angles P-C4'-P energy: -13.586 tors. eta vs tors. theta energy: -9.746 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: 9, replica: 8 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -151.475353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.475353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.505388 (E_RNA) where: Base-Base interactions energy: -67.425 where: short stacking energy: -39.254 Base-Backbone interact. energy: -0.411 local terms energy: -83.669311 where: bonds (distance) C4'-P energy: -18.687 bonds (distance) P-C4' energy: -20.306 flat angles C4'-P-C4' energy: -20.065 flat angles P-C4'-P energy: -15.088 tors. eta vs tors. theta energy: -9.524 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: 5 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -142.458954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.458954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.458954 (E_RNA) where: Base-Base interactions energy: -79.122 where: short stacking energy: -37.555 Base-Backbone interact. energy: -0.076 local terms energy: -63.260885 where: bonds (distance) C4'-P energy: -10.988 bonds (distance) P-C4' energy: -18.183 flat angles C4'-P-C4' energy: -18.198 flat angles P-C4'-P energy: -11.618 tors. eta vs tors. theta energy: -4.274 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: 1, replica: 10 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -215.269912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.269912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.453635 (E_RNA) where: Base-Base interactions energy: -123.407 where: short stacking energy: -77.184 Base-Backbone interact. energy: -0.173 local terms energy: -91.873353 where: bonds (distance) C4'-P energy: -18.827 bonds (distance) P-C4' energy: -19.651 flat angles C4'-P-C4' energy: -22.861 flat angles P-C4'-P energy: -11.849 tors. eta vs tors. theta energy: -18.686 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: 2, replica: 4 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -232.321697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.321697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.343770 (E_RNA) where: Base-Base interactions energy: -129.949 where: short stacking energy: -91.469 Base-Backbone interact. energy: -0.015 local terms energy: -102.379880 where: bonds (distance) C4'-P energy: -19.366 bonds (distance) P-C4' energy: -20.660 flat angles C4'-P-C4' energy: -23.590 flat angles P-C4'-P energy: -11.587 tors. eta vs tors. theta energy: -27.177 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: 3, replica: 2 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -188.819018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.819018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.941759 (E_RNA) where: Base-Base interactions energy: -95.743 where: short stacking energy: -59.244 Base-Backbone interact. energy: -1.041 local terms energy: -92.158456 where: bonds (distance) C4'-P energy: -18.579 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -22.899 flat angles P-C4'-P energy: -12.588 tors. eta vs tors. theta energy: -14.156 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: 4, replica: 6 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -198.283575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.283575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.283575 (E_RNA) where: Base-Base interactions energy: -108.171 where: short stacking energy: -69.349 Base-Backbone interact. energy: -0.171 local terms energy: -89.941588 where: bonds (distance) C4'-P energy: -20.359 bonds (distance) P-C4' energy: -18.895 flat angles C4'-P-C4' energy: -21.464 flat angles P-C4'-P energy: -11.254 tors. eta vs tors. theta energy: -17.969 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: 5, replica: 7 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -179.109821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.109821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.143320 (E_RNA) where: Base-Base interactions energy: -99.470 where: short stacking energy: -62.688 Base-Backbone interact. energy: -0.163 local terms energy: -79.509775 where: bonds (distance) C4'-P energy: -15.467 bonds (distance) P-C4' energy: -20.643 flat angles C4'-P-C4' energy: -17.186 flat angles P-C4'-P energy: -8.911 tors. eta vs tors. theta energy: -17.303 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: 3 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -165.193184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.193184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.193184 (E_RNA) where: Base-Base interactions energy: -85.958 where: short stacking energy: -47.371 Base-Backbone interact. energy: -0.085 local terms energy: -79.150306 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -17.704 flat angles C4'-P-C4' energy: -15.939 flat angles P-C4'-P energy: -13.158 tors. eta vs tors. theta energy: -10.704 Dist. restrs. and SS energy: 0.000 (S_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: 296 Temperature: 1.200000 Total energy: -165.649172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.649172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.649172 (E_RNA) where: Base-Base interactions energy: -93.250 where: short stacking energy: -63.519 Base-Backbone interact. energy: -0.180 local terms energy: -72.218879 where: bonds (distance) C4'-P energy: -14.692 bonds (distance) P-C4' energy: -19.993 flat angles C4'-P-C4' energy: -19.396 flat angles P-C4'-P energy: -6.118 tors. eta vs tors. theta energy: -12.020 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: 9 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -150.074281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.074281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.074281 (E_RNA) where: Base-Base interactions energy: -70.999 where: short stacking energy: -46.757 Base-Backbone interact. energy: -0.346 local terms energy: -78.729435 where: bonds (distance) C4'-P energy: -16.331 bonds (distance) P-C4' energy: -21.453 flat angles C4'-P-C4' energy: -19.187 flat angles P-C4'-P energy: -12.733 tors. eta vs tors. theta energy: -9.025 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: 9, replica: 5 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -137.136485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.136485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.196978 (E_RNA) where: Base-Base interactions energy: -67.485 where: short stacking energy: -40.448 Base-Backbone interact. energy: 0.055 local terms energy: -69.767255 where: bonds (distance) C4'-P energy: -14.957 bonds (distance) P-C4' energy: -18.681 flat angles C4'-P-C4' energy: -16.455 flat angles P-C4'-P energy: -12.455 tors. eta vs tors. theta energy: -7.219 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: 8 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -145.863218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.863218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.876874 (E_RNA) where: Base-Base interactions energy: -76.191 where: short stacking energy: -37.789 Base-Backbone interact. energy: -0.607 local terms energy: -69.079440 where: bonds (distance) C4'-P energy: -19.407 bonds (distance) P-C4' energy: -17.590 flat angles C4'-P-C4' energy: -19.942 flat angles P-C4'-P energy: -3.700 tors. eta vs tors. theta energy: -8.442 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: 10 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -236.437767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.437767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.467253 (E_RNA) where: Base-Base interactions energy: -132.460 where: short stacking energy: -89.190 Base-Backbone interact. energy: -0.298 local terms energy: -103.709723 where: bonds (distance) C4'-P energy: -22.888 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -23.273 flat angles P-C4'-P energy: -12.973 tors. eta vs tors. theta energy: -21.137 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: 297 Temperature: 0.950000 Total energy: -221.038689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.038689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.108561 (E_RNA) where: Base-Base interactions energy: -121.849 where: short stacking energy: -85.106 Base-Backbone interact. energy: -0.026 local terms energy: -99.233333 where: bonds (distance) C4'-P energy: -19.461 bonds (distance) P-C4' energy: -22.229 flat angles C4'-P-C4' energy: -22.207 flat angles P-C4'-P energy: -8.858 tors. eta vs tors. theta energy: -26.479 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: 2 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -193.514884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.514884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.577442 (E_RNA) where: Base-Base interactions energy: -105.917 where: short stacking energy: -75.600 Base-Backbone interact. energy: 0.674 local terms energy: -88.334881 where: bonds (distance) C4'-P energy: -20.933 bonds (distance) P-C4' energy: -14.137 flat angles C4'-P-C4' energy: -20.359 flat angles P-C4'-P energy: -14.289 tors. eta vs tors. theta energy: -18.617 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: 297 Temperature: 1.050000 Total energy: -184.427100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.427100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.653935 (E_RNA) where: Base-Base interactions energy: -94.817 where: short stacking energy: -70.955 Base-Backbone interact. energy: 0.008 local terms energy: -89.844478 where: bonds (distance) C4'-P energy: -19.847 bonds (distance) P-C4' energy: -20.719 flat angles C4'-P-C4' energy: -22.021 flat angles P-C4'-P energy: -12.690 tors. eta vs tors. theta energy: -14.567 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) ================================== temp. level: 5, replica: 6 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -184.657112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.657112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.661503 (E_RNA) where: Base-Base interactions energy: -103.072 where: short stacking energy: -64.850 Base-Backbone interact. energy: -0.332 local terms energy: -81.258127 where: bonds (distance) C4'-P energy: -18.310 bonds (distance) P-C4' energy: -18.549 flat angles C4'-P-C4' energy: -18.783 flat angles P-C4'-P energy: -4.903 tors. eta vs tors. theta energy: -20.713 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: 297 Temperature: 1.150000 Total energy: -188.921725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.921725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.928602 (E_RNA) where: Base-Base interactions energy: -100.140 where: short stacking energy: -67.280 Base-Backbone interact. energy: -0.294 local terms energy: -88.495052 where: bonds (distance) C4'-P energy: -17.064 bonds (distance) P-C4' energy: -18.170 flat angles C4'-P-C4' energy: -20.958 flat angles P-C4'-P energy: -16.843 tors. eta vs tors. theta energy: -15.459 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: 3 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -149.923454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.923454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.923454 (E_RNA) where: Base-Base interactions energy: -80.331 where: short stacking energy: -37.261 Base-Backbone interact. energy: 2.482 local terms energy: -72.074718 where: bonds (distance) C4'-P energy: -16.435 bonds (distance) P-C4' energy: -17.014 flat angles C4'-P-C4' energy: -20.834 flat angles P-C4'-P energy: -11.621 tors. eta vs tors. theta energy: -6.171 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: 9 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -144.773332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.773332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.831759 (E_RNA) where: Base-Base interactions energy: -74.850 where: short stacking energy: -44.282 Base-Backbone interact. energy: 0.046 local terms energy: -70.028013 where: bonds (distance) C4'-P energy: -19.903 bonds (distance) P-C4' energy: -16.493 flat angles C4'-P-C4' energy: -19.846 flat angles P-C4'-P energy: -10.585 tors. eta vs tors. theta energy: -3.201 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: 5 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -184.304887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.304887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.304887 (E_RNA) where: Base-Base interactions energy: -104.454 where: short stacking energy: -59.955 Base-Backbone interact. energy: 0.148 local terms energy: -79.997939 where: bonds (distance) C4'-P energy: -18.570 bonds (distance) P-C4' energy: -14.649 flat angles C4'-P-C4' energy: -20.547 flat angles P-C4'-P energy: -11.822 tors. eta vs tors. theta energy: -14.410 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -137.310947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.310947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.476138 (E_RNA) where: Base-Base interactions energy: -67.230 where: short stacking energy: -37.259 Base-Backbone interact. energy: 0.376 local terms energy: -70.622532 where: bonds (distance) C4'-P energy: -16.439 bonds (distance) P-C4' energy: -20.673 flat angles C4'-P-C4' energy: -20.412 flat angles P-C4'-P energy: -2.753 tors. eta vs tors. theta energy: -10.344 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: 1, replica: 10 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -218.323294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.323294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.323294 (E_RNA) where: Base-Base interactions energy: -122.908 where: short stacking energy: -80.572 Base-Backbone interact. energy: 0.081 local terms energy: -95.496329 where: bonds (distance) C4'-P energy: -16.636 bonds (distance) P-C4' energy: -20.800 flat angles C4'-P-C4' energy: -25.005 flat angles P-C4'-P energy: -16.559 tors. eta vs tors. theta energy: -16.496 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: 4 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -216.409706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.409706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.409706 (E_RNA) where: Base-Base interactions energy: -119.942 where: short stacking energy: -80.799 Base-Backbone interact. energy: -0.121 local terms energy: -96.346288 where: bonds (distance) C4'-P energy: -17.001 bonds (distance) P-C4' energy: -20.110 flat angles C4'-P-C4' energy: -21.475 flat angles P-C4'-P energy: -10.664 tors. eta vs tors. theta energy: -27.096 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: 3, replica: 2 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -195.855524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.855524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.855524 (E_RNA) where: Base-Base interactions energy: -101.911 where: short stacking energy: -57.329 Base-Backbone interact. energy: -0.122 local terms energy: -93.822602 where: bonds (distance) C4'-P energy: -24.245 bonds (distance) P-C4' energy: -18.742 flat angles C4'-P-C4' energy: -23.481 flat angles P-C4'-P energy: -14.453 tors. eta vs tors. theta energy: -12.902 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: 4, replica: 7 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -183.105835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.105835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.105835 (E_RNA) where: Base-Base interactions energy: -106.772 where: short stacking energy: -72.725 Base-Backbone interact. energy: 0.004 local terms energy: -76.336936 where: bonds (distance) C4'-P energy: -19.534 bonds (distance) P-C4' energy: -16.693 flat angles C4'-P-C4' energy: -17.333 flat angles P-C4'-P energy: -8.900 tors. eta vs tors. theta energy: -13.877 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: 5, replica: 1 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -181.106699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.106699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.156504 (E_RNA) where: Base-Base interactions energy: -98.203 where: short stacking energy: -54.240 Base-Backbone interact. energy: -0.338 local terms energy: -82.615424 where: bonds (distance) C4'-P energy: -20.245 bonds (distance) P-C4' energy: -16.607 flat angles C4'-P-C4' energy: -19.932 flat angles P-C4'-P energy: -13.023 tors. eta vs tors. theta energy: -12.808 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: 6 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -165.038105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.038105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.708948 (E_RNA) where: Base-Base interactions energy: -81.079 where: short stacking energy: -56.361 Base-Backbone interact. energy: 0.639 local terms energy: -85.269266 where: bonds (distance) C4'-P energy: -19.625 bonds (distance) P-C4' energy: -19.141 flat angles C4'-P-C4' energy: -19.577 flat angles P-C4'-P energy: -12.333 tors. eta vs tors. theta energy: -14.594 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -179.021973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.021973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.073787 (E_RNA) where: Base-Base interactions energy: -100.281 where: short stacking energy: -61.085 Base-Backbone interact. energy: -0.223 local terms energy: -78.569556 where: bonds (distance) C4'-P energy: -19.837 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -10.719 flat angles P-C4'-P energy: -12.398 tors. eta vs tors. theta energy: -11.854 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: 9 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -159.395090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.395090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.395090 (E_RNA) where: Base-Base interactions energy: -81.929 where: short stacking energy: -48.396 Base-Backbone interact. energy: -0.056 local terms energy: -77.410640 where: bonds (distance) C4'-P energy: -21.442 bonds (distance) P-C4' energy: -19.437 flat angles C4'-P-C4' energy: -16.453 flat angles P-C4'-P energy: -9.615 tors. eta vs tors. theta energy: -10.464 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: 9, replica: 8 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -147.858224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.858224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.879131 (E_RNA) where: Base-Base interactions energy: -82.042 where: short stacking energy: -47.082 Base-Backbone interact. energy: -0.442 local terms energy: -65.394910 where: bonds (distance) C4'-P energy: -20.289 bonds (distance) P-C4' energy: -17.090 flat angles C4'-P-C4' energy: -15.871 flat angles P-C4'-P energy: -9.551 tors. eta vs tors. theta energy: -2.594 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: 298 Temperature: 1.350000 Total energy: -144.181760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.181760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.241395 (E_RNA) where: Base-Base interactions energy: -73.983 where: short stacking energy: -27.274 Base-Backbone interact. energy: -0.111 local terms energy: -70.147243 where: bonds (distance) C4'-P energy: -19.913 bonds (distance) P-C4' energy: -18.906 flat angles C4'-P-C4' energy: -14.423 flat angles P-C4'-P energy: -12.336 tors. eta vs tors. theta energy: -4.569 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: 10 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -217.125422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.125422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.125422 (E_RNA) where: Base-Base interactions energy: -124.607 where: short stacking energy: -84.546 Base-Backbone interact. energy: -0.062 local terms energy: -92.456559 where: bonds (distance) C4'-P energy: -17.126 bonds (distance) P-C4' energy: -19.869 flat angles C4'-P-C4' energy: -19.572 flat angles P-C4'-P energy: -15.294 tors. eta vs tors. theta energy: -20.595 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -231.528800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.528800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.528800 (E_RNA) where: Base-Base interactions energy: -126.260 where: short stacking energy: -83.131 Base-Backbone interact. energy: -0.191 local terms energy: -105.077886 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -22.180 flat angles C4'-P-C4' energy: -22.956 flat angles P-C4'-P energy: -9.863 tors. eta vs tors. theta energy: -26.601 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: 3, replica: 2 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -202.656185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.656185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.656185 (E_RNA) where: Base-Base interactions energy: -109.570 where: short stacking energy: -76.347 Base-Backbone interact. energy: -0.040 local terms energy: -93.046244 where: bonds (distance) C4'-P energy: -19.663 bonds (distance) P-C4' energy: -22.229 flat angles C4'-P-C4' energy: -20.271 flat angles P-C4'-P energy: -11.346 tors. eta vs tors. theta energy: -19.537 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: 4, replica: 7 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -190.329871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.329871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.329871 (E_RNA) where: Base-Base interactions energy: -100.386 where: short stacking energy: -57.843 Base-Backbone interact. energy: -0.155 local terms energy: -89.789481 where: bonds (distance) C4'-P energy: -21.670 bonds (distance) P-C4' energy: -20.110 flat angles C4'-P-C4' energy: -21.445 flat angles P-C4'-P energy: -16.987 tors. eta vs tors. theta energy: -9.577 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: 5, replica: 1 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -189.566401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.566401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.576550 (E_RNA) where: Base-Base interactions energy: -100.355 where: short stacking energy: -72.372 Base-Backbone interact. energy: -0.114 local terms energy: -89.107743 where: bonds (distance) C4'-P energy: -18.990 bonds (distance) P-C4' energy: -17.826 flat angles C4'-P-C4' energy: -21.070 flat angles P-C4'-P energy: -14.607 tors. eta vs tors. theta energy: -16.614 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: 299 Temperature: 1.150000 Total energy: -182.705329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.705329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.737077 (E_RNA) where: Base-Base interactions energy: -96.872 where: short stacking energy: -58.773 Base-Backbone interact. energy: -0.235 local terms energy: -85.629475 where: bonds (distance) C4'-P energy: -18.835 bonds (distance) P-C4' energy: -24.417 flat angles C4'-P-C4' energy: -19.330 flat angles P-C4'-P energy: -12.054 tors. eta vs tors. theta energy: -10.993 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: 6 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -163.651899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.651899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.653890 (E_RNA) where: Base-Base interactions energy: -83.339 where: short stacking energy: -52.267 Base-Backbone interact. energy: -0.085 local terms energy: -80.230352 where: bonds (distance) C4'-P energy: -17.366 bonds (distance) P-C4' energy: -19.653 flat angles C4'-P-C4' energy: -21.929 flat angles P-C4'-P energy: -9.867 tors. eta vs tors. theta energy: -11.416 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: 8 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -144.961197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.961197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.974451 (E_RNA) where: Base-Base interactions energy: -72.541 where: short stacking energy: -37.714 Base-Backbone interact. energy: -0.302 local terms energy: -72.131286 where: bonds (distance) C4'-P energy: -18.099 bonds (distance) P-C4' energy: -24.640 flat angles C4'-P-C4' energy: -20.695 flat angles P-C4'-P energy: -6.698 tors. eta vs tors. theta energy: -2.000 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: 9 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -147.175342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.175342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.249446 (E_RNA) where: Base-Base interactions energy: -78.865 where: short stacking energy: -40.384 Base-Backbone interact. energy: -0.090 local terms energy: -68.294135 where: bonds (distance) C4'-P energy: -15.200 bonds (distance) P-C4' energy: -17.100 flat angles C4'-P-C4' energy: -19.248 flat angles P-C4'-P energy: -12.406 tors. eta vs tors. theta energy: -4.340 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: 5 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -146.006202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.006202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.036205 (E_RNA) where: Base-Base interactions energy: -69.612 where: short stacking energy: -41.114 Base-Backbone interact. energy: 0.924 local terms energy: -77.347845 where: bonds (distance) C4'-P energy: -19.833 bonds (distance) P-C4' energy: -18.300 flat angles C4'-P-C4' energy: -19.432 flat angles P-C4'-P energy: -13.255 tors. eta vs tors. theta energy: -6.528 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: 300 Temperature: 0.900000 Total energy: -217.070574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.070574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.070588 (E_RNA) where: Base-Base interactions energy: -119.725 where: short stacking energy: -80.304 Base-Backbone interact. energy: -0.035 local terms energy: -97.310853 where: bonds (distance) C4'-P energy: -19.622 bonds (distance) P-C4' energy: -18.051 flat angles C4'-P-C4' energy: -22.779 flat angles P-C4'-P energy: -14.522 tors. eta vs tors. theta energy: -22.338 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: 2, replica: 10 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -221.059510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.059510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.101522 (E_RNA) where: Base-Base interactions energy: -126.757 where: short stacking energy: -84.438 Base-Backbone interact. energy: -0.017 local terms energy: -94.327195 where: bonds (distance) C4'-P energy: -19.755 bonds (distance) P-C4' energy: -18.710 flat angles C4'-P-C4' energy: -21.545 flat angles P-C4'-P energy: -15.138 tors. eta vs tors. theta energy: -19.180 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: 300 Temperature: 1.000000 Total energy: -211.186467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.186467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.188222 (E_RNA) where: Base-Base interactions energy: -117.052 where: short stacking energy: -78.595 Base-Backbone interact. energy: -0.094 local terms energy: -94.042409 where: bonds (distance) C4'-P energy: -18.154 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -21.773 flat angles P-C4'-P energy: -12.903 tors. eta vs tors. theta energy: -17.211 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: 300 Temperature: 1.050000 Total energy: -197.860273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.860273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.891402 (E_RNA) where: Base-Base interactions energy: -112.336 where: short stacking energy: -67.147 Base-Backbone interact. energy: -0.203 local terms energy: -85.351904 where: bonds (distance) C4'-P energy: -19.345 bonds (distance) P-C4' energy: -18.042 flat angles C4'-P-C4' energy: -16.970 flat angles P-C4'-P energy: -14.169 tors. eta vs tors. theta energy: -16.826 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: 300 Temperature: 1.100000 Total energy: -199.670893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.670893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.670893 (E_RNA) where: Base-Base interactions energy: -111.688 where: short stacking energy: -68.478 Base-Backbone interact. energy: 0.331 local terms energy: -88.314359 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -16.853 flat angles C4'-P-C4' energy: -19.849 flat angles P-C4'-P energy: -13.545 tors. eta vs tors. theta energy: -16.893 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: 3 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -177.610739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.610739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.789041 (E_RNA) where: Base-Base interactions energy: -99.663 where: short stacking energy: -55.011 Base-Backbone interact. energy: 0.283 local terms energy: -78.409492 where: bonds (distance) C4'-P energy: -18.313 bonds (distance) P-C4' energy: -20.117 flat angles C4'-P-C4' energy: -18.485 flat angles P-C4'-P energy: -11.388 tors. eta vs tors. theta energy: -10.106 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: 7, replica: 8 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -164.436556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.436556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.436556 (E_RNA) where: Base-Base interactions energy: -87.540 where: short stacking energy: -46.503 Base-Backbone interact. energy: 0.722 local terms energy: -77.618397 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -16.177 flat angles C4'-P-C4' energy: -13.560 flat angles P-C4'-P energy: -12.030 tors. eta vs tors. theta energy: -14.570 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: 6 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -157.604815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.604815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.629725 (E_RNA) where: Base-Base interactions energy: -83.704 where: short stacking energy: -41.891 Base-Backbone interact. energy: -0.355 local terms energy: -73.570095 where: bonds (distance) C4'-P energy: -20.113 bonds (distance) P-C4' energy: -18.775 flat angles C4'-P-C4' energy: -15.291 flat angles P-C4'-P energy: -13.572 tors. eta vs tors. theta energy: -5.820 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: 5 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -150.067305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.067305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.067305 (E_RNA) where: Base-Base interactions energy: -80.815 where: short stacking energy: -45.481 Base-Backbone interact. energy: -0.197 local terms energy: -69.055229 where: bonds (distance) C4'-P energy: -12.518 bonds (distance) P-C4' energy: -22.461 flat angles C4'-P-C4' energy: -18.036 flat angles P-C4'-P energy: -11.039 tors. eta vs tors. theta energy: -5.002 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: 10, replica: 9 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -132.509277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.509277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.526140 (E_RNA) where: Base-Base interactions energy: -62.176 where: short stacking energy: -34.288 Base-Backbone interact. energy: -0.500 local terms energy: -69.850799 where: bonds (distance) C4'-P energy: -20.068 bonds (distance) P-C4' energy: -18.357 flat angles C4'-P-C4' energy: -20.662 flat angles P-C4'-P energy: -11.499 tors. eta vs tors. theta energy: 0.736 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: 4 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -224.838184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.838184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.838184 (E_RNA) where: Base-Base interactions energy: -132.735 where: short stacking energy: -88.507 Base-Backbone interact. energy: -0.267 local terms energy: -91.836551 where: bonds (distance) C4'-P energy: -16.956 bonds (distance) P-C4' energy: -17.972 flat angles C4'-P-C4' energy: -19.609 flat angles P-C4'-P energy: -15.045 tors. eta vs tors. theta energy: -22.255 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: 2, replica: 10 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -213.181272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.181272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.181272 (E_RNA) where: Base-Base interactions energy: -113.489 where: short stacking energy: -76.887 Base-Backbone interact. energy: -0.136 local terms energy: -99.556157 where: bonds (distance) C4'-P energy: -18.865 bonds (distance) P-C4' energy: -24.410 flat angles C4'-P-C4' energy: -21.314 flat angles P-C4'-P energy: -10.400 tors. eta vs tors. theta energy: -24.567 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: 3, replica: 7 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -224.725394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.725394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.725394 (E_RNA) where: Base-Base interactions energy: -125.700 where: short stacking energy: -91.024 Base-Backbone interact. energy: 0.754 local terms energy: -99.779173 where: bonds (distance) C4'-P energy: -17.820 bonds (distance) P-C4' energy: -23.180 flat angles C4'-P-C4' energy: -20.224 flat angles P-C4'-P energy: -13.567 tors. eta vs tors. theta energy: -24.988 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: 4, replica: 2 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -208.023113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.023113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.088682 (E_RNA) where: Base-Base interactions energy: -115.462 where: short stacking energy: -66.606 Base-Backbone interact. energy: -0.057 local terms energy: -92.569103 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -17.976 flat angles P-C4'-P energy: -9.162 tors. eta vs tors. theta energy: -18.590 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: 1 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -198.017730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.017730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.017730 (E_RNA) where: Base-Base interactions energy: -116.366 where: short stacking energy: -76.130 Base-Backbone interact. energy: -0.126 local terms energy: -81.524960 where: bonds (distance) C4'-P energy: -20.621 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -19.459 flat angles P-C4'-P energy: -14.127 tors. eta vs tors. theta energy: -12.391 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: 6, replica: 3 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -178.877209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.877209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.877209 (E_RNA) where: Base-Base interactions energy: -100.163 where: short stacking energy: -60.549 Base-Backbone interact. energy: 0.209 local terms energy: -78.923629 where: bonds (distance) C4'-P energy: -19.404 bonds (distance) P-C4' energy: -20.780 flat angles C4'-P-C4' energy: -18.579 flat angles P-C4'-P energy: -12.813 tors. eta vs tors. theta energy: -7.346 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: 8 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -164.475174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.475174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.725318 (E_RNA) where: Base-Base interactions energy: -89.118 where: short stacking energy: -57.291 Base-Backbone interact. energy: -0.305 local terms energy: -75.301874 where: bonds (distance) C4'-P energy: -18.857 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -16.575 flat angles P-C4'-P energy: -5.353 tors. eta vs tors. theta energy: -12.285 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: 8, replica: 5 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -164.267505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.267505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.333381 (E_RNA) where: Base-Base interactions energy: -83.377 where: short stacking energy: -54.909 Base-Backbone interact. energy: -0.279 local terms energy: -80.677392 where: bonds (distance) C4'-P energy: -16.728 bonds (distance) P-C4' energy: -16.173 flat angles C4'-P-C4' energy: -19.974 flat angles P-C4'-P energy: -12.698 tors. eta vs tors. theta energy: -15.105 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: 9, replica: 6 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -153.391248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.391248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.871377 (E_RNA) where: Base-Base interactions energy: -69.428 where: short stacking energy: -55.365 Base-Backbone interact. energy: -0.082 local terms energy: -85.360957 where: bonds (distance) C4'-P energy: -18.261 bonds (distance) P-C4' energy: -19.788 flat angles C4'-P-C4' energy: -13.766 flat angles P-C4'-P energy: -15.421 tors. eta vs tors. theta energy: -18.125 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: 10, replica: 9 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -153.013972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.013972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.013972 (E_RNA) where: Base-Base interactions energy: -79.138 where: short stacking energy: -52.342 Base-Backbone interact. energy: -0.448 local terms energy: -73.427512 where: bonds (distance) C4'-P energy: -14.795 bonds (distance) P-C4' energy: -19.889 flat angles C4'-P-C4' energy: -15.769 flat angles P-C4'-P energy: -12.702 tors. eta vs tors. theta energy: -10.273 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: 1, replica: 10 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -232.756013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.756013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.756013 (E_RNA) where: Base-Base interactions energy: -130.232 where: short stacking energy: -91.714 Base-Backbone interact. energy: -0.003 local terms energy: -102.520366 where: bonds (distance) C4'-P energy: -18.580 bonds (distance) P-C4' energy: -23.125 flat angles C4'-P-C4' energy: -20.657 flat angles P-C4'-P energy: -14.421 tors. eta vs tors. theta energy: -25.738 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: 2, replica: 4 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -208.131495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.131495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.191474 (E_RNA) where: Base-Base interactions energy: -121.104 where: short stacking energy: -74.752 Base-Backbone interact. energy: 0.918 local terms energy: -88.006045 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -18.487 flat angles C4'-P-C4' energy: -16.794 flat angles P-C4'-P energy: -17.234 tors. eta vs tors. theta energy: -13.107 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: 2 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -206.031691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.031691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.057707 (E_RNA) where: Base-Base interactions energy: -113.423 where: short stacking energy: -70.819 Base-Backbone interact. energy: -0.176 local terms energy: -92.458122 where: bonds (distance) C4'-P energy: -22.029 bonds (distance) P-C4' energy: -20.509 flat angles C4'-P-C4' energy: -21.497 flat angles P-C4'-P energy: -14.072 tors. eta vs tors. theta energy: -14.350 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: 302 Temperature: 1.050000 Total energy: -193.797791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.797791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.797791 (E_RNA) where: Base-Base interactions energy: -103.218 where: short stacking energy: -62.074 Base-Backbone interact. energy: -0.124 local terms energy: -90.455702 where: bonds (distance) C4'-P energy: -19.280 bonds (distance) P-C4' energy: -22.025 flat angles C4'-P-C4' energy: -23.261 flat angles P-C4'-P energy: -9.415 tors. eta vs tors. theta energy: -16.474 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: 3 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -196.055301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.055301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.065680 (E_RNA) where: Base-Base interactions energy: -114.513 where: short stacking energy: -74.140 Base-Backbone interact. energy: -0.120 local terms energy: -81.432850 where: bonds (distance) C4'-P energy: -19.866 bonds (distance) P-C4' energy: -22.193 flat angles C4'-P-C4' energy: -15.680 flat angles P-C4'-P energy: -9.778 tors. eta vs tors. theta energy: -13.916 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: 1 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -164.556707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.556707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.556707 (E_RNA) where: Base-Base interactions energy: -82.266 where: short stacking energy: -41.399 Base-Backbone interact. energy: -0.062 local terms energy: -82.228921 where: bonds (distance) C4'-P energy: -21.522 bonds (distance) P-C4' energy: -17.946 flat angles C4'-P-C4' energy: -18.630 flat angles P-C4'-P energy: -13.972 tors. eta vs tors. theta energy: -10.160 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: 7, replica: 8 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -189.097756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.097756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.097756 (E_RNA) where: Base-Base interactions energy: -98.493 where: short stacking energy: -63.088 Base-Backbone interact. energy: -0.026 local terms energy: -90.578795 where: bonds (distance) C4'-P energy: -21.040 bonds (distance) P-C4' energy: -21.384 flat angles C4'-P-C4' energy: -17.473 flat angles P-C4'-P energy: -14.711 tors. eta vs tors. theta energy: -15.971 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: 8, replica: 5 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -159.372304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.372304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.482437 (E_RNA) where: Base-Base interactions energy: -90.547 where: short stacking energy: -44.475 Base-Backbone interact. energy: 0.098 local terms energy: -69.033192 where: bonds (distance) C4'-P energy: -15.560 bonds (distance) P-C4' energy: -19.816 flat angles C4'-P-C4' energy: -18.498 flat angles P-C4'-P energy: -10.190 tors. eta vs tors. theta energy: -4.969 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: 9 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -147.094885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.094885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.094885 (E_RNA) where: Base-Base interactions energy: -71.594 where: short stacking energy: -44.741 Base-Backbone interact. energy: -0.248 local terms energy: -75.252196 where: bonds (distance) C4'-P energy: -19.692 bonds (distance) P-C4' energy: -17.431 flat angles C4'-P-C4' energy: -17.171 flat angles P-C4'-P energy: -15.529 tors. eta vs tors. theta energy: -5.429 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: 10, replica: 6 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -130.331849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.331849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.571197 (E_RNA) where: Base-Base interactions energy: -62.963 where: short stacking energy: -42.313 Base-Backbone interact. energy: 0.692 local terms energy: -68.300424 where: bonds (distance) C4'-P energy: -14.745 bonds (distance) P-C4' energy: -21.649 flat angles C4'-P-C4' energy: -10.663 flat angles P-C4'-P energy: -12.778 tors. eta vs tors. theta energy: -8.466 Dist. restrs. and SS energy: 0.239 (S_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: 303 Temperature: 0.900000 Total energy: -248.197175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.197175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.213247 (E_RNA) where: Base-Base interactions energy: -135.072 where: short stacking energy: -91.859 Base-Backbone interact. energy: -0.002 local terms energy: -113.138621 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -24.158 flat angles P-C4'-P energy: -13.239 tors. eta vs tors. theta energy: -26.225 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: 4 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -218.285678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.285678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.307189 (E_RNA) where: Base-Base interactions energy: -130.536 where: short stacking energy: -73.784 Base-Backbone interact. energy: -0.289 local terms energy: -87.482951 where: bonds (distance) C4'-P energy: -19.164 bonds (distance) P-C4' energy: -19.804 flat angles C4'-P-C4' energy: -15.006 flat angles P-C4'-P energy: -14.495 tors. eta vs tors. theta energy: -19.015 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: 3, replica: 2 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -187.995557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.995557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.999569 (E_RNA) where: Base-Base interactions energy: -96.363 where: short stacking energy: -63.989 Base-Backbone interact. energy: 0.223 local terms energy: -91.859393 where: bonds (distance) C4'-P energy: -22.672 bonds (distance) P-C4' energy: -20.436 flat angles C4'-P-C4' energy: -19.660 flat angles P-C4'-P energy: -12.325 tors. eta vs tors. theta energy: -16.767 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: 3 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -215.223640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.223640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.223640 (E_RNA) where: Base-Base interactions energy: -125.516 where: short stacking energy: -76.997 Base-Backbone interact. energy: -0.055 local terms energy: -89.653485 where: bonds (distance) C4'-P energy: -11.905 bonds (distance) P-C4' energy: -20.042 flat angles C4'-P-C4' energy: -22.559 flat angles P-C4'-P energy: -15.199 tors. eta vs tors. theta energy: -19.948 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: 5, replica: 7 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -187.986641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.986641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.021739 (E_RNA) where: Base-Base interactions energy: -92.954 where: short stacking energy: -64.865 Base-Backbone interact. energy: -0.050 local terms energy: -95.018183 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -19.151 flat angles C4'-P-C4' energy: -23.320 flat angles P-C4'-P energy: -14.299 tors. eta vs tors. theta energy: -16.211 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: 303 Temperature: 1.150000 Total energy: -164.545072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.545072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.587265 (E_RNA) where: Base-Base interactions energy: -82.251 where: short stacking energy: -54.035 Base-Backbone interact. energy: 0.592 local terms energy: -82.927447 where: bonds (distance) C4'-P energy: -23.865 bonds (distance) P-C4' energy: -18.730 flat angles C4'-P-C4' energy: -18.021 flat angles P-C4'-P energy: -12.081 tors. eta vs tors. theta energy: -10.231 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: 7, replica: 8 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -202.114676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.114676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.114676 (E_RNA) where: Base-Base interactions energy: -116.908 where: short stacking energy: -75.286 Base-Backbone interact. energy: -0.275 local terms energy: -84.931740 where: bonds (distance) C4'-P energy: -21.877 bonds (distance) P-C4' energy: -19.542 flat angles C4'-P-C4' energy: -15.813 flat angles P-C4'-P energy: -12.319 tors. eta vs tors. theta energy: -15.380 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: 8, replica: 9 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -144.214996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.214996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.345076 (E_RNA) where: Base-Base interactions energy: -74.015 where: short stacking energy: -55.070 Base-Backbone interact. energy: 0.624 local terms energy: -70.954070 where: bonds (distance) C4'-P energy: -15.583 bonds (distance) P-C4' energy: -11.712 flat angles C4'-P-C4' energy: -19.687 flat angles P-C4'-P energy: -13.719 tors. eta vs tors. theta energy: -10.253 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: 9, replica: 5 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -137.126308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.126308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.170657 (E_RNA) where: Base-Base interactions energy: -67.061 where: short stacking energy: -34.812 Base-Backbone interact. energy: -0.065 local terms energy: -70.044544 where: bonds (distance) C4'-P energy: -18.847 bonds (distance) P-C4' energy: -21.053 flat angles C4'-P-C4' energy: -13.353 flat angles P-C4'-P energy: -6.259 tors. eta vs tors. theta energy: -10.533 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: 6 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -140.449994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.449994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.626285 (E_RNA) where: Base-Base interactions energy: -72.017 where: short stacking energy: -36.176 Base-Backbone interact. energy: 0.708 local terms energy: -69.317587 where: bonds (distance) C4'-P energy: -16.787 bonds (distance) P-C4' energy: -23.371 flat angles C4'-P-C4' energy: -18.204 flat angles P-C4'-P energy: -10.457 tors. eta vs tors. theta energy: -0.499 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: 1, replica: 4 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -230.019030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.019030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.094780 (E_RNA) where: Base-Base interactions energy: -128.074 where: short stacking energy: -79.657 Base-Backbone interact. energy: -0.074 local terms energy: -101.946963 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -21.479 flat angles C4'-P-C4' energy: -22.883 flat angles P-C4'-P energy: -16.387 tors. eta vs tors. theta energy: -19.297 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: 2, replica: 10 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -205.695404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.695404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.835329 (E_RNA) where: Base-Base interactions energy: -127.156 where: short stacking energy: -78.774 Base-Backbone interact. energy: -0.063 local terms energy: -78.616090 where: bonds (distance) C4'-P energy: -18.349 bonds (distance) P-C4' energy: -15.121 flat angles C4'-P-C4' energy: -17.719 flat angles P-C4'-P energy: -14.457 tors. eta vs tors. theta energy: -12.970 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: 3 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -206.047233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.047233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.140122 (E_RNA) where: Base-Base interactions energy: -118.946 where: short stacking energy: -77.947 Base-Backbone interact. energy: -0.194 local terms energy: -87.000223 where: bonds (distance) C4'-P energy: -15.769 bonds (distance) P-C4' energy: -22.543 flat angles C4'-P-C4' energy: -18.792 flat angles P-C4'-P energy: -14.344 tors. eta vs tors. theta energy: -15.553 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: 4, replica: 2 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -201.933211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.933211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.008479 (E_RNA) where: Base-Base interactions energy: -112.698 where: short stacking energy: -73.683 Base-Backbone interact. energy: 0.326 local terms energy: -89.637036 where: bonds (distance) C4'-P energy: -17.151 bonds (distance) P-C4' energy: -20.666 flat angles C4'-P-C4' energy: -21.238 flat angles P-C4'-P energy: -14.468 tors. eta vs tors. theta energy: -16.114 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: 5, replica: 7 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -204.607273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.607273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.641200 (E_RNA) where: Base-Base interactions energy: -114.177 where: short stacking energy: -82.291 Base-Backbone interact. energy: -0.091 local terms energy: -90.372724 where: bonds (distance) C4'-P energy: -19.804 bonds (distance) P-C4' energy: -14.642 flat angles C4'-P-C4' energy: -20.721 flat angles P-C4'-P energy: -16.559 tors. eta vs tors. theta energy: -18.646 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: 1 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -175.477589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.477589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.510409 (E_RNA) where: Base-Base interactions energy: -94.381 where: short stacking energy: -60.503 Base-Backbone interact. energy: 1.429 local terms energy: -82.559237 where: bonds (distance) C4'-P energy: -15.908 bonds (distance) P-C4' energy: -20.265 flat angles C4'-P-C4' energy: -12.526 flat angles P-C4'-P energy: -14.805 tors. eta vs tors. theta energy: -19.056 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: 8 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -182.130208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.130208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.139169 (E_RNA) where: Base-Base interactions energy: -91.163 where: short stacking energy: -48.354 Base-Backbone interact. energy: 0.248 local terms energy: -91.224485 where: bonds (distance) C4'-P energy: -23.181 bonds (distance) P-C4' energy: -20.631 flat angles C4'-P-C4' energy: -13.749 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -12.660 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: 8, replica: 9 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -150.273082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.273082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.273082 (E_RNA) where: Base-Base interactions energy: -87.350 where: short stacking energy: -51.752 Base-Backbone interact. energy: -0.112 local terms energy: -62.810965 where: bonds (distance) C4'-P energy: -12.150 bonds (distance) P-C4' energy: -22.655 flat angles C4'-P-C4' energy: -13.265 flat angles P-C4'-P energy: -9.462 tors. eta vs tors. theta energy: -5.280 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: 9, replica: 5 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -146.010007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.010007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.010007 (E_RNA) where: Base-Base interactions energy: -79.117 where: short stacking energy: -42.801 Base-Backbone interact. energy: -0.068 local terms energy: -66.825068 where: bonds (distance) C4'-P energy: -19.457 bonds (distance) P-C4' energy: -22.208 flat angles C4'-P-C4' energy: -17.077 flat angles P-C4'-P energy: -4.548 tors. eta vs tors. theta energy: -3.535 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -142.191027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.191027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.235578 (E_RNA) where: Base-Base interactions energy: -75.549 where: short stacking energy: -34.756 Base-Backbone interact. energy: -0.303 local terms energy: -66.383613 where: bonds (distance) C4'-P energy: -18.421 bonds (distance) P-C4' energy: -19.940 flat angles C4'-P-C4' energy: -7.152 flat angles P-C4'-P energy: -14.858 tors. eta vs tors. theta energy: -6.012 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: 4 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -233.479669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.479669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.479669 (E_RNA) where: Base-Base interactions energy: -135.625 where: short stacking energy: -82.855 Base-Backbone interact. energy: -0.094 local terms energy: -97.761200 where: bonds (distance) C4'-P energy: -17.503 bonds (distance) P-C4' energy: -21.348 flat angles C4'-P-C4' energy: -25.730 flat angles P-C4'-P energy: -11.307 tors. eta vs tors. theta energy: -21.873 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: 10 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -234.973874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.973874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.015574 (E_RNA) where: Base-Base interactions energy: -138.425 where: short stacking energy: -88.652 Base-Backbone interact. energy: -0.025 local terms energy: -96.565334 where: bonds (distance) C4'-P energy: -22.884 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -19.772 flat angles P-C4'-P energy: -10.973 tors. eta vs tors. theta energy: -20.327 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: 3 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -214.641442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.641442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.641442 (E_RNA) where: Base-Base interactions energy: -123.368 where: short stacking energy: -79.574 Base-Backbone interact. energy: 0.052 local terms energy: -91.325152 where: bonds (distance) C4'-P energy: -17.378 bonds (distance) P-C4' energy: -19.302 flat angles C4'-P-C4' energy: -21.240 flat angles P-C4'-P energy: -13.704 tors. eta vs tors. theta energy: -19.702 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: 4, replica: 2 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -201.037202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.037202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.108406 (E_RNA) where: Base-Base interactions energy: -113.086 where: short stacking energy: -66.945 Base-Backbone interact. energy: -0.201 local terms energy: -87.821310 where: bonds (distance) C4'-P energy: -20.194 bonds (distance) P-C4' energy: -19.672 flat angles C4'-P-C4' energy: -19.290 flat angles P-C4'-P energy: -12.035 tors. eta vs tors. theta energy: -16.630 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: 7 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -200.370356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.370356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.421114 (E_RNA) where: Base-Base interactions energy: -104.595 where: short stacking energy: -67.745 Base-Backbone interact. energy: -0.057 local terms energy: -95.769279 where: bonds (distance) C4'-P energy: -19.630 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -21.325 flat angles P-C4'-P energy: -12.273 tors. eta vs tors. theta energy: -18.892 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: 6, replica: 8 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -167.455725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.455725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.508717 (E_RNA) where: Base-Base interactions energy: -91.374 where: short stacking energy: -55.837 Base-Backbone interact. energy: 0.971 local terms energy: -77.105935 where: bonds (distance) C4'-P energy: -17.354 bonds (distance) P-C4' energy: -19.619 flat angles C4'-P-C4' energy: -15.000 flat angles P-C4'-P energy: -15.906 tors. eta vs tors. theta energy: -9.226 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: 1 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -164.629311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.629311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.636158 (E_RNA) where: Base-Base interactions energy: -90.158 where: short stacking energy: -52.712 Base-Backbone interact. energy: -0.167 local terms energy: -74.311683 where: bonds (distance) C4'-P energy: -15.842 bonds (distance) P-C4' energy: -13.632 flat angles C4'-P-C4' energy: -20.223 flat angles P-C4'-P energy: -12.607 tors. eta vs tors. theta energy: -12.007 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: 5 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -149.984413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.984413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.139915 (E_RNA) where: Base-Base interactions energy: -77.698 where: short stacking energy: -38.233 Base-Backbone interact. energy: -0.390 local terms energy: -72.051870 where: bonds (distance) C4'-P energy: -19.379 bonds (distance) P-C4' energy: -16.272 flat angles C4'-P-C4' energy: -23.070 flat angles P-C4'-P energy: -8.031 tors. eta vs tors. theta energy: -5.300 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: 9 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -140.775201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.775201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.775201 (E_RNA) where: Base-Base interactions energy: -73.888 where: short stacking energy: -39.177 Base-Backbone interact. energy: -0.218 local terms energy: -66.669297 where: bonds (distance) C4'-P energy: -20.992 bonds (distance) P-C4' energy: -19.312 flat angles C4'-P-C4' energy: -14.456 flat angles P-C4'-P energy: -7.488 tors. eta vs tors. theta energy: -4.421 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: 10, replica: 6 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -141.188204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.188204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.276013 (E_RNA) where: Base-Base interactions energy: -78.268 where: short stacking energy: -46.700 Base-Backbone interact. energy: 1.132 local terms energy: -64.140293 where: bonds (distance) C4'-P energy: -19.228 bonds (distance) P-C4' energy: -17.362 flat angles C4'-P-C4' energy: -10.513 flat angles P-C4'-P energy: -13.433 tors. eta vs tors. theta energy: -3.604 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: 1, replica: 4 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -216.761691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.761691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.761691 (E_RNA) where: Base-Base interactions energy: -123.520 where: short stacking energy: -73.440 Base-Backbone interact. energy: -0.131 local terms energy: -93.111108 where: bonds (distance) C4'-P energy: -17.064 bonds (distance) P-C4' energy: -16.096 flat angles C4'-P-C4' energy: -20.909 flat angles P-C4'-P energy: -17.821 tors. eta vs tors. theta energy: -21.222 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: 2, replica: 10 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -221.852021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.852021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.852021 (E_RNA) where: Base-Base interactions energy: -125.714 where: short stacking energy: -84.790 Base-Backbone interact. energy: -0.752 local terms energy: -95.386665 where: bonds (distance) C4'-P energy: -15.686 bonds (distance) P-C4' energy: -22.103 flat angles C4'-P-C4' energy: -21.726 flat angles P-C4'-P energy: -14.989 tors. eta vs tors. theta energy: -20.883 Dist. restrs. and SS energy: -0.000 (S_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: 306 Temperature: 1.000000 Total energy: -209.126150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.126150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.133207 (E_RNA) where: Base-Base interactions energy: -110.779 where: short stacking energy: -77.302 Base-Backbone interact. energy: -0.173 local terms energy: -98.181240 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -17.067 flat angles C4'-P-C4' energy: -21.125 flat angles P-C4'-P energy: -13.338 tors. eta vs tors. theta energy: -24.172 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: 306 Temperature: 1.050000 Total energy: -212.433767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.433767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.433767 (E_RNA) where: Base-Base interactions energy: -116.765 where: short stacking energy: -79.067 Base-Backbone interact. energy: -0.115 local terms energy: -95.554315 where: bonds (distance) C4'-P energy: -18.002 bonds (distance) P-C4' energy: -21.628 flat angles C4'-P-C4' energy: -24.339 flat angles P-C4'-P energy: -10.602 tors. eta vs tors. theta energy: -20.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -179.752080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.752080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.752080 (E_RNA) where: Base-Base interactions energy: -95.419 where: short stacking energy: -62.032 Base-Backbone interact. energy: -0.105 local terms energy: -84.228148 where: bonds (distance) C4'-P energy: -15.845 bonds (distance) P-C4' energy: -22.307 flat angles C4'-P-C4' energy: -21.979 flat angles P-C4'-P energy: -11.458 tors. eta vs tors. theta energy: -12.640 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: 6, replica: 7 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -172.696851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.696851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.696851 (E_RNA) where: Base-Base interactions energy: -95.388 where: short stacking energy: -66.123 Base-Backbone interact. energy: 0.605 local terms energy: -77.913788 where: bonds (distance) C4'-P energy: -18.603 bonds (distance) P-C4' energy: -18.890 flat angles C4'-P-C4' energy: -15.021 flat angles P-C4'-P energy: -10.930 tors. eta vs tors. theta energy: -14.469 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: 7, replica: 5 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -161.172791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.172791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.172791 (E_RNA) where: Base-Base interactions energy: -90.315 where: short stacking energy: -49.706 Base-Backbone interact. energy: -0.223 local terms energy: -70.635095 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -14.837 flat angles C4'-P-C4' energy: -18.002 flat angles P-C4'-P energy: -8.965 tors. eta vs tors. theta energy: -7.684 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: 8, replica: 1 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -145.712401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.712401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.775913 (E_RNA) where: Base-Base interactions energy: -73.209 where: short stacking energy: -49.605 Base-Backbone interact. energy: -0.212 local terms energy: -72.354467 where: bonds (distance) C4'-P energy: -19.229 bonds (distance) P-C4' energy: -19.237 flat angles C4'-P-C4' energy: -14.955 flat angles P-C4'-P energy: -9.981 tors. eta vs tors. theta energy: -8.952 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: 9 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -135.218008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.218008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.218008 (E_RNA) where: Base-Base interactions energy: -73.656 where: short stacking energy: -45.050 Base-Backbone interact. energy: 2.175 local terms energy: -63.736588 where: bonds (distance) C4'-P energy: -13.748 bonds (distance) P-C4' energy: -17.203 flat angles C4'-P-C4' energy: -19.483 flat angles P-C4'-P energy: -9.482 tors. eta vs tors. theta energy: -3.821 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: 10, replica: 6 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -141.302599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.302599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.317112 (E_RNA) where: Base-Base interactions energy: -69.235 where: short stacking energy: -40.699 Base-Backbone interact. energy: 2.118 local terms energy: -74.200416 where: bonds (distance) C4'-P energy: -18.239 bonds (distance) P-C4' energy: -24.646 flat angles C4'-P-C4' energy: -16.257 flat angles P-C4'-P energy: -10.953 tors. eta vs tors. theta energy: -4.105 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: 307 Temperature: 0.900000 Total energy: -228.016979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.016979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.016979 (E_RNA) where: Base-Base interactions energy: -135.201 where: short stacking energy: -94.221 Base-Backbone interact. energy: -0.070 local terms energy: -92.746260 where: bonds (distance) C4'-P energy: -17.745 bonds (distance) P-C4' energy: -21.453 flat angles C4'-P-C4' energy: -21.023 flat angles P-C4'-P energy: -7.992 tors. eta vs tors. theta energy: -24.533 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: 2, replica: 2 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -223.510800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.510800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.510800 (E_RNA) where: Base-Base interactions energy: -124.701 where: short stacking energy: -82.508 Base-Backbone interact. energy: 0.098 local terms energy: -98.908132 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -22.377 flat angles C4'-P-C4' energy: -20.524 flat angles P-C4'-P energy: -13.943 tors. eta vs tors. theta energy: -22.136 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: 3, replica: 10 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -199.873953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.873953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.931554 (E_RNA) where: Base-Base interactions energy: -118.552 where: short stacking energy: -75.863 Base-Backbone interact. energy: -0.081 local terms energy: -81.298691 where: bonds (distance) C4'-P energy: -17.183 bonds (distance) P-C4' energy: -20.186 flat angles C4'-P-C4' energy: -15.860 flat angles P-C4'-P energy: -9.965 tors. eta vs tors. theta energy: -18.104 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: 8 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -171.802458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.802458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.002951 (E_RNA) where: Base-Base interactions energy: -84.290 where: short stacking energy: -58.401 Base-Backbone interact. energy: -0.203 local terms energy: -87.509791 where: bonds (distance) C4'-P energy: -18.048 bonds (distance) P-C4' energy: -21.106 flat angles C4'-P-C4' energy: -19.832 flat angles P-C4'-P energy: -13.093 tors. eta vs tors. theta energy: -15.431 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: 5, replica: 3 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -194.693861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.693861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.731693 (E_RNA) where: Base-Base interactions energy: -108.543 where: short stacking energy: -76.209 Base-Backbone interact. energy: -0.009 local terms energy: -86.179968 where: bonds (distance) C4'-P energy: -23.153 bonds (distance) P-C4' energy: -15.866 flat angles C4'-P-C4' energy: -20.638 flat angles P-C4'-P energy: -12.926 tors. eta vs tors. theta energy: -13.596 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: 5 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -187.164291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.164291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.170179 (E_RNA) where: Base-Base interactions energy: -102.251 where: short stacking energy: -60.614 Base-Backbone interact. energy: -0.171 local terms energy: -84.748196 where: bonds (distance) C4'-P energy: -19.639 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -20.542 flat angles P-C4'-P energy: -9.998 tors. eta vs tors. theta energy: -10.375 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: 7 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -157.570790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.570790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.686651 (E_RNA) where: Base-Base interactions energy: -79.646 where: short stacking energy: -53.407 Base-Backbone interact. energy: 1.883 local terms energy: -79.922802 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -18.989 flat angles C4'-P-C4' energy: -16.104 flat angles P-C4'-P energy: -12.665 tors. eta vs tors. theta energy: -9.723 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: 8, replica: 9 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -147.254017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.254017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.254017 (E_RNA) where: Base-Base interactions energy: -68.833 where: short stacking energy: -41.348 Base-Backbone interact. energy: -0.691 local terms energy: -77.730328 where: bonds (distance) C4'-P energy: -16.580 bonds (distance) P-C4' energy: -20.931 flat angles C4'-P-C4' energy: -21.650 flat angles P-C4'-P energy: -11.807 tors. eta vs tors. theta energy: -6.761 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: 9, replica: 1 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -133.959699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.959699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.004810 (E_RNA) where: Base-Base interactions energy: -71.448 where: short stacking energy: -34.524 Base-Backbone interact. energy: 0.102 local terms energy: -62.658493 where: bonds (distance) C4'-P energy: -17.995 bonds (distance) P-C4' energy: -17.323 flat angles C4'-P-C4' energy: -21.315 flat angles P-C4'-P energy: 0.003 tors. eta vs tors. theta energy: -6.029 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: 6 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -144.581921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.581921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.581921 (E_RNA) where: Base-Base interactions energy: -69.645 where: short stacking energy: -42.569 Base-Backbone interact. energy: -0.331 local terms energy: -74.606032 where: bonds (distance) C4'-P energy: -13.175 bonds (distance) P-C4' energy: -23.674 flat angles C4'-P-C4' energy: -19.279 flat angles P-C4'-P energy: -12.484 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: 2 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -245.658310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.658310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.737833 (E_RNA) where: Base-Base interactions energy: -137.462 where: short stacking energy: -93.882 Base-Backbone interact. energy: -0.100 local terms energy: -108.175277 where: bonds (distance) C4'-P energy: -18.003 bonds (distance) P-C4' energy: -20.649 flat angles C4'-P-C4' energy: -24.898 flat angles P-C4'-P energy: -16.605 tors. eta vs tors. theta energy: -28.020 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: 308 Temperature: 0.950000 Total energy: -232.987545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.987545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.992007 (E_RNA) where: Base-Base interactions energy: -137.611 where: short stacking energy: -91.506 Base-Backbone interact. energy: -0.187 local terms energy: -95.194711 where: bonds (distance) C4'-P energy: -22.374 bonds (distance) P-C4' energy: -18.478 flat angles C4'-P-C4' energy: -19.306 flat angles P-C4'-P energy: -10.596 tors. eta vs tors. theta energy: -24.441 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: 10 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -203.044853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.044853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.055302 (E_RNA) where: Base-Base interactions energy: -112.403 where: short stacking energy: -77.497 Base-Backbone interact. energy: -0.627 local terms energy: -90.025197 where: bonds (distance) C4'-P energy: -20.151 bonds (distance) P-C4' energy: -21.993 flat angles C4'-P-C4' energy: -18.914 flat angles P-C4'-P energy: -12.819 tors. eta vs tors. theta energy: -16.149 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: 308 Temperature: 1.050000 Total energy: -205.739111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.739111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.739111 (E_RNA) where: Base-Base interactions energy: -117.334 where: short stacking energy: -72.485 Base-Backbone interact. energy: -0.077 local terms energy: -88.328184 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -23.355 flat angles C4'-P-C4' energy: -17.324 flat angles P-C4'-P energy: -9.527 tors. eta vs tors. theta energy: -17.518 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: 5, replica: 5 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -202.083356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.083356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.100776 (E_RNA) where: Base-Base interactions energy: -106.502 where: short stacking energy: -65.889 Base-Backbone interact. energy: -0.065 local terms energy: -95.534254 where: bonds (distance) C4'-P energy: -18.396 bonds (distance) P-C4' energy: -20.674 flat angles C4'-P-C4' energy: -20.947 flat angles P-C4'-P energy: -16.576 tors. eta vs tors. theta energy: -18.941 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: 308 Temperature: 1.150000 Total energy: -164.657075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.657075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.764011 (E_RNA) where: Base-Base interactions energy: -80.171 where: short stacking energy: -51.868 Base-Backbone interact. energy: 1.024 local terms energy: -85.616829 where: bonds (distance) C4'-P energy: -18.094 bonds (distance) P-C4' energy: -22.253 flat angles C4'-P-C4' energy: -18.506 flat angles P-C4'-P energy: -16.182 tors. eta vs tors. theta energy: -10.582 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: 9 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -150.398874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.398874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.402226 (E_RNA) where: Base-Base interactions energy: -78.925 where: short stacking energy: -50.899 Base-Backbone interact. energy: -0.241 local terms energy: -71.236037 where: bonds (distance) C4'-P energy: -14.696 bonds (distance) P-C4' energy: -18.614 flat angles C4'-P-C4' energy: -15.197 flat angles P-C4'-P energy: -15.120 tors. eta vs tors. theta energy: -7.609 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: 7 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -143.507646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.507646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.507646 (E_RNA) where: Base-Base interactions energy: -74.587 where: short stacking energy: -39.157 Base-Backbone interact. energy: -0.222 local terms energy: -68.699532 where: bonds (distance) C4'-P energy: -19.064 bonds (distance) P-C4' energy: -16.732 flat angles C4'-P-C4' energy: -18.458 flat angles P-C4'-P energy: -10.199 tors. eta vs tors. theta energy: -4.247 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: 9, replica: 6 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -139.983822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.983822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.024959 (E_RNA) where: Base-Base interactions energy: -71.752 where: short stacking energy: -35.294 Base-Backbone interact. energy: -0.264 local terms energy: -68.008697 where: bonds (distance) C4'-P energy: -8.644 bonds (distance) P-C4' energy: -19.852 flat angles C4'-P-C4' energy: -19.940 flat angles P-C4'-P energy: -14.069 tors. eta vs tors. theta energy: -5.503 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: 1 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -146.103326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.103326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.103326 (E_RNA) where: Base-Base interactions energy: -76.424 where: short stacking energy: -39.309 Base-Backbone interact. energy: -0.193 local terms energy: -69.486397 where: bonds (distance) C4'-P energy: -17.745 bonds (distance) P-C4' energy: -21.288 flat angles C4'-P-C4' energy: -10.955 flat angles P-C4'-P energy: -12.427 tors. eta vs tors. theta energy: -7.071 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: 2 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -243.777593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.777593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.803829 (E_RNA) where: Base-Base interactions energy: -136.691 where: short stacking energy: -89.807 Base-Backbone interact. energy: -0.193 local terms energy: -106.919685 where: bonds (distance) C4'-P energy: -22.064 bonds (distance) P-C4' energy: -25.163 flat angles C4'-P-C4' energy: -23.359 flat angles P-C4'-P energy: -11.475 tors. eta vs tors. theta energy: -24.858 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: 10 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -198.833044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.833044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.833044 (E_RNA) where: Base-Base interactions energy: -104.403 where: short stacking energy: -72.096 Base-Backbone interact. energy: -0.956 local terms energy: -93.474059 where: bonds (distance) C4'-P energy: -20.289 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -22.868 flat angles P-C4'-P energy: -12.731 tors. eta vs tors. theta energy: -14.882 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: 309 Temperature: 1.000000 Total energy: -199.284273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.284273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.284273 (E_RNA) where: Base-Base interactions energy: -107.137 where: short stacking energy: -63.862 Base-Backbone interact. energy: -0.018 local terms energy: -92.129401 where: bonds (distance) C4'-P energy: -19.602 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -19.223 flat angles P-C4'-P energy: -12.004 tors. eta vs tors. theta energy: -18.244 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: 4, replica: 8 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -219.215397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.215397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.227834 (E_RNA) where: Base-Base interactions energy: -125.742 where: short stacking energy: -87.823 Base-Backbone interact. energy: -0.162 local terms energy: -93.323980 where: bonds (distance) C4'-P energy: -15.506 bonds (distance) P-C4' energy: -21.692 flat angles C4'-P-C4' energy: -20.757 flat angles P-C4'-P energy: -12.887 tors. eta vs tors. theta energy: -22.482 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: 309 Temperature: 1.100000 Total energy: -204.393226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.393226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.473710 (E_RNA) where: Base-Base interactions energy: -115.460 where: short stacking energy: -77.276 Base-Backbone interact. energy: -0.277 local terms energy: -88.736232 where: bonds (distance) C4'-P energy: -17.076 bonds (distance) P-C4' energy: -22.711 flat angles C4'-P-C4' energy: -17.961 flat angles P-C4'-P energy: -15.072 tors. eta vs tors. theta energy: -15.916 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: 9 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -149.491159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.491159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.491159 (E_RNA) where: Base-Base interactions energy: -78.077 where: short stacking energy: -44.363 Base-Backbone interact. energy: -0.354 local terms energy: -71.060635 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -14.564 flat angles C4'-P-C4' energy: -17.043 flat angles P-C4'-P energy: -13.694 tors. eta vs tors. theta energy: -4.248 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: 7, replica: 3 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -184.233058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.233058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.365893 (E_RNA) where: Base-Base interactions energy: -100.286 where: short stacking energy: -59.256 Base-Backbone interact. energy: -0.185 local terms energy: -83.895556 where: bonds (distance) C4'-P energy: -19.600 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -16.879 flat angles P-C4'-P energy: -7.818 tors. eta vs tors. theta energy: -14.876 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: 6 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -158.300761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.300761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.300761 (E_RNA) where: Base-Base interactions energy: -77.266 where: short stacking energy: -51.545 Base-Backbone interact. energy: -0.551 local terms energy: -80.483857 where: bonds (distance) C4'-P energy: -21.503 bonds (distance) P-C4' energy: -20.515 flat angles C4'-P-C4' energy: -18.104 flat angles P-C4'-P energy: -8.540 tors. eta vs tors. theta energy: -11.821 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: 9, replica: 7 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -141.164741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.164741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.307995 (E_RNA) where: Base-Base interactions energy: -73.253 where: short stacking energy: -42.968 Base-Backbone interact. energy: -0.183 local terms energy: -67.872080 where: bonds (distance) C4'-P energy: -14.478 bonds (distance) P-C4' energy: -19.091 flat angles C4'-P-C4' energy: -21.699 flat angles P-C4'-P energy: -7.120 tors. eta vs tors. theta energy: -5.483 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: 10, replica: 1 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -136.064820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.064820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.072867 (E_RNA) where: Base-Base interactions energy: -71.407 where: short stacking energy: -32.458 Base-Backbone interact. energy: -0.728 local terms energy: -63.937399 where: bonds (distance) C4'-P energy: -12.882 bonds (distance) P-C4' energy: -16.763 flat angles C4'-P-C4' energy: -20.650 flat angles P-C4'-P energy: -11.637 tors. eta vs tors. theta energy: -2.005 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: 10 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -230.110993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.110993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.110993 (E_RNA) where: Base-Base interactions energy: -128.767 where: short stacking energy: -78.462 Base-Backbone interact. energy: -0.016 local terms energy: -101.328374 where: bonds (distance) C4'-P energy: -23.041 bonds (distance) P-C4' energy: -25.104 flat angles C4'-P-C4' energy: -19.092 flat angles P-C4'-P energy: -17.104 tors. eta vs tors. theta energy: -16.987 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: 2, replica: 2 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -234.430671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.430671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.519080 (E_RNA) where: Base-Base interactions energy: -122.220 where: short stacking energy: -79.387 Base-Backbone interact. energy: -0.079 local terms energy: -112.220077 where: bonds (distance) C4'-P energy: -22.974 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -24.284 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -23.271 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: 310 Temperature: 1.000000 Total energy: -196.665948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.665948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.001853 (E_RNA) where: Base-Base interactions energy: -103.296 where: short stacking energy: -70.417 Base-Backbone interact. energy: -0.044 local terms energy: -93.662579 where: bonds (distance) C4'-P energy: -18.339 bonds (distance) P-C4' energy: -22.106 flat angles C4'-P-C4' energy: -22.509 flat angles P-C4'-P energy: -12.771 tors. eta vs tors. theta energy: -17.937 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: 4 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -197.094399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.094399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.094399 (E_RNA) where: Base-Base interactions energy: -110.690 where: short stacking energy: -70.818 Base-Backbone interact. energy: 0.319 local terms energy: -86.723938 where: bonds (distance) C4'-P energy: -24.515 bonds (distance) P-C4' energy: -18.284 flat angles C4'-P-C4' energy: -18.262 flat angles P-C4'-P energy: -10.163 tors. eta vs tors. theta energy: -15.499 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: 5, replica: 9 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -168.535867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.535867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.636299 (E_RNA) where: Base-Base interactions energy: -88.777 where: short stacking energy: -58.698 Base-Backbone interact. energy: -0.024 local terms energy: -79.835850 where: bonds (distance) C4'-P energy: -20.227 bonds (distance) P-C4' energy: -18.827 flat angles C4'-P-C4' energy: -16.458 flat angles P-C4'-P energy: -12.516 tors. eta vs tors. theta energy: -11.808 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: 6, replica: 5 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -183.264969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.264969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.264969 (E_RNA) where: Base-Base interactions energy: -105.490 where: short stacking energy: -63.111 Base-Backbone interact. energy: -0.179 local terms energy: -77.595859 where: bonds (distance) C4'-P energy: -13.706 bonds (distance) P-C4' energy: -20.014 flat angles C4'-P-C4' energy: -15.063 flat angles P-C4'-P energy: -16.721 tors. eta vs tors. theta energy: -12.092 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: 7, replica: 6 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -151.991257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.991257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.991257 (E_RNA) where: Base-Base interactions energy: -85.982 where: short stacking energy: -47.551 Base-Backbone interact. energy: -0.086 local terms energy: -65.923097 where: bonds (distance) C4'-P energy: -16.571 bonds (distance) P-C4' energy: -20.248 flat angles C4'-P-C4' energy: -13.902 flat angles P-C4'-P energy: -8.061 tors. eta vs tors. theta energy: -7.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -164.536455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.536455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.536455 (E_RNA) where: Base-Base interactions energy: -98.791 where: short stacking energy: -50.378 Base-Backbone interact. energy: -0.284 local terms energy: -65.461880 where: bonds (distance) C4'-P energy: -20.777 bonds (distance) P-C4' energy: -11.920 flat angles C4'-P-C4' energy: -13.880 flat angles P-C4'-P energy: -13.298 tors. eta vs tors. theta energy: -5.587 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: 9, replica: 1 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -153.121796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.121796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.173530 (E_RNA) where: Base-Base interactions energy: -80.636 where: short stacking energy: -43.897 Base-Backbone interact. energy: -0.005 local terms energy: -72.532267 where: bonds (distance) C4'-P energy: -19.059 bonds (distance) P-C4' energy: -13.758 flat angles C4'-P-C4' energy: -21.041 flat angles P-C4'-P energy: -9.032 tors. eta vs tors. theta energy: -9.642 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: 10, replica: 7 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -150.605217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.605217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.605217 (E_RNA) where: Base-Base interactions energy: -80.371 where: short stacking energy: -40.662 Base-Backbone interact. energy: 2.430 local terms energy: -72.663912 where: bonds (distance) C4'-P energy: -19.236 bonds (distance) P-C4' energy: -17.213 flat angles C4'-P-C4' energy: -14.901 flat angles P-C4'-P energy: -12.942 tors. eta vs tors. theta energy: -8.372 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: 10 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -227.815801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.815801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.872354 (E_RNA) where: Base-Base interactions energy: -128.166 where: short stacking energy: -87.574 Base-Backbone interact. energy: 0.335 local terms energy: -100.041299 where: bonds (distance) C4'-P energy: -19.341 bonds (distance) P-C4' energy: -21.306 flat angles C4'-P-C4' energy: -19.068 flat angles P-C4'-P energy: -17.127 tors. eta vs tors. theta energy: -23.199 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: 2 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -230.220701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.220701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.220701 (E_RNA) where: Base-Base interactions energy: -125.661 where: short stacking energy: -79.917 Base-Backbone interact. energy: -0.099 local terms energy: -104.460533 where: bonds (distance) C4'-P energy: -20.396 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -20.433 flat angles P-C4'-P energy: -15.408 tors. eta vs tors. theta energy: -24.386 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: 3, replica: 8 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -219.846896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.846896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.245986 (E_RNA) where: Base-Base interactions energy: -114.890 where: short stacking energy: -73.825 Base-Backbone interact. energy: 0.232 local terms energy: -105.587976 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -20.892 flat angles C4'-P-C4' energy: -19.911 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -23.835 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -199.552900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.552900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.554397 (E_RNA) where: Base-Base interactions energy: -109.092 where: short stacking energy: -70.823 Base-Backbone interact. energy: -0.044 local terms energy: -90.418300 where: bonds (distance) C4'-P energy: -17.677 bonds (distance) P-C4' energy: -19.021 flat angles C4'-P-C4' energy: -20.890 flat angles P-C4'-P energy: -14.732 tors. eta vs tors. theta energy: -18.098 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: 9 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -178.631355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.631355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.631355 (E_RNA) where: Base-Base interactions energy: -97.562 where: short stacking energy: -58.923 Base-Backbone interact. energy: -0.432 local terms energy: -80.637334 where: bonds (distance) C4'-P energy: -21.431 bonds (distance) P-C4' energy: -21.004 flat angles C4'-P-C4' energy: -13.876 flat angles P-C4'-P energy: -14.664 tors. eta vs tors. theta energy: -9.662 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: 5 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -162.655916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.655916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.678763 (E_RNA) where: Base-Base interactions energy: -89.428 where: short stacking energy: -57.538 Base-Backbone interact. energy: -0.162 local terms energy: -73.088145 where: bonds (distance) C4'-P energy: -17.031 bonds (distance) P-C4' energy: -15.673 flat angles C4'-P-C4' energy: -16.831 flat angles P-C4'-P energy: -12.920 tors. eta vs tors. theta energy: -10.634 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: 6 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -164.480835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.480835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.497641 (E_RNA) where: Base-Base interactions energy: -91.591 where: short stacking energy: -53.660 Base-Backbone interact. energy: -0.150 local terms energy: -72.756876 where: bonds (distance) C4'-P energy: -17.445 bonds (distance) P-C4' energy: -18.689 flat angles C4'-P-C4' energy: -16.957 flat angles P-C4'-P energy: -14.017 tors. eta vs tors. theta energy: -5.650 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: 1 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -152.118944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.118944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.118944 (E_RNA) where: Base-Base interactions energy: -75.635 where: short stacking energy: -53.147 Base-Backbone interact. energy: -0.083 local terms energy: -76.401553 where: bonds (distance) C4'-P energy: -19.030 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -14.665 flat angles P-C4'-P energy: -10.418 tors. eta vs tors. theta energy: -8.355 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: 9, replica: 3 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -158.073521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.073521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.098579 (E_RNA) where: Base-Base interactions energy: -89.387 where: short stacking energy: -53.242 Base-Backbone interact. energy: -0.081 local terms energy: -68.630959 where: bonds (distance) C4'-P energy: -16.922 bonds (distance) P-C4' energy: -18.708 flat angles C4'-P-C4' energy: -14.698 flat angles P-C4'-P energy: -6.662 tors. eta vs tors. theta energy: -11.640 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: 7 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -148.146418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.146418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.146418 (E_RNA) where: Base-Base interactions energy: -77.455 where: short stacking energy: -44.437 Base-Backbone interact. energy: -0.097 local terms energy: -70.594173 where: bonds (distance) C4'-P energy: -14.667 bonds (distance) P-C4' energy: -19.279 flat angles C4'-P-C4' energy: -20.215 flat angles P-C4'-P energy: -5.131 tors. eta vs tors. theta energy: -11.303 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: 1, replica: 10 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -230.629420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.629420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.629420 (E_RNA) where: Base-Base interactions energy: -128.567 where: short stacking energy: -82.875 Base-Backbone interact. energy: -0.651 local terms energy: -101.411229 where: bonds (distance) C4'-P energy: -19.046 bonds (distance) P-C4' energy: -23.941 flat angles C4'-P-C4' energy: -23.642 flat angles P-C4'-P energy: -15.334 tors. eta vs tors. theta energy: -19.448 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: 2, replica: 2 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -206.593616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.593616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.710671 (E_RNA) where: Base-Base interactions energy: -109.236 where: short stacking energy: -66.526 Base-Backbone interact. energy: 0.983 local terms energy: -98.457606 where: bonds (distance) C4'-P energy: -18.359 bonds (distance) P-C4' energy: -20.206 flat angles C4'-P-C4' energy: -24.469 flat angles P-C4'-P energy: -12.859 tors. eta vs tors. theta energy: -22.565 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: 8 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -192.853413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.853413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.007205 (E_RNA) where: Base-Base interactions energy: -100.653 where: short stacking energy: -61.951 Base-Backbone interact. energy: -0.044 local terms energy: -92.309943 where: bonds (distance) C4'-P energy: -19.478 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -22.209 flat angles P-C4'-P energy: -12.511 tors. eta vs tors. theta energy: -16.542 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: 4 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -197.078190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.078190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.114625 (E_RNA) where: Base-Base interactions energy: -115.509 where: short stacking energy: -56.111 Base-Backbone interact. energy: -0.172 local terms energy: -81.433372 where: bonds (distance) C4'-P energy: -24.444 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -15.781 flat angles P-C4'-P energy: -8.858 tors. eta vs tors. theta energy: -10.407 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: 312 Temperature: 1.100000 Total energy: -188.569705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.569705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.591161 (E_RNA) where: Base-Base interactions energy: -103.884 where: short stacking energy: -57.510 Base-Backbone interact. energy: -0.326 local terms energy: -84.381787 where: bonds (distance) C4'-P energy: -16.149 bonds (distance) P-C4' energy: -19.989 flat angles C4'-P-C4' energy: -19.478 flat angles P-C4'-P energy: -12.147 tors. eta vs tors. theta energy: -16.618 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: 5 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -170.908204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.908204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.908204 (E_RNA) where: Base-Base interactions energy: -92.926 where: short stacking energy: -62.148 Base-Backbone interact. energy: -0.553 local terms energy: -77.428821 where: bonds (distance) C4'-P energy: -13.573 bonds (distance) P-C4' energy: -22.712 flat angles C4'-P-C4' energy: -18.464 flat angles P-C4'-P energy: -14.663 tors. eta vs tors. theta energy: -8.016 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: 6 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -151.514232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.514232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.636209 (E_RNA) where: Base-Base interactions energy: -76.775 where: short stacking energy: -45.337 Base-Backbone interact. energy: -0.076 local terms energy: -74.785141 where: bonds (distance) C4'-P energy: -19.911 bonds (distance) P-C4' energy: -19.396 flat angles C4'-P-C4' energy: -14.050 flat angles P-C4'-P energy: -13.165 tors. eta vs tors. theta energy: -8.263 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: 8, replica: 1 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -148.008777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.008777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.027903 (E_RNA) where: Base-Base interactions energy: -69.425 where: short stacking energy: -42.337 Base-Backbone interact. energy: -0.360 local terms energy: -78.242643 where: bonds (distance) C4'-P energy: -19.778 bonds (distance) P-C4' energy: -21.843 flat angles C4'-P-C4' energy: -10.591 flat angles P-C4'-P energy: -17.451 tors. eta vs tors. theta energy: -8.580 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: 9, replica: 3 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -144.169815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.169815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.208746 (E_RNA) where: Base-Base interactions energy: -76.135 where: short stacking energy: -41.397 Base-Backbone interact. energy: -0.231 local terms energy: -67.842914 where: bonds (distance) C4'-P energy: -18.409 bonds (distance) P-C4' energy: -21.331 flat angles C4'-P-C4' energy: -15.222 flat angles P-C4'-P energy: -9.522 tors. eta vs tors. theta energy: -3.358 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: 7 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -131.955911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.955911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.955911 (E_RNA) where: Base-Base interactions energy: -59.257 where: short stacking energy: -33.396 Base-Backbone interact. energy: -0.221 local terms energy: -72.477897 where: bonds (distance) C4'-P energy: -19.325 bonds (distance) P-C4' energy: -22.516 flat angles C4'-P-C4' energy: -15.750 flat angles P-C4'-P energy: -10.868 tors. eta vs tors. theta energy: -4.018 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: 1, replica: 10 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -223.784181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.784181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.784181 (E_RNA) where: Base-Base interactions energy: -130.770 where: short stacking energy: -79.910 Base-Backbone interact. energy: -0.113 local terms energy: -92.901287 where: bonds (distance) C4'-P energy: -20.587 bonds (distance) P-C4' energy: -21.601 flat angles C4'-P-C4' energy: -20.066 flat angles P-C4'-P energy: -12.898 tors. eta vs tors. theta energy: -17.750 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: 8 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -212.570314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.570314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.709337 (E_RNA) where: Base-Base interactions energy: -124.947 where: short stacking energy: -69.201 Base-Backbone interact. energy: -0.116 local terms energy: -87.645509 where: bonds (distance) C4'-P energy: -19.791 bonds (distance) P-C4' energy: -15.723 flat angles C4'-P-C4' energy: -18.219 flat angles P-C4'-P energy: -16.066 tors. eta vs tors. theta energy: -17.847 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: 3, replica: 2 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -212.631376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.631376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.798393 (E_RNA) where: Base-Base interactions energy: -119.871 where: short stacking energy: -75.625 Base-Backbone interact. energy: -0.163 local terms energy: -92.764405 where: bonds (distance) C4'-P energy: -19.555 bonds (distance) P-C4' energy: -21.331 flat angles C4'-P-C4' energy: -18.798 flat angles P-C4'-P energy: -12.625 tors. eta vs tors. theta energy: -20.455 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: 4, replica: 9 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -212.230749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.230749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.230749 (E_RNA) where: Base-Base interactions energy: -118.520 where: short stacking energy: -74.973 Base-Backbone interact. energy: -0.242 local terms energy: -93.468530 where: bonds (distance) C4'-P energy: -20.050 bonds (distance) P-C4' energy: -20.223 flat angles C4'-P-C4' energy: -19.294 flat angles P-C4'-P energy: -13.370 tors. eta vs tors. theta energy: -20.532 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -184.936151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.936151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.054706 (E_RNA) where: Base-Base interactions energy: -95.756 where: short stacking energy: -55.397 Base-Backbone interact. energy: -0.136 local terms energy: -89.162607 where: bonds (distance) C4'-P energy: -22.121 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -23.475 flat angles P-C4'-P energy: -10.991 tors. eta vs tors. theta energy: -10.177 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: 6, replica: 6 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -161.175519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.175519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.210958 (E_RNA) where: Base-Base interactions energy: -85.974 where: short stacking energy: -49.941 Base-Backbone interact. energy: -0.217 local terms energy: -75.019676 where: bonds (distance) C4'-P energy: -19.345 bonds (distance) P-C4' energy: -22.662 flat angles C4'-P-C4' energy: -10.760 flat angles P-C4'-P energy: -12.478 tors. eta vs tors. theta energy: -9.776 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: 313 Temperature: 1.200000 Total energy: -152.288294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.288294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.288524 (E_RNA) where: Base-Base interactions energy: -74.655 where: short stacking energy: -40.942 Base-Backbone interact. energy: -0.537 local terms energy: -77.096184 where: bonds (distance) C4'-P energy: -19.221 bonds (distance) P-C4' energy: -23.624 flat angles C4'-P-C4' energy: -20.516 flat angles P-C4'-P energy: -9.831 tors. eta vs tors. theta energy: -3.904 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: 8, replica: 3 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -160.305980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.305980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.310481 (E_RNA) where: Base-Base interactions energy: -81.067 where: short stacking energy: -48.840 Base-Backbone interact. energy: -0.398 local terms energy: -78.845435 where: bonds (distance) C4'-P energy: -16.753 bonds (distance) P-C4' energy: -13.527 flat angles C4'-P-C4' energy: -21.484 flat angles P-C4'-P energy: -13.673 tors. eta vs tors. theta energy: -13.408 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: 1 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -135.999582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.999582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.999582 (E_RNA) where: Base-Base interactions energy: -64.102 where: short stacking energy: -36.511 Base-Backbone interact. energy: -0.424 local terms energy: -71.474047 where: bonds (distance) C4'-P energy: -18.553 bonds (distance) P-C4' energy: -15.450 flat angles C4'-P-C4' energy: -21.609 flat angles P-C4'-P energy: -11.302 tors. eta vs tors. theta energy: -4.560 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: 10, replica: 7 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -134.307811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.307811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.322082 (E_RNA) where: Base-Base interactions energy: -74.118 where: short stacking energy: -41.349 Base-Backbone interact. energy: 0.048 local terms energy: -60.251872 where: bonds (distance) C4'-P energy: -19.582 bonds (distance) P-C4' energy: -17.559 flat angles C4'-P-C4' energy: -8.688 flat angles P-C4'-P energy: -10.625 tors. eta vs tors. theta energy: -3.798 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: 8 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -234.304086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.304086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.321219 (E_RNA) where: Base-Base interactions energy: -123.797 where: short stacking energy: -77.413 Base-Backbone interact. energy: -0.274 local terms energy: -110.250340 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -21.619 flat angles C4'-P-C4' energy: -25.011 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: -20.270 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: 10 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -236.251784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.251784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.255076 (E_RNA) where: Base-Base interactions energy: -133.308 where: short stacking energy: -81.755 Base-Backbone interact. energy: -0.002 local terms energy: -102.945355 where: bonds (distance) C4'-P energy: -21.050 bonds (distance) P-C4' energy: -23.273 flat angles C4'-P-C4' energy: -24.391 flat angles P-C4'-P energy: -17.291 tors. eta vs tors. theta energy: -16.941 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: 9 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -211.610909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.610909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.651255 (E_RNA) where: Base-Base interactions energy: -119.700 where: short stacking energy: -80.689 Base-Backbone interact. energy: -0.439 local terms energy: -91.511838 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -17.652 flat angles C4'-P-C4' energy: -21.965 flat angles P-C4'-P energy: -12.448 tors. eta vs tors. theta energy: -19.737 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: 314 Temperature: 1.050000 Total energy: -209.311531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.311531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.745470 (E_RNA) where: Base-Base interactions energy: -117.303 where: short stacking energy: -71.017 Base-Backbone interact. energy: -0.119 local terms energy: -92.323711 where: bonds (distance) C4'-P energy: -25.082 bonds (distance) P-C4' energy: -15.461 flat angles C4'-P-C4' energy: -21.661 flat angles P-C4'-P energy: -12.883 tors. eta vs tors. theta energy: -17.237 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -177.859244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.859244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.859244 (E_RNA) where: Base-Base interactions energy: -93.971 where: short stacking energy: -64.929 Base-Backbone interact. energy: -0.113 local terms energy: -83.775696 where: bonds (distance) C4'-P energy: -20.769 bonds (distance) P-C4' energy: -21.928 flat angles C4'-P-C4' energy: -16.302 flat angles P-C4'-P energy: -10.842 tors. eta vs tors. theta energy: -13.934 Dist. restrs. and SS energy: 0.000 (S_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: -163.287340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.287340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.312490 (E_RNA) where: Base-Base interactions energy: -81.256 where: short stacking energy: -49.959 Base-Backbone interact. energy: -0.360 local terms energy: -81.696574 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -20.515 flat angles C4'-P-C4' energy: -19.631 flat angles P-C4'-P energy: -10.431 tors. eta vs tors. theta energy: -10.044 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: 7, replica: 3 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -150.621411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.621411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.621411 (E_RNA) where: Base-Base interactions energy: -73.170 where: short stacking energy: -44.912 Base-Backbone interact. energy: -0.255 local terms energy: -77.196412 where: bonds (distance) C4'-P energy: -18.288 bonds (distance) P-C4' energy: -20.657 flat angles C4'-P-C4' energy: -23.470 flat angles P-C4'-P energy: -9.020 tors. eta vs tors. theta energy: -5.761 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: 5 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -153.397361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.397361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.676908 (E_RNA) where: Base-Base interactions energy: -74.767 where: short stacking energy: -43.630 Base-Backbone interact. energy: 0.225 local terms energy: -79.134365 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -20.527 flat angles C4'-P-C4' energy: -16.701 flat angles P-C4'-P energy: -10.625 tors. eta vs tors. theta energy: -10.345 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: 9, replica: 7 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -136.753837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.753837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.958057 (E_RNA) where: Base-Base interactions energy: -72.855 where: short stacking energy: -46.874 Base-Backbone interact. energy: -0.293 local terms energy: -63.809977 where: bonds (distance) C4'-P energy: -14.696 bonds (distance) P-C4' energy: -15.219 flat angles C4'-P-C4' energy: -15.703 flat angles P-C4'-P energy: -11.324 tors. eta vs tors. theta energy: -6.867 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: 314 Temperature: 1.350000 Total energy: -127.979261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.979261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.979261 (E_RNA) where: Base-Base interactions energy: -56.415 where: short stacking energy: -31.424 Base-Backbone interact. energy: -1.142 local terms energy: -70.422526 where: bonds (distance) C4'-P energy: -17.145 bonds (distance) P-C4' energy: -21.643 flat angles C4'-P-C4' energy: -16.536 flat angles P-C4'-P energy: -12.644 tors. eta vs tors. theta energy: -2.454 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -233.210290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.210290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.210290 (E_RNA) where: Base-Base interactions energy: -129.669 where: short stacking energy: -85.581 Base-Backbone interact. energy: -0.096 local terms energy: -103.445966 where: bonds (distance) C4'-P energy: -17.544 bonds (distance) P-C4' energy: -22.681 flat angles C4'-P-C4' energy: -21.580 flat angles P-C4'-P energy: -15.325 tors. eta vs tors. theta energy: -26.315 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -200.933507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.933507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.064785 (E_RNA) where: Base-Base interactions energy: -105.080 where: short stacking energy: -73.366 Base-Backbone interact. energy: -0.086 local terms energy: -95.898379 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -20.528 flat angles C4'-P-C4' energy: -20.830 flat angles P-C4'-P energy: -16.044 tors. eta vs tors. theta energy: -17.350 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: 10 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -207.803169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.803169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.803169 (E_RNA) where: Base-Base interactions energy: -120.539 where: short stacking energy: -66.449 Base-Backbone interact. energy: -0.499 local terms energy: -86.765535 where: bonds (distance) C4'-P energy: -20.504 bonds (distance) P-C4' energy: -23.853 flat angles C4'-P-C4' energy: -18.190 flat angles P-C4'-P energy: -16.198 tors. eta vs tors. theta energy: -8.021 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: 4, replica: 4 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -197.540711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.540711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.540711 (E_RNA) where: Base-Base interactions energy: -105.814 where: short stacking energy: -67.565 Base-Backbone interact. energy: -0.131 local terms energy: -91.594876 where: bonds (distance) C4'-P energy: -19.712 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -22.756 flat angles P-C4'-P energy: -12.957 tors. eta vs tors. theta energy: -11.821 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: 315 Temperature: 1.100000 Total energy: -183.225342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.225342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.225342 (E_RNA) where: Base-Base interactions energy: -96.765 where: short stacking energy: -56.401 Base-Backbone interact. energy: -0.282 local terms energy: -86.177852 where: bonds (distance) C4'-P energy: -19.770 bonds (distance) P-C4' energy: -19.883 flat angles C4'-P-C4' energy: -19.476 flat angles P-C4'-P energy: -10.498 tors. eta vs tors. theta energy: -16.550 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: 6, replica: 3 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -203.715460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.715460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.715460 (E_RNA) where: Base-Base interactions energy: -113.584 where: short stacking energy: -72.320 Base-Backbone interact. energy: 0.674 local terms energy: -90.806024 where: bonds (distance) C4'-P energy: -17.163 bonds (distance) P-C4' energy: -19.386 flat angles C4'-P-C4' energy: -20.280 flat angles P-C4'-P energy: -10.949 tors. eta vs tors. theta energy: -23.028 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: 7, replica: 6 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -156.093074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.093074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.227873 (E_RNA) where: Base-Base interactions energy: -82.351 where: short stacking energy: -53.805 Base-Backbone interact. energy: -0.256 local terms energy: -73.620421 where: bonds (distance) C4'-P energy: -16.707 bonds (distance) P-C4' energy: -21.101 flat angles C4'-P-C4' energy: -16.824 flat angles P-C4'-P energy: -7.995 tors. eta vs tors. theta energy: -10.994 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: 8, replica: 7 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -168.152460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.152460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.152460 (E_RNA) where: Base-Base interactions energy: -83.939 where: short stacking energy: -55.447 Base-Backbone interact. energy: -0.428 local terms energy: -83.785427 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -20.472 flat angles C4'-P-C4' energy: -13.508 flat angles P-C4'-P energy: -16.206 tors. eta vs tors. theta energy: -11.973 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: 9, replica: 5 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -137.623264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.623264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.623264 (E_RNA) where: Base-Base interactions energy: -73.583 where: short stacking energy: -45.479 Base-Backbone interact. energy: -0.834 local terms energy: -63.206700 where: bonds (distance) C4'-P energy: -10.675 bonds (distance) P-C4' energy: -18.535 flat angles C4'-P-C4' energy: -17.824 flat angles P-C4'-P energy: -8.041 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: 10, replica: 1 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -141.944882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.944882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.950688 (E_RNA) where: Base-Base interactions energy: -71.035 where: short stacking energy: -33.616 Base-Backbone interact. energy: 1.661 local terms energy: -72.576611 where: bonds (distance) C4'-P energy: -14.111 bonds (distance) P-C4' energy: -21.116 flat angles C4'-P-C4' energy: -19.556 flat angles P-C4'-P energy: -13.745 tors. eta vs tors. theta energy: -4.048 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: 9 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -236.550499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.550499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.828798 (E_RNA) where: Base-Base interactions energy: -135.920 where: short stacking energy: -89.990 Base-Backbone interact. energy: -0.184 local terms energy: -100.724912 where: bonds (distance) C4'-P energy: -22.282 bonds (distance) P-C4' energy: -23.371 flat angles C4'-P-C4' energy: -18.940 flat angles P-C4'-P energy: -11.453 tors. eta vs tors. theta energy: -24.679 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -219.446793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.446793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.446793 (E_RNA) where: Base-Base interactions energy: -120.437 where: short stacking energy: -75.218 Base-Backbone interact. energy: -0.212 local terms energy: -98.797552 where: bonds (distance) C4'-P energy: -21.580 bonds (distance) P-C4' energy: -22.743 flat angles C4'-P-C4' energy: -22.325 flat angles P-C4'-P energy: -12.840 tors. eta vs tors. theta energy: -19.309 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: 3, replica: 4 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -209.527753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.527753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.597995 (E_RNA) where: Base-Base interactions energy: -111.734 where: short stacking energy: -68.712 Base-Backbone interact. energy: -0.108 local terms energy: -97.756315 where: bonds (distance) C4'-P energy: -19.915 bonds (distance) P-C4' energy: -21.573 flat angles C4'-P-C4' energy: -22.668 flat angles P-C4'-P energy: -11.653 tors. eta vs tors. theta energy: -21.947 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: 316 Temperature: 1.050000 Total energy: -175.828136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.828136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.839019 (E_RNA) where: Base-Base interactions energy: -97.192 where: short stacking energy: -51.304 Base-Backbone interact. energy: -0.664 local terms energy: -77.983114 where: bonds (distance) C4'-P energy: -18.950 bonds (distance) P-C4' energy: -13.500 flat angles C4'-P-C4' energy: -21.518 flat angles P-C4'-P energy: -11.894 tors. eta vs tors. theta energy: -12.121 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: 316 Temperature: 1.100000 Total energy: -188.654912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.654912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.674550 (E_RNA) where: Base-Base interactions energy: -99.946 where: short stacking energy: -60.445 Base-Backbone interact. energy: -0.175 local terms energy: -88.553757 where: bonds (distance) C4'-P energy: -17.077 bonds (distance) P-C4' energy: -23.832 flat angles C4'-P-C4' energy: -19.466 flat angles P-C4'-P energy: -11.126 tors. eta vs tors. theta energy: -17.054 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: 2 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -173.513945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.513945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.569625 (E_RNA) where: Base-Base interactions energy: -93.603 where: short stacking energy: -55.273 Base-Backbone interact. energy: -0.182 local terms energy: -79.784923 where: bonds (distance) C4'-P energy: -13.143 bonds (distance) P-C4' energy: -18.311 flat angles C4'-P-C4' energy: -18.881 flat angles P-C4'-P energy: -12.378 tors. eta vs tors. theta energy: -17.072 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: 7 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -162.899561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.899561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.920331 (E_RNA) where: Base-Base interactions energy: -83.734 where: short stacking energy: -59.007 Base-Backbone interact. energy: -0.142 local terms energy: -79.044125 where: bonds (distance) C4'-P energy: -20.897 bonds (distance) P-C4' energy: -14.243 flat angles C4'-P-C4' energy: -19.305 flat angles P-C4'-P energy: -4.008 tors. eta vs tors. theta energy: -20.591 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: 6 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -142.309197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.309197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.320063 (E_RNA) where: Base-Base interactions energy: -73.872 where: short stacking energy: -36.987 Base-Backbone interact. energy: -0.202 local terms energy: -68.246295 where: bonds (distance) C4'-P energy: -13.342 bonds (distance) P-C4' energy: -18.339 flat angles C4'-P-C4' energy: -19.996 flat angles P-C4'-P energy: -10.529 tors. eta vs tors. theta energy: -6.041 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: 316 Temperature: 1.300000 Total energy: -138.671249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.671249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.687254 (E_RNA) where: Base-Base interactions energy: -66.824 where: short stacking energy: -36.601 Base-Backbone interact. energy: -0.127 local terms energy: -71.735901 where: bonds (distance) C4'-P energy: -20.987 bonds (distance) P-C4' energy: -22.105 flat angles C4'-P-C4' energy: -10.807 flat angles P-C4'-P energy: -11.521 tors. eta vs tors. theta energy: -6.316 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: 316 Temperature: 1.350000 Total energy: -138.952813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.952813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.033843 (E_RNA) where: Base-Base interactions energy: -66.165 where: short stacking energy: -40.205 Base-Backbone interact. energy: 0.030 local terms energy: -72.898548 where: bonds (distance) C4'-P energy: -20.910 bonds (distance) P-C4' energy: -18.640 flat angles C4'-P-C4' energy: -20.742 flat angles P-C4'-P energy: -12.049 tors. eta vs tors. theta energy: -0.558 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: 9 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -237.800830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.800830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.800830 (E_RNA) where: Base-Base interactions energy: -143.621 where: short stacking energy: -93.657 Base-Backbone interact. energy: -0.187 local terms energy: -93.992383 where: bonds (distance) C4'-P energy: -17.727 bonds (distance) P-C4' energy: -15.671 flat angles C4'-P-C4' energy: -22.990 flat angles P-C4'-P energy: -12.124 tors. eta vs tors. theta energy: -25.481 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: 2, replica: 4 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -213.926227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.926227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.926227 (E_RNA) where: Base-Base interactions energy: -125.059 where: short stacking energy: -82.461 Base-Backbone interact. energy: 0.149 local terms energy: -89.016038 where: bonds (distance) C4'-P energy: -16.911 bonds (distance) P-C4' energy: -17.050 flat angles C4'-P-C4' energy: -23.209 flat angles P-C4'-P energy: -13.334 tors. eta vs tors. theta energy: -18.514 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: 3, replica: 8 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -214.006589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.006589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.122793 (E_RNA) where: Base-Base interactions energy: -114.720 where: short stacking energy: -69.369 Base-Backbone interact. energy: 1.051 local terms energy: -100.453416 where: bonds (distance) C4'-P energy: -22.818 bonds (distance) P-C4' energy: -22.095 flat angles C4'-P-C4' energy: -21.971 flat angles P-C4'-P energy: -14.411 tors. eta vs tors. theta energy: -19.159 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: 4, replica: 3 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -198.871032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.871032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.072241 (E_RNA) where: Base-Base interactions energy: -113.041 where: short stacking energy: -68.899 Base-Backbone interact. energy: -0.044 local terms energy: -85.987033 where: bonds (distance) C4'-P energy: -20.031 bonds (distance) P-C4' energy: -21.642 flat angles C4'-P-C4' energy: -19.921 flat angles P-C4'-P energy: -9.196 tors. eta vs tors. theta energy: -15.197 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: 5, replica: 10 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -184.347864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.347864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.347864 (E_RNA) where: Base-Base interactions energy: -97.456 where: short stacking energy: -52.257 Base-Backbone interact. energy: -0.145 local terms energy: -86.746864 where: bonds (distance) C4'-P energy: -18.512 bonds (distance) P-C4' energy: -20.746 flat angles C4'-P-C4' energy: -19.992 flat angles P-C4'-P energy: -13.910 tors. eta vs tors. theta energy: -13.588 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: 6, replica: 2 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -182.119355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.119355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.124267 (E_RNA) where: Base-Base interactions energy: -102.679 where: short stacking energy: -58.446 Base-Backbone interact. energy: -0.072 local terms energy: -79.373234 where: bonds (distance) C4'-P energy: -13.776 bonds (distance) P-C4' energy: -18.115 flat angles C4'-P-C4' energy: -17.636 flat angles P-C4'-P energy: -11.167 tors. eta vs tors. theta energy: -18.679 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: 7 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -161.957694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.957694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.977769 (E_RNA) where: Base-Base interactions energy: -80.593 where: short stacking energy: -45.669 Base-Backbone interact. energy: -0.162 local terms energy: -81.222086 where: bonds (distance) C4'-P energy: -17.589 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -19.254 flat angles P-C4'-P energy: -10.268 tors. eta vs tors. theta energy: -10.856 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: 8, replica: 1 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -135.061556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.061556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.061556 (E_RNA) where: Base-Base interactions energy: -67.936 where: short stacking energy: -36.382 Base-Backbone interact. energy: -1.006 local terms energy: -66.120395 where: bonds (distance) C4'-P energy: -16.415 bonds (distance) P-C4' energy: -20.883 flat angles C4'-P-C4' energy: -18.373 flat angles P-C4'-P energy: -7.246 tors. eta vs tors. theta energy: -3.203 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: 9, replica: 6 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -143.912741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.912741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.914204 (E_RNA) where: Base-Base interactions energy: -71.519 where: short stacking energy: -40.810 Base-Backbone interact. energy: 0.042 local terms energy: -72.437284 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -22.414 flat angles C4'-P-C4' energy: -14.529 flat angles P-C4'-P energy: -12.857 tors. eta vs tors. theta energy: -2.908 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: 5 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -145.268852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.268852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.349699 (E_RNA) where: Base-Base interactions energy: -74.945 where: short stacking energy: -46.472 Base-Backbone interact. energy: 0.763 local terms energy: -71.167324 where: bonds (distance) C4'-P energy: -17.226 bonds (distance) P-C4' energy: -22.337 flat angles C4'-P-C4' energy: -17.953 flat angles P-C4'-P energy: -8.455 tors. eta vs tors. theta energy: -5.197 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: 4 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -235.277428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.277428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.330229 (E_RNA) where: Base-Base interactions energy: -136.965 where: short stacking energy: -89.712 Base-Backbone interact. energy: -0.111 local terms energy: -98.255199 where: bonds (distance) C4'-P energy: -18.561 bonds (distance) P-C4' energy: -21.916 flat angles C4'-P-C4' energy: -22.772 flat angles P-C4'-P energy: -14.330 tors. eta vs tors. theta energy: -20.676 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: 9 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -218.540747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.540747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.776968 (E_RNA) where: Base-Base interactions energy: -120.851 where: short stacking energy: -75.026 Base-Backbone interact. energy: -0.344 local terms energy: -97.582032 where: bonds (distance) C4'-P energy: -17.456 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -21.863 flat angles P-C4'-P energy: -16.409 tors. eta vs tors. theta energy: -18.030 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: 3, replica: 3 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -209.585278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.585278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.590019 (E_RNA) where: Base-Base interactions energy: -115.242 where: short stacking energy: -69.981 Base-Backbone interact. energy: -0.048 local terms energy: -94.300459 where: bonds (distance) C4'-P energy: -19.829 bonds (distance) P-C4' energy: -19.076 flat angles C4'-P-C4' energy: -16.594 flat angles P-C4'-P energy: -15.240 tors. eta vs tors. theta energy: -23.560 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: 8 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -202.269232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.269232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.635714 (E_RNA) where: Base-Base interactions energy: -108.721 where: short stacking energy: -61.672 Base-Backbone interact. energy: -0.198 local terms energy: -93.716964 where: bonds (distance) C4'-P energy: -20.437 bonds (distance) P-C4' energy: -18.961 flat angles C4'-P-C4' energy: -23.606 flat angles P-C4'-P energy: -12.668 tors. eta vs tors. theta energy: -18.045 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: 5, replica: 10 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -185.326924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.326924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.341406 (E_RNA) where: Base-Base interactions energy: -103.326 where: short stacking energy: -61.588 Base-Backbone interact. energy: -0.219 local terms energy: -81.796284 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -20.599 flat angles C4'-P-C4' energy: -16.953 flat angles P-C4'-P energy: -8.816 tors. eta vs tors. theta energy: -14.049 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: 318 Temperature: 1.150000 Total energy: -173.061955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.061955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.061955 (E_RNA) where: Base-Base interactions energy: -89.688 where: short stacking energy: -58.211 Base-Backbone interact. energy: -0.059 local terms energy: -83.315034 where: bonds (distance) C4'-P energy: -17.017 bonds (distance) P-C4' energy: -18.040 flat angles C4'-P-C4' energy: -22.606 flat angles P-C4'-P energy: -13.051 tors. eta vs tors. theta energy: -12.601 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: 7, replica: 1 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -148.575606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.575606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.629080 (E_RNA) where: Base-Base interactions energy: -75.157 where: short stacking energy: -38.470 Base-Backbone interact. energy: -0.112 local terms energy: -73.360036 where: bonds (distance) C4'-P energy: -13.607 bonds (distance) P-C4' energy: -20.061 flat angles C4'-P-C4' energy: -17.097 flat angles P-C4'-P energy: -15.086 tors. eta vs tors. theta energy: -7.509 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: 7 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -154.957913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.957913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.006514 (E_RNA) where: Base-Base interactions energy: -87.344 where: short stacking energy: -52.679 Base-Backbone interact. energy: 0.256 local terms energy: -67.918737 where: bonds (distance) C4'-P energy: -15.421 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -17.181 flat angles P-C4'-P energy: -11.983 tors. eta vs tors. theta energy: -4.919 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: 5 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -163.196883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.196883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.227735 (E_RNA) where: Base-Base interactions energy: -90.772 where: short stacking energy: -61.765 Base-Backbone interact. energy: 0.619 local terms energy: -73.074362 where: bonds (distance) C4'-P energy: -17.306 bonds (distance) P-C4' energy: -20.221 flat angles C4'-P-C4' energy: -17.928 flat angles P-C4'-P energy: -6.130 tors. eta vs tors. theta energy: -11.488 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: 318 Temperature: 1.350000 Total energy: -136.946522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.946522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.985243 (E_RNA) where: Base-Base interactions energy: -72.229 where: short stacking energy: -39.602 Base-Backbone interact. energy: 0.683 local terms energy: -65.439086 where: bonds (distance) C4'-P energy: -13.892 bonds (distance) P-C4' energy: -19.933 flat angles C4'-P-C4' energy: -16.826 flat angles P-C4'-P energy: -9.850 tors. eta vs tors. theta energy: -4.938 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: 4 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -220.092035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.092035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.113648 (E_RNA) where: Base-Base interactions energy: -123.531 where: short stacking energy: -79.590 Base-Backbone interact. energy: -0.034 local terms energy: -96.548717 where: bonds (distance) C4'-P energy: -20.189 bonds (distance) P-C4' energy: -20.604 flat angles C4'-P-C4' energy: -21.012 flat angles P-C4'-P energy: -14.627 tors. eta vs tors. theta energy: -20.117 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: 3 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -238.390303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.390303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.418569 (E_RNA) where: Base-Base interactions energy: -144.480 where: short stacking energy: -90.999 Base-Backbone interact. energy: -0.079 local terms energy: -93.859499 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -20.972 flat angles C4'-P-C4' energy: -16.906 flat angles P-C4'-P energy: -11.518 tors. eta vs tors. theta energy: -21.418 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: 9 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -216.632143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.632143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.693335 (E_RNA) where: Base-Base interactions energy: -120.955 where: short stacking energy: -78.425 Base-Backbone interact. energy: -0.065 local terms energy: -95.673359 where: bonds (distance) C4'-P energy: -18.979 bonds (distance) P-C4' energy: -22.193 flat angles C4'-P-C4' energy: -17.544 flat angles P-C4'-P energy: -14.488 tors. eta vs tors. theta energy: -22.469 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: 319 Temperature: 1.050000 Total energy: -212.874017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.874017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.876969 (E_RNA) where: Base-Base interactions energy: -115.290 where: short stacking energy: -74.023 Base-Backbone interact. energy: -0.308 local terms energy: -97.279144 where: bonds (distance) C4'-P energy: -24.710 bonds (distance) P-C4' energy: -17.139 flat angles C4'-P-C4' energy: -21.127 flat angles P-C4'-P energy: -16.238 tors. eta vs tors. theta energy: -18.065 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: 319 Temperature: 1.100000 Total energy: -161.928755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.928755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.928755 (E_RNA) where: Base-Base interactions energy: -82.662 where: short stacking energy: -53.571 Base-Backbone interact. energy: -0.079 local terms energy: -79.187747 where: bonds (distance) C4'-P energy: -18.793 bonds (distance) P-C4' energy: -18.865 flat angles C4'-P-C4' energy: -21.714 flat angles P-C4'-P energy: -11.616 tors. eta vs tors. theta energy: -8.200 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: 6, replica: 2 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -180.564306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.564306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.744181 (E_RNA) where: Base-Base interactions energy: -91.735 where: short stacking energy: -62.950 Base-Backbone interact. energy: -0.285 local terms energy: -88.723711 where: bonds (distance) C4'-P energy: -20.274 bonds (distance) P-C4' energy: -18.343 flat angles C4'-P-C4' energy: -20.751 flat angles P-C4'-P energy: -16.720 tors. eta vs tors. theta energy: -12.635 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: 7, replica: 1 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -149.400023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.400023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.480499 (E_RNA) where: Base-Base interactions energy: -69.782 where: short stacking energy: -40.824 Base-Backbone interact. energy: 0.094 local terms energy: -79.791635 where: bonds (distance) C4'-P energy: -14.497 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -21.117 flat angles P-C4'-P energy: -16.224 tors. eta vs tors. theta energy: -4.535 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: 8, replica: 5 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -159.770832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.770832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.770832 (E_RNA) where: Base-Base interactions energy: -87.397 where: short stacking energy: -55.316 Base-Backbone interact. energy: -0.145 local terms energy: -72.228866 where: bonds (distance) C4'-P energy: -21.647 bonds (distance) P-C4' energy: -17.394 flat angles C4'-P-C4' energy: -13.887 flat angles P-C4'-P energy: -9.224 tors. eta vs tors. theta energy: -10.077 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: 9, replica: 7 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -158.689833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.689833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.707184 (E_RNA) where: Base-Base interactions energy: -80.351 where: short stacking energy: -53.015 Base-Backbone interact. energy: -0.182 local terms energy: -78.174170 where: bonds (distance) C4'-P energy: -21.427 bonds (distance) P-C4' energy: -16.394 flat angles C4'-P-C4' energy: -21.404 flat angles P-C4'-P energy: -12.892 tors. eta vs tors. theta energy: -6.056 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: 6 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -143.885450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.885450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.885450 (E_RNA) where: Base-Base interactions energy: -79.086 where: short stacking energy: -36.157 Base-Backbone interact. energy: 0.393 local terms energy: -65.192589 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -20.996 flat angles C4'-P-C4' energy: -8.259 flat angles P-C4'-P energy: -10.384 tors. eta vs tors. theta energy: -3.894 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: 1, replica: 3 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -228.765000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.765000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.765000 (E_RNA) where: Base-Base interactions energy: -128.859 where: short stacking energy: -87.170 Base-Backbone interact. energy: -0.345 local terms energy: -99.560263 where: bonds (distance) C4'-P energy: -22.395 bonds (distance) P-C4' energy: -15.562 flat angles C4'-P-C4' energy: -24.999 flat angles P-C4'-P energy: -15.323 tors. eta vs tors. theta energy: -21.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -213.032592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.032592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.075266 (E_RNA) where: Base-Base interactions energy: -106.496 where: short stacking energy: -76.719 Base-Backbone interact. energy: -0.044 local terms energy: -106.535252 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -24.333 flat angles C4'-P-C4' energy: -20.767 flat angles P-C4'-P energy: -16.422 tors. eta vs tors. theta energy: -22.170 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: 9 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -226.686090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.686090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.686090 (E_RNA) where: Base-Base interactions energy: -132.108 where: short stacking energy: -90.129 Base-Backbone interact. energy: 0.787 local terms energy: -95.365348 where: bonds (distance) C4'-P energy: -17.375 bonds (distance) P-C4' energy: -22.161 flat angles C4'-P-C4' energy: -14.938 flat angles P-C4'-P energy: -15.157 tors. eta vs tors. theta energy: -25.735 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: 4, replica: 8 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -214.943428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.943428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.954435 (E_RNA) where: Base-Base interactions energy: -114.593 where: short stacking energy: -69.254 Base-Backbone interact. energy: -0.023 local terms energy: -100.338218 where: bonds (distance) C4'-P energy: -19.842 bonds (distance) P-C4' energy: -19.497 flat angles C4'-P-C4' energy: -18.917 flat angles P-C4'-P energy: -18.510 tors. eta vs tors. theta energy: -23.572 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: 320 Temperature: 1.100000 Total energy: -187.829629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.829629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.010379 (E_RNA) where: Base-Base interactions energy: -97.267 where: short stacking energy: -69.609 Base-Backbone interact. energy: 0.135 local terms energy: -90.878082 where: bonds (distance) C4'-P energy: -22.850 bonds (distance) P-C4' energy: -19.158 flat angles C4'-P-C4' energy: -22.908 flat angles P-C4'-P energy: -7.402 tors. eta vs tors. theta energy: -18.560 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: 6, replica: 10 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -174.453452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.453452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.453452 (E_RNA) where: Base-Base interactions energy: -85.904 where: short stacking energy: -53.654 Base-Backbone interact. energy: -0.406 local terms energy: -88.143622 where: bonds (distance) C4'-P energy: -17.295 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -20.338 flat angles P-C4'-P energy: -13.831 tors. eta vs tors. theta energy: -12.083 Dist. restrs. and SS energy: -0.000 (S_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: 320 Temperature: 1.200000 Total energy: -159.804727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.804727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.394748 (E_RNA) where: Base-Base interactions energy: -81.168 where: short stacking energy: -55.088 Base-Backbone interact. energy: -0.136 local terms energy: -79.090495 where: bonds (distance) C4'-P energy: -21.264 bonds (distance) P-C4' energy: -19.943 flat angles C4'-P-C4' energy: -16.582 flat angles P-C4'-P energy: -10.781 tors. eta vs tors. theta energy: -10.520 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -163.395839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.395839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.476805 (E_RNA) where: Base-Base interactions energy: -89.119 where: short stacking energy: -52.070 Base-Backbone interact. energy: -0.564 local terms energy: -73.794199 where: bonds (distance) C4'-P energy: -16.128 bonds (distance) P-C4' energy: -19.477 flat angles C4'-P-C4' energy: -16.942 flat angles P-C4'-P energy: -8.532 tors. eta vs tors. theta energy: -12.714 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: 6 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -142.962321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.962321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.999766 (E_RNA) where: Base-Base interactions energy: -73.527 where: short stacking energy: -40.088 Base-Backbone interact. energy: 2.228 local terms energy: -71.700792 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -18.118 flat angles C4'-P-C4' energy: -14.010 flat angles P-C4'-P energy: -11.868 tors. eta vs tors. theta energy: -5.123 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: 7 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -138.764706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.764706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.764706 (E_RNA) where: Base-Base interactions energy: -70.985 where: short stacking energy: -37.424 Base-Backbone interact. energy: -0.221 local terms energy: -67.558612 where: bonds (distance) C4'-P energy: -22.979 bonds (distance) P-C4' energy: -14.731 flat angles C4'-P-C4' energy: -16.261 flat angles P-C4'-P energy: -10.779 tors. eta vs tors. theta energy: -2.808 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: 1, replica: 3 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -223.505279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.505279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.518235 (E_RNA) where: Base-Base interactions energy: -123.907 where: short stacking energy: -83.572 Base-Backbone interact. energy: -0.109 local terms energy: -99.501682 where: bonds (distance) C4'-P energy: -18.923 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -19.599 flat angles P-C4'-P energy: -12.456 tors. eta vs tors. theta energy: -25.612 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: 9 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -231.401763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.401763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.440394 (E_RNA) where: Base-Base interactions energy: -123.501 where: short stacking energy: -90.598 Base-Backbone interact. energy: -0.014 local terms energy: -107.925783 where: bonds (distance) C4'-P energy: -21.066 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -21.216 flat angles P-C4'-P energy: -18.212 tors. eta vs tors. theta energy: -23.378 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: 4 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -197.043927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.043927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.135454 (E_RNA) where: Base-Base interactions energy: -105.808 where: short stacking energy: -69.431 Base-Backbone interact. energy: -0.011 local terms energy: -91.316174 where: bonds (distance) C4'-P energy: -18.507 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -16.363 flat angles P-C4'-P energy: -16.280 tors. eta vs tors. theta energy: -15.648 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: 2 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -196.509278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.509278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.512563 (E_RNA) where: Base-Base interactions energy: -108.326 where: short stacking energy: -73.046 Base-Backbone interact. energy: -0.313 local terms energy: -87.873372 where: bonds (distance) C4'-P energy: -15.003 bonds (distance) P-C4' energy: -18.266 flat angles C4'-P-C4' energy: -21.394 flat angles P-C4'-P energy: -14.947 tors. eta vs tors. theta energy: -18.264 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: 8 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -196.949010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.949010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.956272 (E_RNA) where: Base-Base interactions energy: -108.756 where: short stacking energy: -68.212 Base-Backbone interact. energy: 1.196 local terms energy: -89.395398 where: bonds (distance) C4'-P energy: -16.671 bonds (distance) P-C4' energy: -22.100 flat angles C4'-P-C4' energy: -21.091 flat angles P-C4'-P energy: -12.076 tors. eta vs tors. theta energy: -17.457 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: 5 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -199.211023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.211023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.234302 (E_RNA) where: Base-Base interactions energy: -109.019 where: short stacking energy: -65.882 Base-Backbone interact. energy: -0.423 local terms energy: -89.791944 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -19.278 flat angles P-C4'-P energy: -13.320 tors. eta vs tors. theta energy: -14.331 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: 10 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -151.865769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.865769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.035504 (E_RNA) where: Base-Base interactions energy: -83.795 where: short stacking energy: -50.923 Base-Backbone interact. energy: 0.151 local terms energy: -68.391200 where: bonds (distance) C4'-P energy: -13.115 bonds (distance) P-C4' energy: -18.050 flat angles C4'-P-C4' energy: -19.424 flat angles P-C4'-P energy: -9.688 tors. eta vs tors. theta energy: -8.114 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: 8, replica: 6 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -139.290592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.290592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.304700 (E_RNA) where: Base-Base interactions energy: -63.891 where: short stacking energy: -39.540 Base-Backbone interact. energy: -0.220 local terms energy: -75.193790 where: bonds (distance) C4'-P energy: -19.752 bonds (distance) P-C4' energy: -18.600 flat angles C4'-P-C4' energy: -17.845 flat angles P-C4'-P energy: -12.661 tors. eta vs tors. theta energy: -6.335 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: 1 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -147.951844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.951844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.091347 (E_RNA) where: Base-Base interactions energy: -70.017 where: short stacking energy: -44.645 Base-Backbone interact. energy: -0.010 local terms energy: -78.064700 where: bonds (distance) C4'-P energy: -19.875 bonds (distance) P-C4' energy: -22.696 flat angles C4'-P-C4' energy: -18.358 flat angles P-C4'-P energy: -10.525 tors. eta vs tors. theta energy: -6.611 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: 10, replica: 7 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -149.905468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.905468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.919044 (E_RNA) where: Base-Base interactions energy: -68.321 where: short stacking energy: -44.400 Base-Backbone interact. energy: 0.383 local terms energy: -81.980144 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -23.058 flat angles C4'-P-C4' energy: -19.735 flat angles P-C4'-P energy: -11.287 tors. eta vs tors. theta energy: -5.582 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: 3 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -228.486844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.486844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.486844 (E_RNA) where: Base-Base interactions energy: -124.382 where: short stacking energy: -86.145 Base-Backbone interact. energy: -0.032 local terms energy: -104.072631 where: bonds (distance) C4'-P energy: -23.277 bonds (distance) P-C4' energy: -21.445 flat angles C4'-P-C4' energy: -17.887 flat angles P-C4'-P energy: -20.214 tors. eta vs tors. theta energy: -21.250 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: 9 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -216.190091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.190091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.190091 (E_RNA) where: Base-Base interactions energy: -116.125 where: short stacking energy: -75.080 Base-Backbone interact. energy: -0.655 local terms energy: -99.410934 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -21.992 flat angles C4'-P-C4' energy: -23.638 flat angles P-C4'-P energy: -12.560 tors. eta vs tors. theta energy: -19.363 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -184.841368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.841368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.841368 (E_RNA) where: Base-Base interactions energy: -99.364 where: short stacking energy: -73.174 Base-Backbone interact. energy: -0.349 local terms energy: -85.127787 where: bonds (distance) C4'-P energy: -18.425 bonds (distance) P-C4' energy: -17.757 flat angles C4'-P-C4' energy: -18.164 flat angles P-C4'-P energy: -15.250 tors. eta vs tors. theta energy: -15.531 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: 4, replica: 4 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -186.659806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.659806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.659806 (E_RNA) where: Base-Base interactions energy: -102.243 where: short stacking energy: -69.949 Base-Backbone interact. energy: -0.092 local terms energy: -84.325192 where: bonds (distance) C4'-P energy: -15.605 bonds (distance) P-C4' energy: -24.436 flat angles C4'-P-C4' energy: -17.954 flat angles P-C4'-P energy: -14.021 tors. eta vs tors. theta energy: -12.309 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: 5, replica: 5 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -192.572073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.572073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.612782 (E_RNA) where: Base-Base interactions energy: -105.814 where: short stacking energy: -67.146 Base-Backbone interact. energy: -0.104 local terms energy: -86.695367 where: bonds (distance) C4'-P energy: -13.875 bonds (distance) P-C4' energy: -19.612 flat angles C4'-P-C4' energy: -19.811 flat angles P-C4'-P energy: -13.948 tors. eta vs tors. theta energy: -19.448 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: 8 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -184.430047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.430047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.430047 (E_RNA) where: Base-Base interactions energy: -94.350 where: short stacking energy: -53.321 Base-Backbone interact. energy: -0.310 local terms energy: -89.769628 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -17.815 flat angles P-C4'-P energy: -14.053 tors. eta vs tors. theta energy: -11.517 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -156.669809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.669809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.669809 (E_RNA) where: Base-Base interactions energy: -77.667 where: short stacking energy: -51.150 Base-Backbone interact. energy: -0.019 local terms energy: -78.984485 where: bonds (distance) C4'-P energy: -18.524 bonds (distance) P-C4' energy: -18.668 flat angles C4'-P-C4' energy: -21.730 flat angles P-C4'-P energy: -13.008 tors. eta vs tors. theta energy: -7.054 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: 8, replica: 10 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -155.440029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.440029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.459266 (E_RNA) where: Base-Base interactions energy: -89.314 where: short stacking energy: -55.859 Base-Backbone interact. energy: -0.231 local terms energy: -65.914176 where: bonds (distance) C4'-P energy: -16.082 bonds (distance) P-C4' energy: -17.699 flat angles C4'-P-C4' energy: -16.393 flat angles P-C4'-P energy: -5.418 tors. eta vs tors. theta energy: -10.322 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: 9, replica: 7 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -142.041215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.041215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.076871 (E_RNA) where: Base-Base interactions energy: -78.201 where: short stacking energy: -43.002 Base-Backbone interact. energy: -0.303 local terms energy: -63.573756 where: bonds (distance) C4'-P energy: -8.146 bonds (distance) P-C4' energy: -18.669 flat angles C4'-P-C4' energy: -16.353 flat angles P-C4'-P energy: -12.448 tors. eta vs tors. theta energy: -7.958 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: 1 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -142.209364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.209364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.209364 (E_RNA) where: Base-Base interactions energy: -73.027 where: short stacking energy: -44.326 Base-Backbone interact. energy: 1.630 local terms energy: -70.812271 where: bonds (distance) C4'-P energy: -17.499 bonds (distance) P-C4' energy: -16.612 flat angles C4'-P-C4' energy: -23.859 flat angles P-C4'-P energy: -10.197 tors. eta vs tors. theta energy: -2.645 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: 1, replica: 3 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -235.804332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.804332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.085429 (E_RNA) where: Base-Base interactions energy: -134.762 where: short stacking energy: -86.153 Base-Backbone interact. energy: -0.024 local terms energy: -101.298971 where: bonds (distance) C4'-P energy: -17.114 bonds (distance) P-C4' energy: -21.365 flat angles C4'-P-C4' energy: -24.795 flat angles P-C4'-P energy: -13.577 tors. eta vs tors. theta energy: -24.448 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: 2, replica: 9 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -245.762363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.762363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.929187 (E_RNA) where: Base-Base interactions energy: -149.396 where: short stacking energy: -88.085 Base-Backbone interact. energy: 0.472 local terms energy: -97.005589 where: bonds (distance) C4'-P energy: -21.838 bonds (distance) P-C4' energy: -20.754 flat angles C4'-P-C4' energy: -19.358 flat angles P-C4'-P energy: -10.109 tors. eta vs tors. theta energy: -24.946 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: 3, replica: 2 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -195.853994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.853994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.853994 (E_RNA) where: Base-Base interactions energy: -110.668 where: short stacking energy: -81.944 Base-Backbone interact. energy: -0.090 local terms energy: -85.096749 where: bonds (distance) C4'-P energy: -14.263 bonds (distance) P-C4' energy: -17.630 flat angles C4'-P-C4' energy: -23.766 flat angles P-C4'-P energy: -12.894 tors. eta vs tors. theta energy: -16.543 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: 4, replica: 5 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -205.636300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.636300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.825547 (E_RNA) where: Base-Base interactions energy: -114.437 where: short stacking energy: -69.503 Base-Backbone interact. energy: -0.048 local terms energy: -91.340593 where: bonds (distance) C4'-P energy: -15.488 bonds (distance) P-C4' energy: -22.187 flat angles C4'-P-C4' energy: -17.655 flat angles P-C4'-P energy: -16.311 tors. eta vs tors. theta energy: -19.700 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: 5, replica: 4 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -179.461029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.461029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.461029 (E_RNA) where: Base-Base interactions energy: -96.209 where: short stacking energy: -63.810 Base-Backbone interact. energy: -0.029 local terms energy: -83.223245 where: bonds (distance) C4'-P energy: -19.051 bonds (distance) P-C4' energy: -20.070 flat angles C4'-P-C4' energy: -20.487 flat angles P-C4'-P energy: -10.859 tors. eta vs tors. theta energy: -12.756 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: 6, replica: 6 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -161.137882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.137882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.137882 (E_RNA) where: Base-Base interactions energy: -85.587 where: short stacking energy: -50.150 Base-Backbone interact. energy: -0.524 local terms energy: -75.026973 where: bonds (distance) C4'-P energy: -19.949 bonds (distance) P-C4' energy: -17.040 flat angles C4'-P-C4' energy: -17.591 flat angles P-C4'-P energy: -11.209 tors. eta vs tors. theta energy: -9.237 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: 7, replica: 8 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -154.547298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.547298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.551993 (E_RNA) where: Base-Base interactions energy: -84.960 where: short stacking energy: -49.826 Base-Backbone interact. energy: -0.216 local terms energy: -69.375259 where: bonds (distance) C4'-P energy: -15.717 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -11.255 flat angles P-C4'-P energy: -10.342 tors. eta vs tors. theta energy: -7.242 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: 7 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -154.131687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.131687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.167623 (E_RNA) where: Base-Base interactions energy: -72.253 where: short stacking energy: -45.742 Base-Backbone interact. energy: -0.263 local terms energy: -81.651279 where: bonds (distance) C4'-P energy: -15.158 bonds (distance) P-C4' energy: -18.651 flat angles C4'-P-C4' energy: -17.863 flat angles P-C4'-P energy: -15.708 tors. eta vs tors. theta energy: -14.271 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: 10 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -144.213413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.213413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.238966 (E_RNA) where: Base-Base interactions energy: -66.781 where: short stacking energy: -41.997 Base-Backbone interact. energy: -0.431 local terms energy: -77.027375 where: bonds (distance) C4'-P energy: -14.661 bonds (distance) P-C4' energy: -21.015 flat angles C4'-P-C4' energy: -21.500 flat angles P-C4'-P energy: -12.619 tors. eta vs tors. theta energy: -7.232 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: 1 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -138.436436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.436436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.508991 (E_RNA) where: Base-Base interactions energy: -75.023 where: short stacking energy: -40.759 Base-Backbone interact. energy: -0.348 local terms energy: -63.137760 where: bonds (distance) C4'-P energy: -13.607 bonds (distance) P-C4' energy: -19.240 flat angles C4'-P-C4' energy: -14.901 flat angles P-C4'-P energy: -11.634 tors. eta vs tors. theta energy: -3.756 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: 9 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -235.114171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.114171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.196795 (E_RNA) where: Base-Base interactions energy: -131.298 where: short stacking energy: -82.042 Base-Backbone interact. energy: -0.604 local terms energy: -103.295185 where: bonds (distance) C4'-P energy: -19.919 bonds (distance) P-C4' energy: -22.017 flat angles C4'-P-C4' energy: -22.736 flat angles P-C4'-P energy: -15.651 tors. eta vs tors. theta energy: -22.972 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: 2, replica: 3 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -221.492716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.492716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.492716 (E_RNA) where: Base-Base interactions energy: -123.276 where: short stacking energy: -82.111 Base-Backbone interact. energy: -0.102 local terms energy: -98.114536 where: bonds (distance) C4'-P energy: -17.425 bonds (distance) P-C4' energy: -21.582 flat angles C4'-P-C4' energy: -20.799 flat angles P-C4'-P energy: -14.390 tors. eta vs tors. theta energy: -23.919 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: 3, replica: 5 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -209.216754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.216754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.216834 (E_RNA) where: Base-Base interactions energy: -117.982 where: short stacking energy: -73.497 Base-Backbone interact. energy: -0.388 local terms energy: -90.846743 where: bonds (distance) C4'-P energy: -20.214 bonds (distance) P-C4' energy: -19.902 flat angles C4'-P-C4' energy: -22.007 flat angles P-C4'-P energy: -15.500 tors. eta vs tors. theta energy: -13.224 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: 4, replica: 2 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -193.285930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.285930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.331240 (E_RNA) where: Base-Base interactions energy: -108.398 where: short stacking energy: -79.134 Base-Backbone interact. energy: -0.089 local terms energy: -84.844541 where: bonds (distance) C4'-P energy: -16.467 bonds (distance) P-C4' energy: -21.922 flat angles C4'-P-C4' energy: -22.142 flat angles P-C4'-P energy: -7.579 tors. eta vs tors. theta energy: -16.735 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: 6 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -182.521337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.521337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.540282 (E_RNA) where: Base-Base interactions energy: -103.068 where: short stacking energy: -57.571 Base-Backbone interact. energy: 1.136 local terms energy: -80.608457 where: bonds (distance) C4'-P energy: -16.786 bonds (distance) P-C4' energy: -22.492 flat angles C4'-P-C4' energy: -16.727 flat angles P-C4'-P energy: -14.278 tors. eta vs tors. theta energy: -10.325 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: 4 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -187.083760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.083760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.146652 (E_RNA) where: Base-Base interactions energy: -105.985 where: short stacking energy: -58.621 Base-Backbone interact. energy: -0.062 local terms energy: -81.099155 where: bonds (distance) C4'-P energy: -21.750 bonds (distance) P-C4' energy: -18.732 flat angles C4'-P-C4' energy: -17.638 flat angles P-C4'-P energy: -10.688 tors. eta vs tors. theta energy: -12.292 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: 8 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -159.439078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.439078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.439078 (E_RNA) where: Base-Base interactions energy: -79.253 where: short stacking energy: -50.473 Base-Backbone interact. energy: -0.159 local terms energy: -80.027679 where: bonds (distance) C4'-P energy: -21.001 bonds (distance) P-C4' energy: -17.022 flat angles C4'-P-C4' energy: -20.468 flat angles P-C4'-P energy: -12.320 tors. eta vs tors. theta energy: -9.217 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: 8, replica: 7 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -152.196758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.196758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.201539 (E_RNA) where: Base-Base interactions energy: -80.893 where: short stacking energy: -51.291 Base-Backbone interact. energy: 0.072 local terms energy: -71.379687 where: bonds (distance) C4'-P energy: -14.413 bonds (distance) P-C4' energy: -21.104 flat angles C4'-P-C4' energy: -18.310 flat angles P-C4'-P energy: -7.204 tors. eta vs tors. theta energy: -10.349 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: 324 Temperature: 1.300000 Total energy: -154.836814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.836814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.857303 (E_RNA) where: Base-Base interactions energy: -84.935 where: short stacking energy: -49.063 Base-Backbone interact. energy: -0.600 local terms energy: -69.322643 where: bonds (distance) C4'-P energy: -19.068 bonds (distance) P-C4' energy: -17.480 flat angles C4'-P-C4' energy: -18.063 flat angles P-C4'-P energy: -10.189 tors. eta vs tors. theta energy: -4.523 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: 324 Temperature: 1.350000 Total energy: -138.655353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.655353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.882229 (E_RNA) where: Base-Base interactions energy: -68.081 where: short stacking energy: -49.641 Base-Backbone interact. energy: -0.298 local terms energy: -70.502792 where: bonds (distance) C4'-P energy: -19.644 bonds (distance) P-C4' energy: -19.577 flat angles C4'-P-C4' energy: -14.975 flat angles P-C4'-P energy: -7.158 tors. eta vs tors. theta energy: -9.149 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) ================================== temp. level: 1, replica: 9 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -233.978180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.978180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.978180 (E_RNA) where: Base-Base interactions energy: -127.078 where: short stacking energy: -79.870 Base-Backbone interact. energy: 0.094 local terms energy: -106.994028 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -23.009 flat angles C4'-P-C4' energy: -25.136 flat angles P-C4'-P energy: -11.694 tors. eta vs tors. theta energy: -25.959 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: 2, replica: 3 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -219.054345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.054345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.080165 (E_RNA) where: Base-Base interactions energy: -124.612 where: short stacking energy: -79.270 Base-Backbone interact. energy: 0.778 local terms energy: -95.245574 where: bonds (distance) C4'-P energy: -19.017 bonds (distance) P-C4' energy: -21.629 flat angles C4'-P-C4' energy: -20.248 flat angles P-C4'-P energy: -14.964 tors. eta vs tors. theta energy: -19.388 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: 325 Temperature: 1.000000 Total energy: -205.642322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.642322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.664187 (E_RNA) where: Base-Base interactions energy: -117.405 where: short stacking energy: -74.505 Base-Backbone interact. energy: -0.095 local terms energy: -88.163700 where: bonds (distance) C4'-P energy: -17.569 bonds (distance) P-C4' energy: -18.480 flat angles C4'-P-C4' energy: -19.454 flat angles P-C4'-P energy: -14.009 tors. eta vs tors. theta energy: -18.652 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: 325 Temperature: 1.050000 Total energy: -203.672057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.672057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.813499 (E_RNA) where: Base-Base interactions energy: -115.470 where: short stacking energy: -66.978 Base-Backbone interact. energy: -0.600 local terms energy: -87.743261 where: bonds (distance) C4'-P energy: -17.813 bonds (distance) P-C4' energy: -22.899 flat angles C4'-P-C4' energy: -18.976 flat angles P-C4'-P energy: -12.744 tors. eta vs tors. theta energy: -15.311 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: 5, replica: 2 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -183.232758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.232758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.232758 (E_RNA) where: Base-Base interactions energy: -96.279 where: short stacking energy: -54.636 Base-Backbone interact. energy: -0.083 local terms energy: -86.871061 where: bonds (distance) C4'-P energy: -19.468 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -18.278 flat angles P-C4'-P energy: -13.531 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: 6, replica: 4 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -190.733545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.733545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.759468 (E_RNA) where: Base-Base interactions energy: -100.616 where: short stacking energy: -59.085 Base-Backbone interact. energy: 3.152 local terms energy: -93.295500 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -22.909 flat angles C4'-P-C4' energy: -17.064 flat angles P-C4'-P energy: -13.552 tors. eta vs tors. theta energy: -15.587 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: 8 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -157.703278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.703278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.710337 (E_RNA) where: Base-Base interactions energy: -86.039 where: short stacking energy: -47.226 Base-Backbone interact. energy: -0.111 local terms energy: -71.560235 where: bonds (distance) C4'-P energy: -17.497 bonds (distance) P-C4' energy: -21.474 flat angles C4'-P-C4' energy: -15.479 flat angles P-C4'-P energy: -12.439 tors. eta vs tors. theta energy: -4.670 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: 7 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -144.308563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.308563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.308563 (E_RNA) where: Base-Base interactions energy: -76.465 where: short stacking energy: -48.300 Base-Backbone interact. energy: 1.534 local terms energy: -69.377525 where: bonds (distance) C4'-P energy: -16.855 bonds (distance) P-C4' energy: -15.218 flat angles C4'-P-C4' energy: -19.248 flat angles P-C4'-P energy: -14.497 tors. eta vs tors. theta energy: -3.560 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: 9, replica: 10 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -159.534195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.534195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.534195 (E_RNA) where: Base-Base interactions energy: -103.158 where: short stacking energy: -58.391 Base-Backbone interact. energy: -0.034 local terms energy: -56.341559 where: bonds (distance) C4'-P energy: -15.864 bonds (distance) P-C4' energy: -13.428 flat angles C4'-P-C4' energy: -11.856 flat angles P-C4'-P energy: -4.526 tors. eta vs tors. theta energy: -10.669 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: 10, replica: 1 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -148.772989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.772989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.939545 (E_RNA) where: Base-Base interactions energy: -75.269 where: short stacking energy: -39.979 Base-Backbone interact. energy: -0.336 local terms energy: -73.334514 where: bonds (distance) C4'-P energy: -18.721 bonds (distance) P-C4' energy: -20.588 flat angles C4'-P-C4' energy: -17.707 flat angles P-C4'-P energy: -11.267 tors. eta vs tors. theta energy: -5.051 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: 1, replica: 9 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -239.028689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.028689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.061656 (E_RNA) where: Base-Base interactions energy: -129.090 where: short stacking energy: -85.865 Base-Backbone interact. energy: 0.202 local terms energy: -110.173982 where: bonds (distance) C4'-P energy: -23.207 bonds (distance) P-C4' energy: -21.812 flat angles C4'-P-C4' energy: -22.136 flat angles P-C4'-P energy: -16.329 tors. eta vs tors. theta energy: -26.689 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: 3 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -214.351505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.351505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.372208 (E_RNA) where: Base-Base interactions energy: -112.853 where: short stacking energy: -66.955 Base-Backbone interact. energy: -0.102 local terms energy: -101.417788 where: bonds (distance) C4'-P energy: -24.950 bonds (distance) P-C4' energy: -21.150 flat angles C4'-P-C4' energy: -21.095 flat angles P-C4'-P energy: -15.432 tors. eta vs tors. theta energy: -18.792 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: 6 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -221.139078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.139078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.208373 (E_RNA) where: Base-Base interactions energy: -121.608 where: short stacking energy: -81.597 Base-Backbone interact. energy: -0.066 local terms energy: -99.534603 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -22.207 flat angles C4'-P-C4' energy: -21.716 flat angles P-C4'-P energy: -11.669 tors. eta vs tors. theta energy: -21.831 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: 5 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -205.817357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.817357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.817357 (E_RNA) where: Base-Base interactions energy: -118.890 where: short stacking energy: -72.906 Base-Backbone interact. energy: -0.072 local terms energy: -86.855745 where: bonds (distance) C4'-P energy: -19.792 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -18.281 flat angles P-C4'-P energy: -11.022 tors. eta vs tors. theta energy: -14.278 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -186.226332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.226332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.333365 (E_RNA) where: Base-Base interactions energy: -96.339 where: short stacking energy: -60.840 Base-Backbone interact. energy: -0.519 local terms energy: -89.475246 where: bonds (distance) C4'-P energy: -20.065 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -18.949 flat angles P-C4'-P energy: -9.471 tors. eta vs tors. theta energy: -20.284 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: 6, replica: 4 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -182.348998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.348998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.348998 (E_RNA) where: Base-Base interactions energy: -106.868 where: short stacking energy: -68.302 Base-Backbone interact. energy: 0.012 local terms energy: -75.492974 where: bonds (distance) C4'-P energy: -17.135 bonds (distance) P-C4' energy: -20.781 flat angles C4'-P-C4' energy: -15.009 flat angles P-C4'-P energy: -8.392 tors. eta vs tors. theta energy: -14.177 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: 7, replica: 7 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -171.017908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.017908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.017908 (E_RNA) where: Base-Base interactions energy: -87.944 where: short stacking energy: -57.707 Base-Backbone interact. energy: -0.163 local terms energy: -82.910696 where: bonds (distance) C4'-P energy: -17.594 bonds (distance) P-C4' energy: -20.266 flat angles C4'-P-C4' energy: -17.721 flat angles P-C4'-P energy: -19.411 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: 8, replica: 8 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -159.296146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.296146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.353228 (E_RNA) where: Base-Base interactions energy: -82.314 where: short stacking energy: -53.182 Base-Backbone interact. energy: -0.743 local terms energy: -76.295759 where: bonds (distance) C4'-P energy: -16.422 bonds (distance) P-C4' energy: -21.008 flat angles C4'-P-C4' energy: -16.550 flat angles P-C4'-P energy: -7.741 tors. eta vs tors. theta energy: -14.575 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: 326 Temperature: 1.300000 Total energy: -147.584221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.584221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.584221 (E_RNA) where: Base-Base interactions energy: -69.173 where: short stacking energy: -40.638 Base-Backbone interact. energy: -0.066 local terms energy: -78.345554 where: bonds (distance) C4'-P energy: -19.199 bonds (distance) P-C4' energy: -22.142 flat angles C4'-P-C4' energy: -18.941 flat angles P-C4'-P energy: -10.849 tors. eta vs tors. theta energy: -7.213 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. 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: -135.256502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.256502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.262598 (E_RNA) where: Base-Base interactions energy: -63.437 where: short stacking energy: -34.921 Base-Backbone interact. energy: -0.549 local terms energy: -71.275898 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -17.943 flat angles C4'-P-C4' energy: -12.299 flat angles P-C4'-P energy: -10.939 tors. eta vs tors. theta energy: -7.987 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: 9 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -226.403511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.403511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.403511 (E_RNA) where: Base-Base interactions energy: -127.675 where: short stacking energy: -83.767 Base-Backbone interact. energy: -0.099 local terms energy: -98.628901 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -23.443 flat angles C4'-P-C4' energy: -17.351 flat angles P-C4'-P energy: -16.182 tors. eta vs tors. theta energy: -20.594 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: 2, replica: 6 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -228.852011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.852011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.852011 (E_RNA) where: Base-Base interactions energy: -121.441 where: short stacking energy: -79.172 Base-Backbone interact. energy: -0.045 local terms energy: -107.366406 where: bonds (distance) C4'-P energy: -19.452 bonds (distance) P-C4' energy: -24.128 flat angles C4'-P-C4' energy: -25.206 flat angles P-C4'-P energy: -14.349 tors. eta vs tors. theta energy: -24.231 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: 3, replica: 3 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -209.320454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.320454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.320454 (E_RNA) where: Base-Base interactions energy: -115.450 where: short stacking energy: -75.288 Base-Backbone interact. energy: -0.162 local terms energy: -93.708736 where: bonds (distance) C4'-P energy: -20.560 bonds (distance) P-C4' energy: -18.401 flat angles C4'-P-C4' energy: -19.506 flat angles P-C4'-P energy: -15.961 tors. eta vs tors. theta energy: -19.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -198.224192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.224192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.224192 (E_RNA) where: Base-Base interactions energy: -113.116 where: short stacking energy: -70.202 Base-Backbone interact. energy: -0.114 local terms energy: -84.994277 where: bonds (distance) C4'-P energy: -14.298 bonds (distance) P-C4' energy: -13.466 flat angles C4'-P-C4' energy: -19.884 flat angles P-C4'-P energy: -18.488 tors. eta vs tors. theta energy: -18.857 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: 5, replica: 2 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -176.579815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.579815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.579815 (E_RNA) where: Base-Base interactions energy: -97.360 where: short stacking energy: -61.889 Base-Backbone interact. energy: -0.063 local terms energy: -79.157433 where: bonds (distance) C4'-P energy: -15.903 bonds (distance) P-C4' energy: -20.509 flat angles C4'-P-C4' energy: -17.782 flat angles P-C4'-P energy: -11.589 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: 6, replica: 4 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -174.914933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.914933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.952421 (E_RNA) where: Base-Base interactions energy: -100.311 where: short stacking energy: -56.752 Base-Backbone interact. energy: -0.186 local terms energy: -74.455729 where: bonds (distance) C4'-P energy: -19.117 bonds (distance) P-C4' energy: -19.234 flat angles C4'-P-C4' energy: -14.040 flat angles P-C4'-P energy: -10.685 tors. eta vs tors. theta energy: -11.380 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: 7 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -138.611676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.611676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.611676 (E_RNA) where: Base-Base interactions energy: -71.568 where: short stacking energy: -44.244 Base-Backbone interact. energy: 0.543 local terms energy: -67.587233 where: bonds (distance) C4'-P energy: -20.164 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -13.526 flat angles P-C4'-P energy: -11.313 tors. eta vs tors. theta energy: -3.301 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: 1 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -142.414641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.414641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.436128 (E_RNA) where: Base-Base interactions energy: -76.185 where: short stacking energy: -49.769 Base-Backbone interact. energy: 0.504 local terms energy: -66.755454 where: bonds (distance) C4'-P energy: -12.603 bonds (distance) P-C4' energy: -15.538 flat angles C4'-P-C4' energy: -19.970 flat angles P-C4'-P energy: -8.813 tors. eta vs tors. theta energy: -9.832 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: 8 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -156.205534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.205534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.205534 (E_RNA) where: Base-Base interactions energy: -76.237 where: short stacking energy: -40.987 Base-Backbone interact. energy: -0.249 local terms energy: -79.719608 where: bonds (distance) C4'-P energy: -20.185 bonds (distance) P-C4' energy: -16.667 flat angles C4'-P-C4' energy: -17.618 flat angles P-C4'-P energy: -12.905 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: 10, replica: 10 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -135.578698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.578698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.578698 (E_RNA) where: Base-Base interactions energy: -65.612 where: short stacking energy: -38.574 Base-Backbone interact. energy: -0.140 local terms energy: -69.827041 where: bonds (distance) C4'-P energy: -17.292 bonds (distance) P-C4' energy: -21.731 flat angles C4'-P-C4' energy: -14.811 flat angles P-C4'-P energy: -10.164 tors. eta vs tors. theta energy: -5.830 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: 1, replica: 9 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -238.469315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.469315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.469315 (E_RNA) where: Base-Base interactions energy: -134.899 where: short stacking energy: -89.926 Base-Backbone interact. energy: 0.145 local terms energy: -103.715073 where: bonds (distance) C4'-P energy: -21.207 bonds (distance) P-C4' energy: -21.123 flat angles C4'-P-C4' energy: -21.877 flat angles P-C4'-P energy: -14.283 tors. eta vs tors. theta energy: -25.224 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: 2, replica: 6 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -214.321659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.321659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.321659 (E_RNA) where: Base-Base interactions energy: -117.853 where: short stacking energy: -77.427 Base-Backbone interact. energy: -0.196 local terms energy: -96.272155 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -22.853 flat angles C4'-P-C4' energy: -20.273 flat angles P-C4'-P energy: -12.414 tors. eta vs tors. theta energy: -17.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -225.071249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.071249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.071249 (E_RNA) where: Base-Base interactions energy: -122.260 where: short stacking energy: -82.464 Base-Backbone interact. energy: -0.014 local terms energy: -102.796617 where: bonds (distance) C4'-P energy: -24.191 bonds (distance) P-C4' energy: -21.134 flat angles C4'-P-C4' energy: -19.335 flat angles P-C4'-P energy: -12.749 tors. eta vs tors. theta energy: -25.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -206.604296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.604296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.710364 (E_RNA) where: Base-Base interactions energy: -116.471 where: short stacking energy: -71.941 Base-Backbone interact. energy: -0.187 local terms energy: -90.052865 where: bonds (distance) C4'-P energy: -12.310 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -20.644 flat angles P-C4'-P energy: -16.469 tors. eta vs tors. theta energy: -17.404 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: 5, replica: 4 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -187.962922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.962922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.078817 (E_RNA) where: Base-Base interactions energy: -105.281 where: short stacking energy: -65.077 Base-Backbone interact. energy: 0.275 local terms energy: -83.073089 where: bonds (distance) C4'-P energy: -14.071 bonds (distance) P-C4' energy: -19.828 flat angles C4'-P-C4' energy: -20.684 flat angles P-C4'-P energy: -13.279 tors. eta vs tors. theta energy: -15.212 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: 6, replica: 2 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -160.530190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.530190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.686067 (E_RNA) where: Base-Base interactions energy: -78.819 where: short stacking energy: -47.315 Base-Backbone interact. energy: -0.357 local terms energy: -81.510275 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -21.412 flat angles C4'-P-C4' energy: -16.129 flat angles P-C4'-P energy: -14.950 tors. eta vs tors. theta energy: -7.945 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: 7, replica: 1 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -153.072692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.072692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.072692 (E_RNA) where: Base-Base interactions energy: -74.618 where: short stacking energy: -43.405 Base-Backbone interact. energy: -0.195 local terms energy: -78.259949 where: bonds (distance) C4'-P energy: -18.366 bonds (distance) P-C4' energy: -22.125 flat angles C4'-P-C4' energy: -19.930 flat angles P-C4'-P energy: -6.907 tors. eta vs tors. theta energy: -10.932 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: 7 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -150.109426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.109426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.109426 (E_RNA) where: Base-Base interactions energy: -69.285 where: short stacking energy: -35.695 Base-Backbone interact. energy: -0.188 local terms energy: -80.636818 where: bonds (distance) C4'-P energy: -22.329 bonds (distance) P-C4' energy: -21.607 flat angles C4'-P-C4' energy: -16.367 flat angles P-C4'-P energy: -14.177 tors. eta vs tors. theta energy: -6.157 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: 9, replica: 10 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -156.207818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.207818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.207818 (E_RNA) where: Base-Base interactions energy: -86.212 where: short stacking energy: -48.173 Base-Backbone interact. energy: -0.156 local terms energy: -69.839945 where: bonds (distance) C4'-P energy: -14.192 bonds (distance) P-C4' energy: -15.367 flat angles C4'-P-C4' energy: -16.809 flat angles P-C4'-P energy: -13.071 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: 10, replica: 8 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -142.270885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.270885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.270885 (E_RNA) where: Base-Base interactions energy: -72.835 where: short stacking energy: -46.209 Base-Backbone interact. energy: -0.007 local terms energy: -69.428736 where: bonds (distance) C4'-P energy: -11.905 bonds (distance) P-C4' energy: -18.846 flat angles C4'-P-C4' energy: -18.508 flat angles P-C4'-P energy: -16.228 tors. eta vs tors. theta energy: -3.942 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: 1, replica: 9 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -243.199701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.199701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.241657 (E_RNA) where: Base-Base interactions energy: -136.044 where: short stacking energy: -96.108 Base-Backbone interact. energy: -0.073 local terms energy: -107.124656 where: bonds (distance) C4'-P energy: -20.532 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -24.496 flat angles P-C4'-P energy: -13.780 tors. eta vs tors. theta energy: -25.625 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: 329 Temperature: 0.950000 Total energy: -215.208633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.208633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.211185 (E_RNA) where: Base-Base interactions energy: -123.169 where: short stacking energy: -81.945 Base-Backbone interact. energy: -0.079 local terms energy: -91.962713 where: bonds (distance) C4'-P energy: -19.092 bonds (distance) P-C4' energy: -21.244 flat angles C4'-P-C4' energy: -18.518 flat angles P-C4'-P energy: -11.512 tors. eta vs tors. theta energy: -21.597 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: 329 Temperature: 1.000000 Total energy: -200.879064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.879064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.879064 (E_RNA) where: Base-Base interactions energy: -105.959 where: short stacking energy: -64.442 Base-Backbone interact. energy: -0.100 local terms energy: -94.820094 where: bonds (distance) C4'-P energy: -20.790 bonds (distance) P-C4' energy: -22.606 flat angles C4'-P-C4' energy: -20.980 flat angles P-C4'-P energy: -15.809 tors. eta vs tors. theta energy: -14.635 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: 4, replica: 4 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -175.776853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.776853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.826918 (E_RNA) where: Base-Base interactions energy: -85.474 where: short stacking energy: -56.144 Base-Backbone interact. energy: -0.193 local terms energy: -90.159119 where: bonds (distance) C4'-P energy: -21.744 bonds (distance) P-C4' energy: -21.499 flat angles C4'-P-C4' energy: -18.883 flat angles P-C4'-P energy: -13.037 tors. eta vs tors. theta energy: -14.996 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: 5 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -188.434697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.434697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.434697 (E_RNA) where: Base-Base interactions energy: -96.126 where: short stacking energy: -59.749 Base-Backbone interact. energy: -0.347 local terms energy: -91.961280 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -21.121 flat angles C4'-P-C4' energy: -21.652 flat angles P-C4'-P energy: -11.786 tors. eta vs tors. theta energy: -14.604 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: 6, replica: 1 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -161.829521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.829521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.873190 (E_RNA) where: Base-Base interactions energy: -82.333 where: short stacking energy: -53.809 Base-Backbone interact. energy: -0.220 local terms energy: -79.320315 where: bonds (distance) C4'-P energy: -19.107 bonds (distance) P-C4' energy: -22.091 flat angles C4'-P-C4' energy: -16.466 flat angles P-C4'-P energy: -11.948 tors. eta vs tors. theta energy: -9.708 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: 329 Temperature: 1.200000 Total energy: -161.950397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.950397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.064334 (E_RNA) where: Base-Base interactions energy: -81.896 where: short stacking energy: -43.711 Base-Backbone interact. energy: -0.182 local terms energy: -79.985902 where: bonds (distance) C4'-P energy: -19.458 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -20.064 flat angles P-C4'-P energy: -11.058 tors. eta vs tors. theta energy: -7.216 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: 8, replica: 7 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -156.110305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.110305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.160221 (E_RNA) where: Base-Base interactions energy: -70.487 where: short stacking energy: -49.597 Base-Backbone interact. energy: -0.191 local terms energy: -85.481914 where: bonds (distance) C4'-P energy: -16.000 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -14.194 flat angles P-C4'-P energy: -12.781 tors. eta vs tors. theta energy: -18.524 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: 10 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -142.773883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.773883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.880119 (E_RNA) where: Base-Base interactions energy: -73.841 where: short stacking energy: -45.737 Base-Backbone interact. energy: 3.664 local terms energy: -72.702196 where: bonds (distance) C4'-P energy: -18.189 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -20.035 flat angles P-C4'-P energy: -12.603 tors. eta vs tors. theta energy: -1.266 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: 10, replica: 8 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -137.250441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.250441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.295950 (E_RNA) where: Base-Base interactions energy: -64.817 where: short stacking energy: -36.793 Base-Backbone interact. energy: -0.079 local terms energy: -72.400699 where: bonds (distance) C4'-P energy: -22.726 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -13.308 flat angles P-C4'-P energy: -3.908 tors. eta vs tors. theta energy: -8.500 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: 330 Temperature: 0.900000 Total energy: -224.043220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.043220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.043220 (E_RNA) where: Base-Base interactions energy: -122.588 where: short stacking energy: -73.806 Base-Backbone interact. energy: -0.247 local terms energy: -101.208192 where: bonds (distance) C4'-P energy: -20.011 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -22.774 flat angles P-C4'-P energy: -17.283 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: 2, replica: 6 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -225.325425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.325425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.325425 (E_RNA) where: Base-Base interactions energy: -125.740 where: short stacking energy: -81.756 Base-Backbone interact. energy: -0.122 local terms energy: -99.463736 where: bonds (distance) C4'-P energy: -17.477 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -18.300 flat angles P-C4'-P energy: -17.076 tors. eta vs tors. theta energy: -24.038 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: 3, replica: 4 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -203.763944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.763944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.867659 (E_RNA) where: Base-Base interactions energy: -106.583 where: short stacking energy: -78.606 Base-Backbone interact. energy: -0.523 local terms energy: -96.762468 where: bonds (distance) C4'-P energy: -24.627 bonds (distance) P-C4' energy: -19.670 flat angles C4'-P-C4' energy: -20.480 flat angles P-C4'-P energy: -13.245 tors. eta vs tors. theta energy: -18.740 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: 4, replica: 3 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -191.741949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.741949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.743871 (E_RNA) where: Base-Base interactions energy: -98.131 where: short stacking energy: -66.967 Base-Backbone interact. energy: -0.074 local terms energy: -93.538642 where: bonds (distance) C4'-P energy: -18.466 bonds (distance) P-C4' energy: -22.220 flat angles C4'-P-C4' energy: -21.726 flat angles P-C4'-P energy: -9.649 tors. eta vs tors. theta energy: -21.478 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: 330 Temperature: 1.100000 Total energy: -177.410174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.410174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.421889 (E_RNA) where: Base-Base interactions energy: -92.970 where: short stacking energy: -59.464 Base-Backbone interact. energy: -0.130 local terms energy: -84.321675 where: bonds (distance) C4'-P energy: -17.195 bonds (distance) P-C4' energy: -18.746 flat angles C4'-P-C4' energy: -20.597 flat angles P-C4'-P energy: -13.895 tors. eta vs tors. theta energy: -13.889 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: 1 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -158.523552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.523552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.523552 (E_RNA) where: Base-Base interactions energy: -83.179 where: short stacking energy: -55.928 Base-Backbone interact. energy: -0.425 local terms energy: -74.919689 where: bonds (distance) C4'-P energy: -14.752 bonds (distance) P-C4' energy: -18.806 flat angles C4'-P-C4' energy: -18.865 flat angles P-C4'-P energy: -14.234 tors. eta vs tors. theta energy: -8.263 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: 7 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -171.209373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.209373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.209373 (E_RNA) where: Base-Base interactions energy: -98.892 where: short stacking energy: -48.937 Base-Backbone interact. energy: -0.114 local terms energy: -72.202903 where: bonds (distance) C4'-P energy: -19.205 bonds (distance) P-C4' energy: -22.377 flat angles C4'-P-C4' energy: -13.793 flat angles P-C4'-P energy: -7.741 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: 8, replica: 2 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -139.678830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.678830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.703399 (E_RNA) where: Base-Base interactions energy: -73.224 where: short stacking energy: -42.549 Base-Backbone interact. energy: -0.321 local terms energy: -66.158211 where: bonds (distance) C4'-P energy: -15.889 bonds (distance) P-C4' energy: -17.561 flat angles C4'-P-C4' energy: -17.437 flat angles P-C4'-P energy: -7.506 tors. eta vs tors. theta energy: -7.765 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: 8 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -133.661933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.661933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.661933 (E_RNA) where: Base-Base interactions energy: -61.711 where: short stacking energy: -38.781 Base-Backbone interact. energy: -0.195 local terms energy: -71.756019 where: bonds (distance) C4'-P energy: -20.315 bonds (distance) P-C4' energy: -15.682 flat angles C4'-P-C4' energy: -13.405 flat angles P-C4'-P energy: -16.374 tors. eta vs tors. theta energy: -5.980 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: 10, replica: 10 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -136.931600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.931600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.209960 (E_RNA) where: Base-Base interactions energy: -63.372 where: short stacking energy: -38.551 Base-Backbone interact. energy: 0.933 local terms energy: -74.770778 where: bonds (distance) C4'-P energy: -22.884 bonds (distance) P-C4' energy: -19.173 flat angles C4'-P-C4' energy: -17.356 flat angles P-C4'-P energy: -12.950 tors. eta vs tors. theta energy: -2.408 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -240.876578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.876578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.876578 (E_RNA) where: Base-Base interactions energy: -127.770 where: short stacking energy: -83.506 Base-Backbone interact. energy: -0.030 local terms energy: -113.076539 where: bonds (distance) C4'-P energy: -19.924 bonds (distance) P-C4' energy: -24.908 flat angles C4'-P-C4' energy: -23.605 flat angles P-C4'-P energy: -19.076 tors. eta vs tors. theta energy: -25.563 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: 2, replica: 4 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -209.250650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.250650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.351275 (E_RNA) where: Base-Base interactions energy: -113.064 where: short stacking energy: -84.384 Base-Backbone interact. energy: -0.087 local terms energy: -96.200396 where: bonds (distance) C4'-P energy: -15.501 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -20.318 flat angles P-C4'-P energy: -12.004 tors. eta vs tors. theta energy: -26.328 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: 6 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -214.856355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.856355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.856355 (E_RNA) where: Base-Base interactions energy: -122.265 where: short stacking energy: -80.678 Base-Backbone interact. energy: -0.016 local terms energy: -92.575082 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -16.093 flat angles C4'-P-C4' energy: -17.650 flat angles P-C4'-P energy: -9.189 tors. eta vs tors. theta energy: -27.371 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: 4, replica: 5 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -205.238404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.238404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.238404 (E_RNA) where: Base-Base interactions energy: -111.957 where: short stacking energy: -68.040 Base-Backbone interact. energy: -0.039 local terms energy: -93.242550 where: bonds (distance) C4'-P energy: -21.430 bonds (distance) P-C4' energy: -14.051 flat angles C4'-P-C4' energy: -23.704 flat angles P-C4'-P energy: -16.230 tors. eta vs tors. theta energy: -17.827 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: 5, replica: 3 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -186.101895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.101895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.101895 (E_RNA) where: Base-Base interactions energy: -99.443 where: short stacking energy: -68.424 Base-Backbone interact. energy: -0.917 local terms energy: -85.742257 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -23.640 flat angles C4'-P-C4' energy: -12.394 flat angles P-C4'-P energy: -11.569 tors. eta vs tors. theta energy: -16.972 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: 6, replica: 7 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -176.279194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.279194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.359018 (E_RNA) where: Base-Base interactions energy: -91.199 where: short stacking energy: -54.831 Base-Backbone interact. energy: -0.209 local terms energy: -84.951008 where: bonds (distance) C4'-P energy: -20.665 bonds (distance) P-C4' energy: -22.001 flat angles C4'-P-C4' energy: -21.874 flat angles P-C4'-P energy: -11.948 tors. eta vs tors. theta energy: -8.463 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: 7, replica: 1 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -166.183031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.183031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.252691 (E_RNA) where: Base-Base interactions energy: -83.173 where: short stacking energy: -59.117 Base-Backbone interact. energy: -0.099 local terms energy: -82.980847 where: bonds (distance) C4'-P energy: -22.121 bonds (distance) P-C4' energy: -16.214 flat angles C4'-P-C4' energy: -19.847 flat angles P-C4'-P energy: -10.970 tors. eta vs tors. theta energy: -13.829 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: 8 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -141.203074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.203074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.203074 (E_RNA) where: Base-Base interactions energy: -77.025 where: short stacking energy: -39.153 Base-Backbone interact. energy: 1.208 local terms energy: -65.385965 where: bonds (distance) C4'-P energy: -13.951 bonds (distance) P-C4' energy: -20.260 flat angles C4'-P-C4' energy: -15.628 flat angles P-C4'-P energy: -12.951 tors. eta vs tors. theta energy: -2.597 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: 9, replica: 2 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -143.021406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.021406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.260818 (E_RNA) where: Base-Base interactions energy: -73.537 where: short stacking energy: -47.162 Base-Backbone interact. energy: -0.201 local terms energy: -69.523471 where: bonds (distance) C4'-P energy: -9.246 bonds (distance) P-C4' energy: -19.245 flat angles C4'-P-C4' energy: -21.912 flat angles P-C4'-P energy: -9.076 tors. eta vs tors. theta energy: -10.043 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -138.564782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.564782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.564782 (E_RNA) where: Base-Base interactions energy: -77.433 where: short stacking energy: -44.360 Base-Backbone interact. energy: -0.173 local terms energy: -60.958876 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -21.836 flat angles C4'-P-C4' energy: -11.658 flat angles P-C4'-P energy: -7.108 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: 1, replica: 9 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -249.717861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.717861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.828534 (E_RNA) where: Base-Base interactions energy: -136.159 where: short stacking energy: -92.135 Base-Backbone interact. energy: -0.090 local terms energy: -113.579982 where: bonds (distance) C4'-P energy: -18.269 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -25.828 flat angles P-C4'-P energy: -15.991 tors. eta vs tors. theta energy: -29.787 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: 332 Temperature: 0.950000 Total energy: -216.066974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.066974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.077118 (E_RNA) where: Base-Base interactions energy: -127.229 where: short stacking energy: -83.115 Base-Backbone interact. energy: -0.110 local terms energy: -88.738817 where: bonds (distance) C4'-P energy: -20.417 bonds (distance) P-C4' energy: -14.502 flat angles C4'-P-C4' energy: -19.619 flat angles P-C4'-P energy: -9.557 tors. eta vs tors. theta energy: -24.644 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: 6 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -211.962541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.962541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.975216 (E_RNA) where: Base-Base interactions energy: -118.338 where: short stacking energy: -78.179 Base-Backbone interact. energy: -0.192 local terms energy: -93.444796 where: bonds (distance) C4'-P energy: -18.032 bonds (distance) P-C4' energy: -22.596 flat angles C4'-P-C4' energy: -19.339 flat angles P-C4'-P energy: -13.539 tors. eta vs tors. theta energy: -19.939 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: 5 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -208.239325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.239325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.258438 (E_RNA) where: Base-Base interactions energy: -111.535 where: short stacking energy: -67.065 Base-Backbone interact. energy: -0.163 local terms energy: -96.561327 where: bonds (distance) C4'-P energy: -18.706 bonds (distance) P-C4' energy: -18.741 flat angles C4'-P-C4' energy: -22.626 flat angles P-C4'-P energy: -16.206 tors. eta vs tors. theta energy: -20.283 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: 3 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -189.417216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.417216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.417323 (E_RNA) where: Base-Base interactions energy: -104.738 where: short stacking energy: -62.514 Base-Backbone interact. energy: -0.424 local terms energy: -84.255302 where: bonds (distance) C4'-P energy: -16.356 bonds (distance) P-C4' energy: -21.952 flat angles C4'-P-C4' energy: -14.405 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: -13.766 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: 6, replica: 7 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -181.403221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.403221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.959180 (E_RNA) where: Base-Base interactions energy: -105.788 where: short stacking energy: -66.912 Base-Backbone interact. energy: -0.073 local terms energy: -76.098530 where: bonds (distance) C4'-P energy: -16.267 bonds (distance) P-C4' energy: -16.718 flat angles C4'-P-C4' energy: -19.829 flat angles P-C4'-P energy: -7.971 tors. eta vs tors. theta energy: -15.314 Dist. restrs. and SS energy: 0.556 (S_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: 332 Temperature: 1.200000 Total energy: -175.810996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.810996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.836664 (E_RNA) where: Base-Base interactions energy: -96.521 where: short stacking energy: -53.955 Base-Backbone interact. energy: -0.197 local terms energy: -79.118621 where: bonds (distance) C4'-P energy: -16.140 bonds (distance) P-C4' energy: -19.626 flat angles C4'-P-C4' energy: -18.705 flat angles P-C4'-P energy: -14.847 tors. eta vs tors. theta energy: -9.800 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: 1 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -152.855868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.855868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.999085 (E_RNA) where: Base-Base interactions energy: -90.832 where: short stacking energy: -47.447 Base-Backbone interact. energy: 0.925 local terms energy: -63.091369 where: bonds (distance) C4'-P energy: -15.494 bonds (distance) P-C4' energy: -21.056 flat angles C4'-P-C4' energy: -13.198 flat angles P-C4'-P energy: -11.219 tors. eta vs tors. theta energy: -2.125 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: 9, replica: 2 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -151.197867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.197867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.197867 (E_RNA) where: Base-Base interactions energy: -73.741 where: short stacking energy: -42.580 Base-Backbone interact. energy: -0.229 local terms energy: -77.227747 where: bonds (distance) C4'-P energy: -11.959 bonds (distance) P-C4' energy: -21.870 flat angles C4'-P-C4' energy: -21.292 flat angles P-C4'-P energy: -12.885 tors. eta vs tors. theta energy: -9.223 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: 10, replica: 10 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -137.858552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.858552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.858552 (E_RNA) where: Base-Base interactions energy: -72.553 where: short stacking energy: -37.428 Base-Backbone interact. energy: 0.024 local terms energy: -65.328926 where: bonds (distance) C4'-P energy: -17.756 bonds (distance) P-C4' energy: -16.649 flat angles C4'-P-C4' energy: -15.425 flat angles P-C4'-P energy: -10.611 tors. eta vs tors. theta energy: -4.888 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: 1, replica: 9 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -238.928460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.928460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.945342 (E_RNA) where: Base-Base interactions energy: -134.817 where: short stacking energy: -88.417 Base-Backbone interact. energy: 0.316 local terms energy: -104.443504 where: bonds (distance) C4'-P energy: -18.882 bonds (distance) P-C4' energy: -20.301 flat angles C4'-P-C4' energy: -24.796 flat angles P-C4'-P energy: -17.569 tors. eta vs tors. theta energy: -22.896 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: 333 Temperature: 0.950000 Total energy: -215.902191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.902191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.902191 (E_RNA) where: Base-Base interactions energy: -117.831 where: short stacking energy: -76.764 Base-Backbone interact. energy: -0.291 local terms energy: -97.779940 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -21.645 flat angles C4'-P-C4' energy: -22.046 flat angles P-C4'-P energy: -9.875 tors. eta vs tors. theta energy: -19.896 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: 4 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -210.618363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.618363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.618363 (E_RNA) where: Base-Base interactions energy: -123.937 where: short stacking energy: -67.765 Base-Backbone interact. energy: -0.503 local terms energy: -86.178978 where: bonds (distance) C4'-P energy: -20.079 bonds (distance) P-C4' energy: -21.417 flat angles C4'-P-C4' energy: -20.263 flat angles P-C4'-P energy: -11.773 tors. eta vs tors. theta energy: -12.647 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: 4, replica: 5 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -201.933249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.933249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.002509 (E_RNA) where: Base-Base interactions energy: -110.771 where: short stacking energy: -77.069 Base-Backbone interact. energy: -0.280 local terms energy: -90.951672 where: bonds (distance) C4'-P energy: -17.829 bonds (distance) P-C4' energy: -18.719 flat angles C4'-P-C4' energy: -15.094 flat angles P-C4'-P energy: -19.028 tors. eta vs tors. theta energy: -20.281 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: 5, replica: 3 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -181.492073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.492073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.536080 (E_RNA) where: Base-Base interactions energy: -106.370 where: short stacking energy: -63.137 Base-Backbone interact. energy: 0.256 local terms energy: -75.422140 where: bonds (distance) C4'-P energy: -11.777 bonds (distance) P-C4' energy: -21.626 flat angles C4'-P-C4' energy: -14.822 flat angles P-C4'-P energy: -16.225 tors. eta vs tors. theta energy: -10.973 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: 8 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -160.781881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.781881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.781881 (E_RNA) where: Base-Base interactions energy: -83.379 where: short stacking energy: -52.168 Base-Backbone interact. energy: -0.199 local terms energy: -77.204147 where: bonds (distance) C4'-P energy: -18.477 bonds (distance) P-C4' energy: -21.141 flat angles C4'-P-C4' energy: -17.757 flat angles P-C4'-P energy: -14.226 tors. eta vs tors. theta energy: -5.603 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -179.476468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.476468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.564309 (E_RNA) where: Base-Base interactions energy: -101.756 where: short stacking energy: -67.643 Base-Backbone interact. energy: -0.189 local terms energy: -77.618663 where: bonds (distance) C4'-P energy: -16.347 bonds (distance) P-C4' energy: -18.143 flat angles C4'-P-C4' energy: -20.769 flat angles P-C4'-P energy: -4.733 tors. eta vs tors. theta energy: -17.626 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: 333 Temperature: 1.250000 Total energy: -143.923398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.923398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.923398 (E_RNA) where: Base-Base interactions energy: -74.140 where: short stacking energy: -42.530 Base-Backbone interact. energy: -0.318 local terms energy: -69.466109 where: bonds (distance) C4'-P energy: -20.093 bonds (distance) P-C4' energy: -20.114 flat angles C4'-P-C4' energy: -10.850 flat angles P-C4'-P energy: -12.880 tors. eta vs tors. theta energy: -5.529 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: 9, replica: 1 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -138.599030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.599030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.626193 (E_RNA) where: Base-Base interactions energy: -64.962 where: short stacking energy: -37.833 Base-Backbone interact. energy: 0.597 local terms energy: -74.261152 where: bonds (distance) C4'-P energy: -16.388 bonds (distance) P-C4' energy: -22.742 flat angles C4'-P-C4' energy: -15.751 flat angles P-C4'-P energy: -13.466 tors. eta vs tors. theta energy: -5.913 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: 333 Temperature: 1.350000 Total energy: -153.891040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.891040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.891040 (E_RNA) where: Base-Base interactions energy: -88.534 where: short stacking energy: -47.257 Base-Backbone interact. energy: -0.010 local terms energy: -65.346631 where: bonds (distance) C4'-P energy: -13.639 bonds (distance) P-C4' energy: -18.955 flat angles C4'-P-C4' energy: -10.973 flat angles P-C4'-P energy: -11.924 tors. eta vs tors. theta energy: -9.856 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -240.604585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.604585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.788400 (E_RNA) where: Base-Base interactions energy: -129.893 where: short stacking energy: -91.235 Base-Backbone interact. energy: -0.001 local terms energy: -110.894201 where: bonds (distance) C4'-P energy: -20.189 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -23.645 flat angles P-C4'-P energy: -15.962 tors. eta vs tors. theta energy: -26.785 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: 2, replica: 6 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -201.815056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.815056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.823448 (E_RNA) where: Base-Base interactions energy: -107.043 where: short stacking energy: -74.805 Base-Backbone interact. energy: -1.033 local terms energy: -93.748253 where: bonds (distance) C4'-P energy: -17.369 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -20.970 flat angles P-C4'-P energy: -16.071 tors. eta vs tors. theta energy: -16.092 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: 5 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -197.754767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.754767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.754767 (E_RNA) where: Base-Base interactions energy: -117.580 where: short stacking energy: -73.071 Base-Backbone interact. energy: -0.089 local terms energy: -80.085569 where: bonds (distance) C4'-P energy: -17.611 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -16.295 flat angles P-C4'-P energy: -12.163 tors. eta vs tors. theta energy: -14.328 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: 4, replica: 4 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -204.212432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.212432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.244153 (E_RNA) where: Base-Base interactions energy: -118.720 where: short stacking energy: -68.917 Base-Backbone interact. energy: -0.148 local terms energy: -85.376671 where: bonds (distance) C4'-P energy: -13.507 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -16.608 flat angles P-C4'-P energy: -14.836 tors. eta vs tors. theta energy: -17.133 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: 3 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -182.079757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.079757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.097339 (E_RNA) where: Base-Base interactions energy: -98.754 where: short stacking energy: -53.580 Base-Backbone interact. energy: 0.074 local terms energy: -83.416658 where: bonds (distance) C4'-P energy: -19.229 bonds (distance) P-C4' energy: -20.475 flat angles C4'-P-C4' energy: -21.619 flat angles P-C4'-P energy: -10.232 tors. eta vs tors. theta energy: -11.863 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: 8 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -159.956823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.956823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.991010 (E_RNA) where: Base-Base interactions energy: -83.936 where: short stacking energy: -54.198 Base-Backbone interact. energy: -0.207 local terms energy: -75.848048 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -21.443 flat angles C4'-P-C4' energy: -20.446 flat angles P-C4'-P energy: -6.999 tors. eta vs tors. theta energy: -4.473 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: 334 Temperature: 1.200000 Total energy: -161.205604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.205604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.205604 (E_RNA) where: Base-Base interactions energy: -84.157 where: short stacking energy: -53.873 Base-Backbone interact. energy: 0.088 local terms energy: -77.135757 where: bonds (distance) C4'-P energy: -20.988 bonds (distance) P-C4' energy: -19.769 flat angles C4'-P-C4' energy: -16.594 flat angles P-C4'-P energy: -7.644 tors. eta vs tors. theta energy: -12.140 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: 8, replica: 7 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -192.827015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.827015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.842018 (E_RNA) where: Base-Base interactions energy: -114.270 where: short stacking energy: -73.373 Base-Backbone interact. energy: -0.065 local terms energy: -78.506764 where: bonds (distance) C4'-P energy: -19.210 bonds (distance) P-C4' energy: -19.210 flat angles C4'-P-C4' energy: -18.215 flat angles P-C4'-P energy: -3.446 tors. eta vs tors. theta energy: -18.425 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: 334 Temperature: 1.300000 Total energy: -150.461943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.461943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.533228 (E_RNA) where: Base-Base interactions energy: -80.970 where: short stacking energy: -44.439 Base-Backbone interact. energy: -0.066 local terms energy: -69.497733 where: bonds (distance) C4'-P energy: -13.553 bonds (distance) P-C4' energy: -15.965 flat angles C4'-P-C4' energy: -13.834 flat angles P-C4'-P energy: -16.197 tors. eta vs tors. theta energy: -9.948 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: 1 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -136.074577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.074577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.074577 (E_RNA) where: Base-Base interactions energy: -67.530 where: short stacking energy: -37.858 Base-Backbone interact. energy: 1.670 local terms energy: -70.214892 where: bonds (distance) C4'-P energy: -16.794 bonds (distance) P-C4' energy: -16.686 flat angles C4'-P-C4' energy: -22.072 flat angles P-C4'-P energy: -11.507 tors. eta vs tors. theta energy: -3.156 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: 1, replica: 9 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -240.054029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.054029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.110590 (E_RNA) where: Base-Base interactions energy: -133.863 where: short stacking energy: -87.878 Base-Backbone interact. energy: -0.109 local terms energy: -106.138890 where: bonds (distance) C4'-P energy: -19.754 bonds (distance) P-C4' energy: -23.716 flat angles C4'-P-C4' energy: -21.558 flat angles P-C4'-P energy: -16.084 tors. eta vs tors. theta energy: -25.026 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: 6 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -182.909005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.909005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.060742 (E_RNA) where: Base-Base interactions energy: -92.386 where: short stacking energy: -70.261 Base-Backbone interact. energy: -0.074 local terms energy: -90.601233 where: bonds (distance) C4'-P energy: -20.926 bonds (distance) P-C4' energy: -23.478 flat angles C4'-P-C4' energy: -19.794 flat angles P-C4'-P energy: -11.746 tors. eta vs tors. theta energy: -14.657 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: 5 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -211.163332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.163332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.224000 (E_RNA) where: Base-Base interactions energy: -121.174 where: short stacking energy: -75.109 Base-Backbone interact. energy: -0.105 local terms energy: -89.945475 where: bonds (distance) C4'-P energy: -17.078 bonds (distance) P-C4' energy: -22.312 flat angles C4'-P-C4' energy: -21.862 flat angles P-C4'-P energy: -12.489 tors. eta vs tors. theta energy: -16.204 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: 335 Temperature: 1.050000 Total energy: -201.020705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.020705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.059393 (E_RNA) where: Base-Base interactions energy: -115.420 where: short stacking energy: -65.203 Base-Backbone interact. energy: -0.071 local terms energy: -85.567943 where: bonds (distance) C4'-P energy: -17.943 bonds (distance) P-C4' energy: -20.504 flat angles C4'-P-C4' energy: -18.374 flat angles P-C4'-P energy: -14.945 tors. eta vs tors. theta energy: -13.802 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: 3 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -180.856712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.856712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.092652 (E_RNA) where: Base-Base interactions energy: -103.988 where: short stacking energy: -57.751 Base-Backbone interact. energy: -0.141 local terms energy: -76.963298 where: bonds (distance) C4'-P energy: -16.458 bonds (distance) P-C4' energy: -17.399 flat angles C4'-P-C4' energy: -22.321 flat angles P-C4'-P energy: -7.950 tors. eta vs tors. theta energy: -12.835 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: 6, replica: 2 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -165.825759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.825759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.907232 (E_RNA) where: Base-Base interactions energy: -80.844 where: short stacking energy: -52.204 Base-Backbone interact. energy: -0.314 local terms energy: -84.749154 where: bonds (distance) C4'-P energy: -18.509 bonds (distance) P-C4' energy: -19.256 flat angles C4'-P-C4' energy: -21.579 flat angles P-C4'-P energy: -14.878 tors. eta vs tors. theta energy: -10.527 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: 7, replica: 8 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -167.737301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.737301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.006596 (E_RNA) where: Base-Base interactions energy: -83.779 where: short stacking energy: -44.998 Base-Backbone interact. energy: 0.826 local terms energy: -85.053795 where: bonds (distance) C4'-P energy: -17.896 bonds (distance) P-C4' energy: -21.718 flat angles C4'-P-C4' energy: -19.040 flat angles P-C4'-P energy: -14.720 tors. eta vs tors. theta energy: -11.679 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -164.004219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.004219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.004219 (E_RNA) where: Base-Base interactions energy: -88.104 where: short stacking energy: -49.117 Base-Backbone interact. energy: -0.541 local terms energy: -75.360169 where: bonds (distance) C4'-P energy: -18.303 bonds (distance) P-C4' energy: -17.656 flat angles C4'-P-C4' energy: -14.300 flat angles P-C4'-P energy: -12.047 tors. eta vs tors. theta energy: -13.054 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: 9, replica: 7 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -173.790160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.790160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.790160 (E_RNA) where: Base-Base interactions energy: -100.716 where: short stacking energy: -63.902 Base-Backbone interact. energy: -0.645 local terms energy: -72.429138 where: bonds (distance) C4'-P energy: -17.011 bonds (distance) P-C4' energy: -16.451 flat angles C4'-P-C4' energy: -19.100 flat angles P-C4'-P energy: -11.989 tors. eta vs tors. theta energy: -7.877 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: 335 Temperature: 1.350000 Total energy: -141.601846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.601846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.610704 (E_RNA) where: Base-Base interactions energy: -75.643 where: short stacking energy: -44.984 Base-Backbone interact. energy: -0.998 local terms energy: -64.970119 where: bonds (distance) C4'-P energy: -11.432 bonds (distance) P-C4' energy: -20.651 flat angles C4'-P-C4' energy: -17.630 flat angles P-C4'-P energy: -9.945 tors. eta vs tors. theta energy: -5.312 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: 336 Temperature: 0.900000 Total energy: -248.461009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.461009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.469037 (E_RNA) where: Base-Base interactions energy: -142.050 where: short stacking energy: -95.637 Base-Backbone interact. energy: -0.217 local terms energy: -106.201414 where: bonds (distance) C4'-P energy: -13.149 bonds (distance) P-C4' energy: -20.027 flat angles C4'-P-C4' energy: -27.752 flat angles P-C4'-P energy: -18.242 tors. eta vs tors. theta energy: -27.031 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: 6 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -206.528299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.528299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.538868 (E_RNA) where: Base-Base interactions energy: -102.715 where: short stacking energy: -75.278 Base-Backbone interact. energy: 1.150 local terms energy: -104.973394 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -23.729 flat angles C4'-P-C4' energy: -17.142 flat angles P-C4'-P energy: -17.179 tors. eta vs tors. theta energy: -24.056 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: 336 Temperature: 1.000000 Total energy: -209.063948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.063948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.111885 (E_RNA) where: Base-Base interactions energy: -116.591 where: short stacking energy: -72.526 Base-Backbone interact. energy: -0.024 local terms energy: -92.496117 where: bonds (distance) C4'-P energy: -17.476 bonds (distance) P-C4' energy: -20.631 flat angles C4'-P-C4' energy: -21.416 flat angles P-C4'-P energy: -12.728 tors. eta vs tors. theta energy: -20.246 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: 4 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -192.240348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.240348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.240348 (E_RNA) where: Base-Base interactions energy: -107.041 where: short stacking energy: -65.555 Base-Backbone interact. energy: -0.183 local terms energy: -85.015817 where: bonds (distance) C4'-P energy: -19.917 bonds (distance) P-C4' energy: -21.665 flat angles C4'-P-C4' energy: -21.508 flat angles P-C4'-P energy: -6.102 tors. eta vs tors. theta energy: -15.824 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: 5, replica: 3 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -181.810600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.810600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.842725 (E_RNA) where: Base-Base interactions energy: -101.628 where: short stacking energy: -53.777 Base-Backbone interact. energy: -0.139 local terms energy: -80.075544 where: bonds (distance) C4'-P energy: -14.062 bonds (distance) P-C4' energy: -18.689 flat angles C4'-P-C4' energy: -19.518 flat angles P-C4'-P energy: -11.430 tors. eta vs tors. theta energy: -16.377 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: 2 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -152.496521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.496521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.563015 (E_RNA) where: Base-Base interactions energy: -81.645 where: short stacking energy: -48.740 Base-Backbone interact. energy: 0.144 local terms energy: -71.062071 where: bonds (distance) C4'-P energy: -16.512 bonds (distance) P-C4' energy: -22.302 flat angles C4'-P-C4' energy: -17.169 flat angles P-C4'-P energy: -5.769 tors. eta vs tors. theta energy: -9.311 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: 10 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -154.069141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.069141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.081297 (E_RNA) where: Base-Base interactions energy: -90.066 where: short stacking energy: -59.803 Base-Backbone interact. energy: 2.108 local terms energy: -66.123678 where: bonds (distance) C4'-P energy: -15.736 bonds (distance) P-C4' energy: -15.997 flat angles C4'-P-C4' energy: -15.850 flat angles P-C4'-P energy: -3.083 tors. eta vs tors. theta energy: -15.458 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: 336 Temperature: 1.250000 Total energy: -136.685130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.685130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.707877 (E_RNA) where: Base-Base interactions energy: -73.726 where: short stacking energy: -36.550 Base-Backbone interact. energy: -0.401 local terms energy: -62.581666 where: bonds (distance) C4'-P energy: -20.041 bonds (distance) P-C4' energy: -13.475 flat angles C4'-P-C4' energy: -20.406 flat angles P-C4'-P energy: -6.879 tors. eta vs tors. theta energy: -1.781 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: 336 Temperature: 1.300000 Total energy: -148.842732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.842732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.844998 (E_RNA) where: Base-Base interactions energy: -84.576 where: short stacking energy: -46.463 Base-Backbone interact. energy: -0.015 local terms energy: -64.254633 where: bonds (distance) C4'-P energy: -21.402 bonds (distance) P-C4' energy: -19.714 flat angles C4'-P-C4' energy: -8.810 flat angles P-C4'-P energy: -8.823 tors. eta vs tors. theta energy: -5.505 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: 7 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -153.187964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.187964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.187964 (E_RNA) where: Base-Base interactions energy: -74.382 where: short stacking energy: -45.516 Base-Backbone interact. energy: -0.205 local terms energy: -78.600342 where: bonds (distance) C4'-P energy: -18.762 bonds (distance) P-C4' energy: -18.794 flat angles C4'-P-C4' energy: -14.219 flat angles P-C4'-P energy: -14.388 tors. eta vs tors. theta energy: -12.437 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: 9 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -257.603872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.603872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.631840 (E_RNA) where: Base-Base interactions energy: -144.405 where: short stacking energy: -102.012 Base-Backbone interact. energy: -0.002 local terms energy: -113.225470 where: bonds (distance) C4'-P energy: -20.661 bonds (distance) P-C4' energy: -20.045 flat angles C4'-P-C4' energy: -22.322 flat angles P-C4'-P energy: -17.283 tors. eta vs tors. theta energy: -32.914 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: 337 Temperature: 0.950000 Total energy: -240.064299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.064299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.086376 (E_RNA) where: Base-Base interactions energy: -136.964 where: short stacking energy: -94.887 Base-Backbone interact. energy: 2.709 local terms energy: -105.830964 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -21.508 flat angles C4'-P-C4' energy: -22.406 flat angles P-C4'-P energy: -12.445 tors. eta vs tors. theta energy: -28.024 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: 3, replica: 6 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -221.851290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.851290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.851290 (E_RNA) where: Base-Base interactions energy: -120.767 where: short stacking energy: -80.047 Base-Backbone interact. energy: -0.078 local terms energy: -101.006719 where: bonds (distance) C4'-P energy: -15.937 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -21.370 flat angles P-C4'-P energy: -17.390 tors. eta vs tors. theta energy: -22.390 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: 4, replica: 3 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -203.660535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.660535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.662232 (E_RNA) where: Base-Base interactions energy: -107.360 where: short stacking energy: -66.746 Base-Backbone interact. energy: -0.152 local terms energy: -96.149980 where: bonds (distance) C4'-P energy: -21.297 bonds (distance) P-C4' energy: -19.555 flat angles C4'-P-C4' energy: -21.686 flat angles P-C4'-P energy: -12.346 tors. eta vs tors. theta energy: -21.266 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: 4 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -184.114400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.114400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.122183 (E_RNA) where: Base-Base interactions energy: -100.876 where: short stacking energy: -60.855 Base-Backbone interact. energy: -0.183 local terms energy: -83.062963 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -21.795 flat angles C4'-P-C4' energy: -14.633 flat angles P-C4'-P energy: -15.507 tors. eta vs tors. theta energy: -8.897 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: 10 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -174.653794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.653794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.653794 (E_RNA) where: Base-Base interactions energy: -95.199 where: short stacking energy: -60.524 Base-Backbone interact. energy: -0.097 local terms energy: -79.357625 where: bonds (distance) C4'-P energy: -17.835 bonds (distance) P-C4' energy: -16.985 flat angles C4'-P-C4' energy: -18.667 flat angles P-C4'-P energy: -11.916 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: 7, replica: 2 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -156.733560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.733560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.834809 (E_RNA) where: Base-Base interactions energy: -81.977 where: short stacking energy: -53.122 Base-Backbone interact. energy: -0.260 local terms energy: -74.598207 where: bonds (distance) C4'-P energy: -17.246 bonds (distance) P-C4' energy: -18.919 flat angles C4'-P-C4' energy: -15.878 flat angles P-C4'-P energy: -14.245 tors. eta vs tors. theta energy: -8.311 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: 8, replica: 1 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -160.385754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.385754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.385754 (E_RNA) where: Base-Base interactions energy: -87.415 where: short stacking energy: -46.401 Base-Backbone interact. energy: -0.260 local terms energy: -72.710775 where: bonds (distance) C4'-P energy: -11.026 bonds (distance) P-C4' energy: -21.848 flat angles C4'-P-C4' energy: -15.179 flat angles P-C4'-P energy: -11.164 tors. eta vs tors. theta energy: -13.494 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: 337 Temperature: 1.300000 Total energy: -144.178132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.178132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.195968 (E_RNA) where: Base-Base interactions energy: -83.303 where: short stacking energy: -43.844 Base-Backbone interact. energy: -0.518 local terms energy: -60.375144 where: bonds (distance) C4'-P energy: -12.352 bonds (distance) P-C4' energy: -20.649 flat angles C4'-P-C4' energy: -14.551 flat angles P-C4'-P energy: -9.870 tors. eta vs tors. theta energy: -2.954 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: 7 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -147.658458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.658458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.994874 (E_RNA) where: Base-Base interactions energy: -78.827 where: short stacking energy: -41.708 Base-Backbone interact. energy: -0.220 local terms energy: -68.948329 where: bonds (distance) C4'-P energy: -15.835 bonds (distance) P-C4' energy: -16.425 flat angles C4'-P-C4' energy: -19.559 flat angles P-C4'-P energy: -16.623 tors. eta vs tors. theta energy: -0.506 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: 1, replica: 5 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -238.133607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.133607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.133607 (E_RNA) where: Base-Base interactions energy: -135.541 where: short stacking energy: -82.659 Base-Backbone interact. energy: -0.011 local terms energy: -102.581803 where: bonds (distance) C4'-P energy: -17.949 bonds (distance) P-C4' energy: -22.902 flat angles C4'-P-C4' energy: -20.336 flat angles P-C4'-P energy: -15.586 tors. eta vs tors. theta energy: -25.808 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: 2, replica: 9 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -246.427870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.427870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.427870 (E_RNA) where: Base-Base interactions energy: -134.545 where: short stacking energy: -92.825 Base-Backbone interact. energy: -0.710 local terms energy: -111.172766 where: bonds (distance) C4'-P energy: -16.824 bonds (distance) P-C4' energy: -21.363 flat angles C4'-P-C4' energy: -23.877 flat angles P-C4'-P energy: -16.662 tors. eta vs tors. theta energy: -32.446 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: 3, replica: 6 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -225.636097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.636097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.636097 (E_RNA) where: Base-Base interactions energy: -122.673 where: short stacking energy: -75.802 Base-Backbone interact. energy: 0.065 local terms energy: -103.027988 where: bonds (distance) C4'-P energy: -21.667 bonds (distance) P-C4' energy: -20.567 flat angles C4'-P-C4' energy: -22.547 flat angles P-C4'-P energy: -13.495 tors. eta vs tors. theta energy: -24.752 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: 4, replica: 3 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -206.390852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.390852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.421708 (E_RNA) where: Base-Base interactions energy: -109.204 where: short stacking energy: -67.554 Base-Backbone interact. energy: -0.126 local terms energy: -97.090916 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -19.573 flat angles C4'-P-C4' energy: -20.244 flat angles P-C4'-P energy: -13.842 tors. eta vs tors. theta energy: -20.025 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: 10 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -192.607495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.607495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.607495 (E_RNA) where: Base-Base interactions energy: -106.382 where: short stacking energy: -59.811 Base-Backbone interact. energy: -0.174 local terms energy: -86.051184 where: bonds (distance) C4'-P energy: -16.724 bonds (distance) P-C4' energy: -19.461 flat angles C4'-P-C4' energy: -21.824 flat angles P-C4'-P energy: -10.758 tors. eta vs tors. theta energy: -17.284 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: 6, replica: 4 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -161.900663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.900663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.932435 (E_RNA) where: Base-Base interactions energy: -77.693 where: short stacking energy: -49.215 Base-Backbone interact. energy: -0.554 local terms energy: -83.685532 where: bonds (distance) C4'-P energy: -21.590 bonds (distance) P-C4' energy: -22.193 flat angles C4'-P-C4' energy: -20.130 flat angles P-C4'-P energy: -13.213 tors. eta vs tors. theta energy: -6.560 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: 338 Temperature: 1.200000 Total energy: -162.035684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.035684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.078016 (E_RNA) where: Base-Base interactions energy: -82.538 where: short stacking energy: -44.216 Base-Backbone interact. energy: -0.161 local terms energy: -79.379272 where: bonds (distance) C4'-P energy: -17.885 bonds (distance) P-C4' energy: -21.995 flat angles C4'-P-C4' energy: -16.237 flat angles P-C4'-P energy: -17.443 tors. eta vs tors. theta energy: -5.819 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: 2 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -151.794902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.794902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.794902 (E_RNA) where: Base-Base interactions energy: -77.688 where: short stacking energy: -52.434 Base-Backbone interact. energy: 2.945 local terms energy: -77.052050 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -21.479 flat angles C4'-P-C4' energy: -21.003 flat angles P-C4'-P energy: -6.688 tors. eta vs tors. theta energy: -6.699 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: 9, replica: 7 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -133.328736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.328736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.457598 (E_RNA) where: Base-Base interactions energy: -69.077 where: short stacking energy: -42.079 Base-Backbone interact. energy: -0.029 local terms energy: -64.352138 where: bonds (distance) C4'-P energy: -12.527 bonds (distance) P-C4' energy: -21.425 flat angles C4'-P-C4' energy: -21.338 flat angles P-C4'-P energy: -6.844 tors. eta vs tors. theta energy: -2.217 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: 10, replica: 8 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -137.049927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.049927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.049927 (E_RNA) where: Base-Base interactions energy: -78.671 where: short stacking energy: -38.802 Base-Backbone interact. energy: 1.084 local terms energy: -59.463322 where: bonds (distance) C4'-P energy: -17.278 bonds (distance) P-C4' energy: -20.726 flat angles C4'-P-C4' energy: -14.324 flat angles P-C4'-P energy: -3.615 tors. eta vs tors. theta energy: -3.520 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: 1, replica: 5 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -236.004922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.004922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.007733 (E_RNA) where: Base-Base interactions energy: -136.599 where: short stacking energy: -84.935 Base-Backbone interact. energy: -0.138 local terms energy: -99.270792 where: bonds (distance) C4'-P energy: -21.848 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -15.641 flat angles P-C4'-P energy: -13.696 tors. eta vs tors. theta energy: -24.838 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: 9 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -236.289495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.289495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.289495 (E_RNA) where: Base-Base interactions energy: -130.376 where: short stacking energy: -84.418 Base-Backbone interact. energy: 0.406 local terms energy: -106.319467 where: bonds (distance) C4'-P energy: -14.442 bonds (distance) P-C4' energy: -22.834 flat angles C4'-P-C4' energy: -22.796 flat angles P-C4'-P energy: -16.481 tors. eta vs tors. theta energy: -29.767 Dist. restrs. and SS energy: -0.000 (S_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: -218.314059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.314059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.355860 (E_RNA) where: Base-Base interactions energy: -114.892 where: short stacking energy: -72.215 Base-Backbone interact. energy: -0.103 local terms energy: -103.360951 where: bonds (distance) C4'-P energy: -16.108 bonds (distance) P-C4' energy: -23.642 flat angles C4'-P-C4' energy: -21.996 flat angles P-C4'-P energy: -17.973 tors. eta vs tors. theta energy: -23.642 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: 10 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -215.875638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.875638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.895305 (E_RNA) where: Base-Base interactions energy: -123.700 where: short stacking energy: -77.369 Base-Backbone interact. energy: -0.919 local terms energy: -91.276114 where: bonds (distance) C4'-P energy: -16.579 bonds (distance) P-C4' energy: -21.720 flat angles C4'-P-C4' energy: -22.583 flat angles P-C4'-P energy: -14.636 tors. eta vs tors. theta energy: -15.758 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: 339 Temperature: 1.100000 Total energy: -183.927634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.927634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.188896 (E_RNA) where: Base-Base interactions energy: -94.147 where: short stacking energy: -58.625 Base-Backbone interact. energy: -0.231 local terms energy: -89.810378 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -20.358 flat angles P-C4'-P energy: -12.525 tors. eta vs tors. theta energy: -13.223 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: 6, replica: 1 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -189.630817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.630817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.637868 (E_RNA) where: Base-Base interactions energy: -108.744 where: short stacking energy: -73.239 Base-Backbone interact. energy: -0.257 local terms energy: -80.636628 where: bonds (distance) C4'-P energy: -14.551 bonds (distance) P-C4' energy: -20.021 flat angles C4'-P-C4' energy: -15.652 flat angles P-C4'-P energy: -10.828 tors. eta vs tors. theta energy: -19.584 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: 4 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -159.476849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.476849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.533783 (E_RNA) where: Base-Base interactions energy: -76.784 where: short stacking energy: -43.407 Base-Backbone interact. energy: -0.265 local terms energy: -82.484837 where: bonds (distance) C4'-P energy: -20.516 bonds (distance) P-C4' energy: -25.548 flat angles C4'-P-C4' energy: -14.681 flat angles P-C4'-P energy: -13.404 tors. eta vs tors. theta energy: -8.335 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: 8, replica: 7 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -152.363344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.363344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.430262 (E_RNA) where: Base-Base interactions energy: -74.330 where: short stacking energy: -47.099 Base-Backbone interact. energy: -0.234 local terms energy: -77.866776 where: bonds (distance) C4'-P energy: -20.038 bonds (distance) P-C4' energy: -16.022 flat angles C4'-P-C4' energy: -20.802 flat angles P-C4'-P energy: -12.025 tors. eta vs tors. theta energy: -8.980 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: 9, replica: 2 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -140.106787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.106787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.158628 (E_RNA) where: Base-Base interactions energy: -71.827 where: short stacking energy: -37.358 Base-Backbone interact. energy: -0.222 local terms energy: -68.109358 where: bonds (distance) C4'-P energy: -18.927 bonds (distance) P-C4' energy: -19.448 flat angles C4'-P-C4' energy: -15.354 flat angles P-C4'-P energy: -9.739 tors. eta vs tors. theta energy: -4.641 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: 10, replica: 8 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -161.129828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.129828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.287351 (E_RNA) where: Base-Base interactions energy: -86.153 where: short stacking energy: -49.449 Base-Backbone interact. energy: -0.148 local terms energy: -74.985995 where: bonds (distance) C4'-P energy: -14.985 bonds (distance) P-C4' energy: -19.432 flat angles C4'-P-C4' energy: -23.303 flat angles P-C4'-P energy: -7.850 tors. eta vs tors. theta energy: -9.415 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: 9 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -239.953275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.953275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.104493 (E_RNA) where: Base-Base interactions energy: -130.419 where: short stacking energy: -89.434 Base-Backbone interact. energy: -0.185 local terms energy: -109.500342 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -19.936 flat angles C4'-P-C4' energy: -25.693 flat angles P-C4'-P energy: -20.064 tors. eta vs tors. theta energy: -21.754 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: 2, replica: 5 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -215.306943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.306943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.320524 (E_RNA) where: Base-Base interactions energy: -123.977 where: short stacking energy: -60.805 Base-Backbone interact. energy: -0.454 local terms energy: -90.889616 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -23.631 flat angles C4'-P-C4' energy: -21.584 flat angles P-C4'-P energy: -10.490 tors. eta vs tors. theta energy: -15.238 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: 10 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -212.816971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.816971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.860561 (E_RNA) where: Base-Base interactions energy: -112.675 where: short stacking energy: -72.239 Base-Backbone interact. energy: -0.022 local terms energy: -100.163225 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -20.701 flat angles C4'-P-C4' energy: -15.693 flat angles P-C4'-P energy: -19.804 tors. eta vs tors. theta energy: -20.911 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: 4, replica: 6 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -198.431987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.431987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.460390 (E_RNA) where: Base-Base interactions energy: -109.305 where: short stacking energy: -61.921 Base-Backbone interact. energy: -0.050 local terms energy: -89.105201 where: bonds (distance) C4'-P energy: -20.474 bonds (distance) P-C4' energy: -19.455 flat angles C4'-P-C4' energy: -23.452 flat angles P-C4'-P energy: -14.247 tors. eta vs tors. theta energy: -11.477 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: 340 Temperature: 1.100000 Total energy: -197.164926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.164926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.176657 (E_RNA) where: Base-Base interactions energy: -112.046 where: short stacking energy: -67.212 Base-Backbone interact. energy: -0.408 local terms energy: -84.723154 where: bonds (distance) C4'-P energy: -18.525 bonds (distance) P-C4' energy: -18.178 flat angles C4'-P-C4' energy: -18.249 flat angles P-C4'-P energy: -16.741 tors. eta vs tors. theta energy: -13.030 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: 340 Temperature: 1.150000 Total energy: -179.388453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.388453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.403309 (E_RNA) where: Base-Base interactions energy: -91.750 where: short stacking energy: -53.309 Base-Backbone interact. energy: 1.902 local terms energy: -89.555885 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -20.750 flat angles C4'-P-C4' energy: -17.200 flat angles P-C4'-P energy: -14.079 tors. eta vs tors. theta energy: -13.644 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: 4 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -150.122880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.122880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.144633 (E_RNA) where: Base-Base interactions energy: -77.872 where: short stacking energy: -48.916 Base-Backbone interact. energy: -0.022 local terms energy: -72.251040 where: bonds (distance) C4'-P energy: -21.518 bonds (distance) P-C4' energy: -19.404 flat angles C4'-P-C4' energy: -14.971 flat angles P-C4'-P energy: -12.090 tors. eta vs tors. theta energy: -4.268 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: 7 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -166.216642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.216642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.248339 (E_RNA) where: Base-Base interactions energy: -95.333 where: short stacking energy: -55.739 Base-Backbone interact. energy: 0.318 local terms energy: -71.233319 where: bonds (distance) C4'-P energy: -12.064 bonds (distance) P-C4' energy: -20.223 flat angles C4'-P-C4' energy: -12.932 flat angles P-C4'-P energy: -7.746 tors. eta vs tors. theta energy: -18.268 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: 8 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -172.810990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.810990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.883891 (E_RNA) where: Base-Base interactions energy: -91.552 where: short stacking energy: -50.998 Base-Backbone interact. energy: 0.013 local terms energy: -81.344358 where: bonds (distance) C4'-P energy: -22.254 bonds (distance) P-C4' energy: -16.236 flat angles C4'-P-C4' energy: -17.886 flat angles P-C4'-P energy: -12.314 tors. eta vs tors. theta energy: -12.654 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: 10, replica: 2 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -146.554251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.554251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.718339 (E_RNA) where: Base-Base interactions energy: -70.988 where: short stacking energy: -47.910 Base-Backbone interact. energy: 0.884 local terms energy: -76.614879 where: bonds (distance) C4'-P energy: -13.280 bonds (distance) P-C4' energy: -20.865 flat angles C4'-P-C4' energy: -21.177 flat angles P-C4'-P energy: -11.290 tors. eta vs tors. theta energy: -10.004 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: 1, replica: 9 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -237.234285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.234285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.244622 (E_RNA) where: Base-Base interactions energy: -131.926 where: short stacking energy: -83.932 Base-Backbone interact. energy: -0.220 local terms energy: -105.099104 where: bonds (distance) C4'-P energy: -21.902 bonds (distance) P-C4' energy: -19.476 flat angles C4'-P-C4' energy: -24.704 flat angles P-C4'-P energy: -14.914 tors. eta vs tors. theta energy: -24.102 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: 341 Temperature: 0.950000 Total energy: -236.929570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.929570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.929570 (E_RNA) where: Base-Base interactions energy: -145.657 where: short stacking energy: -90.877 Base-Backbone interact. energy: -0.106 local terms energy: -91.166382 where: bonds (distance) C4'-P energy: -20.949 bonds (distance) P-C4' energy: -16.382 flat angles C4'-P-C4' energy: -22.443 flat angles P-C4'-P energy: -12.275 tors. eta vs tors. theta energy: -19.116 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: 3, replica: 10 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -208.392095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.392095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.392095 (E_RNA) where: Base-Base interactions energy: -118.595 where: short stacking energy: -71.922 Base-Backbone interact. energy: -0.083 local terms energy: -89.714840 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -20.795 flat angles C4'-P-C4' energy: -17.511 flat angles P-C4'-P energy: -12.815 tors. eta vs tors. theta energy: -15.713 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -203.922352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.922352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.922352 (E_RNA) where: Base-Base interactions energy: -110.866 where: short stacking energy: -68.125 Base-Backbone interact. energy: -0.715 local terms energy: -92.340802 where: bonds (distance) C4'-P energy: -15.313 bonds (distance) P-C4' energy: -22.157 flat angles C4'-P-C4' energy: -19.104 flat angles P-C4'-P energy: -10.671 tors. eta vs tors. theta energy: -25.096 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: 5, replica: 6 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -193.531320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.531320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.531320 (E_RNA) where: Base-Base interactions energy: -101.228 where: short stacking energy: -62.984 Base-Backbone interact. energy: -0.513 local terms energy: -91.790103 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -21.282 flat angles C4'-P-C4' energy: -17.879 flat angles P-C4'-P energy: -9.851 tors. eta vs tors. theta energy: -19.371 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: 6, replica: 4 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -182.549932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.549932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.558993 (E_RNA) where: Base-Base interactions energy: -94.034 where: short stacking energy: -51.260 Base-Backbone interact. energy: -0.395 local terms energy: -88.129934 where: bonds (distance) C4'-P energy: -16.881 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -21.351 flat angles P-C4'-P energy: -15.380 tors. eta vs tors. theta energy: -10.066 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: 3 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -162.297651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.297651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.315292 (E_RNA) where: Base-Base interactions energy: -95.061 where: short stacking energy: -45.663 Base-Backbone interact. energy: -0.912 local terms energy: -66.342400 where: bonds (distance) C4'-P energy: -19.464 bonds (distance) P-C4' energy: -16.172 flat angles C4'-P-C4' energy: -17.760 flat angles P-C4'-P energy: -9.695 tors. eta vs tors. theta energy: -3.252 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: 7 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -157.469819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.469819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.474926 (E_RNA) where: Base-Base interactions energy: -91.066 where: short stacking energy: -56.783 Base-Backbone interact. energy: -0.341 local terms energy: -66.067443 where: bonds (distance) C4'-P energy: -14.998 bonds (distance) P-C4' energy: -17.373 flat angles C4'-P-C4' energy: -16.529 flat angles P-C4'-P energy: -2.533 tors. eta vs tors. theta energy: -14.635 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: 8 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -132.268023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.268023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.351492 (E_RNA) where: Base-Base interactions energy: -67.043 where: short stacking energy: -40.862 Base-Backbone interact. energy: -0.725 local terms energy: -64.583645 where: bonds (distance) C4'-P energy: -18.437 bonds (distance) P-C4' energy: -13.277 flat angles C4'-P-C4' energy: -22.228 flat angles P-C4'-P energy: -5.531 tors. eta vs tors. theta energy: -5.111 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: 2 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -133.324899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.324899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.324899 (E_RNA) where: Base-Base interactions energy: -66.141 where: short stacking energy: -37.318 Base-Backbone interact. energy: -0.133 local terms energy: -67.051544 where: bonds (distance) C4'-P energy: -18.687 bonds (distance) P-C4' energy: -18.895 flat angles C4'-P-C4' energy: -21.184 flat angles P-C4'-P energy: -2.543 tors. eta vs tors. theta energy: -5.742 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: 1, replica: 9 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -252.454504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.454504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.454504 (E_RNA) where: Base-Base interactions energy: -136.981 where: short stacking energy: -101.300 Base-Backbone interact. energy: -0.019 local terms energy: -115.453763 where: bonds (distance) C4'-P energy: -19.999 bonds (distance) P-C4' energy: -21.727 flat angles C4'-P-C4' energy: -26.585 flat angles P-C4'-P energy: -18.701 tors. eta vs tors. theta energy: -28.442 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: 5 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -235.943509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.943509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.943509 (E_RNA) where: Base-Base interactions energy: -127.104 where: short stacking energy: -90.776 Base-Backbone interact. energy: -0.010 local terms energy: -108.829809 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -16.941 flat angles P-C4'-P energy: -18.831 tors. eta vs tors. theta energy: -27.953 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: 3, replica: 10 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -210.675626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.675626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.705162 (E_RNA) where: Base-Base interactions energy: -121.881 where: short stacking energy: -68.972 Base-Backbone interact. energy: -0.225 local terms energy: -88.599317 where: bonds (distance) C4'-P energy: -20.642 bonds (distance) P-C4' energy: -18.720 flat angles C4'-P-C4' energy: -21.427 flat angles P-C4'-P energy: -12.074 tors. eta vs tors. theta energy: -15.735 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: 1 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -216.861945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.861945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.861945 (E_RNA) where: Base-Base interactions energy: -115.181 where: short stacking energy: -74.791 Base-Backbone interact. energy: -0.187 local terms energy: -101.493713 where: bonds (distance) C4'-P energy: -19.614 bonds (distance) P-C4' energy: -25.418 flat angles C4'-P-C4' energy: -23.003 flat angles P-C4'-P energy: -9.977 tors. eta vs tors. theta energy: -23.481 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: 5, replica: 4 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -198.990559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.990559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.047387 (E_RNA) where: Base-Base interactions energy: -109.363 where: short stacking energy: -65.920 Base-Backbone interact. energy: -0.105 local terms energy: -89.579682 where: bonds (distance) C4'-P energy: -15.031 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -21.852 flat angles P-C4'-P energy: -11.616 tors. eta vs tors. theta energy: -17.622 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: 6, replica: 6 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -169.257998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.257998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.257998 (E_RNA) where: Base-Base interactions energy: -83.140 where: short stacking energy: -46.081 Base-Backbone interact. energy: -0.234 local terms energy: -85.883561 where: bonds (distance) C4'-P energy: -21.128 bonds (distance) P-C4' energy: -19.613 flat angles C4'-P-C4' energy: -19.168 flat angles P-C4'-P energy: -13.832 tors. eta vs tors. theta energy: -12.143 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: 7, replica: 7 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -158.224936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.224936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.326556 (E_RNA) where: Base-Base interactions energy: -82.259 where: short stacking energy: -52.709 Base-Backbone interact. energy: -0.281 local terms energy: -75.786797 where: bonds (distance) C4'-P energy: -16.820 bonds (distance) P-C4' energy: -19.785 flat angles C4'-P-C4' energy: -18.998 flat angles P-C4'-P energy: -10.591 tors. eta vs tors. theta energy: -9.592 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: 342 Temperature: 1.250000 Total energy: -170.025940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.025940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.025940 (E_RNA) where: Base-Base interactions energy: -82.738 where: short stacking energy: -52.210 Base-Backbone interact. energy: -0.092 local terms energy: -87.195802 where: bonds (distance) C4'-P energy: -20.405 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -19.981 flat angles P-C4'-P energy: -7.468 tors. eta vs tors. theta energy: -17.008 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: 9, replica: 2 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -143.987035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.987035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.121757 (E_RNA) where: Base-Base interactions energy: -72.874 where: short stacking energy: -39.870 Base-Backbone interact. energy: -0.449 local terms energy: -70.798694 where: bonds (distance) C4'-P energy: -16.211 bonds (distance) P-C4' energy: -20.317 flat angles C4'-P-C4' energy: -14.801 flat angles P-C4'-P energy: -9.905 tors. eta vs tors. theta energy: -9.564 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: 342 Temperature: 1.350000 Total energy: -132.228108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.228108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.339036 (E_RNA) where: Base-Base interactions energy: -67.975 where: short stacking energy: -41.378 Base-Backbone interact. energy: -0.172 local terms energy: -64.192333 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -19.808 flat angles C4'-P-C4' energy: -12.672 flat angles P-C4'-P energy: -5.632 tors. eta vs tors. theta energy: -4.541 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: 9 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -250.820010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.820010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.899315 (E_RNA) where: Base-Base interactions energy: -143.062 where: short stacking energy: -94.213 Base-Backbone interact. energy: -0.067 local terms energy: -107.770354 where: bonds (distance) C4'-P energy: -18.967 bonds (distance) P-C4' energy: -21.015 flat angles C4'-P-C4' energy: -21.859 flat angles P-C4'-P energy: -15.154 tors. eta vs tors. theta energy: -30.775 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: 2, replica: 5 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -236.806351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.806351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.971610 (E_RNA) where: Base-Base interactions energy: -137.661 where: short stacking energy: -90.811 Base-Backbone interact. energy: -0.025 local terms energy: -99.285357 where: bonds (distance) C4'-P energy: -18.029 bonds (distance) P-C4' energy: -18.632 flat angles C4'-P-C4' energy: -22.029 flat angles P-C4'-P energy: -15.867 tors. eta vs tors. theta energy: -24.728 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: 3, replica: 10 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -213.956965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.956965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.054281 (E_RNA) where: Base-Base interactions energy: -112.802 where: short stacking energy: -74.348 Base-Backbone interact. energy: -0.178 local terms energy: -101.074333 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -20.666 flat angles C4'-P-C4' energy: -20.995 flat angles P-C4'-P energy: -12.054 tors. eta vs tors. theta energy: -23.067 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: 4, replica: 4 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -181.548557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.548557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.548557 (E_RNA) where: Base-Base interactions energy: -87.403 where: short stacking energy: -55.702 Base-Backbone interact. energy: -0.166 local terms energy: -93.979547 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -22.460 flat angles C4'-P-C4' energy: -22.641 flat angles P-C4'-P energy: -13.407 tors. eta vs tors. theta energy: -15.824 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: 5, replica: 1 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -200.104305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.104305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.104305 (E_RNA) where: Base-Base interactions energy: -108.487 where: short stacking energy: -69.766 Base-Backbone interact. energy: -0.043 local terms energy: -91.573869 where: bonds (distance) C4'-P energy: -16.831 bonds (distance) P-C4' energy: -23.250 flat angles C4'-P-C4' energy: -16.197 flat angles P-C4'-P energy: -14.617 tors. eta vs tors. theta energy: -20.679 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: 6, replica: 6 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -179.887793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.887793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.887793 (E_RNA) where: Base-Base interactions energy: -100.585 where: short stacking energy: -51.945 Base-Backbone interact. energy: -0.384 local terms energy: -78.919504 where: bonds (distance) C4'-P energy: -18.964 bonds (distance) P-C4' energy: -18.731 flat angles C4'-P-C4' energy: -16.954 flat angles P-C4'-P energy: -13.582 tors. eta vs tors. theta energy: -10.690 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: 7, replica: 7 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -164.377648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.377648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.377648 (E_RNA) where: Base-Base interactions energy: -89.688 where: short stacking energy: -52.354 Base-Backbone interact. energy: -0.285 local terms energy: -74.404018 where: bonds (distance) C4'-P energy: -16.943 bonds (distance) P-C4' energy: -22.810 flat angles C4'-P-C4' energy: -18.117 flat angles P-C4'-P energy: -11.373 tors. eta vs tors. theta energy: -5.161 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: 2 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -150.511266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.511266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.812646 (E_RNA) where: Base-Base interactions energy: -78.674 where: short stacking energy: -47.071 Base-Backbone interact. energy: -0.459 local terms energy: -71.679170 where: bonds (distance) C4'-P energy: -17.670 bonds (distance) P-C4' energy: -19.192 flat angles C4'-P-C4' energy: -21.070 flat angles P-C4'-P energy: -7.829 tors. eta vs tors. theta energy: -5.918 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: 9, replica: 3 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -149.629583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.629583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.687895 (E_RNA) where: Base-Base interactions energy: -74.880 where: short stacking energy: -42.760 Base-Backbone interact. energy: -0.166 local terms energy: -74.641397 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -17.631 flat angles C4'-P-C4' energy: -12.527 flat angles P-C4'-P energy: -14.467 tors. eta vs tors. theta energy: -8.914 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: 343 Temperature: 1.350000 Total energy: -137.385813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.385813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.439118 (E_RNA) where: Base-Base interactions energy: -68.014 where: short stacking energy: -39.005 Base-Backbone interact. energy: -0.922 local terms energy: -68.502921 where: bonds (distance) C4'-P energy: -19.350 bonds (distance) P-C4' energy: -20.466 flat angles C4'-P-C4' energy: -16.796 flat angles P-C4'-P energy: -9.432 tors. eta vs tors. theta energy: -2.460 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: 9 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -238.973119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.973119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.375291 (E_RNA) where: Base-Base interactions energy: -124.588 where: short stacking energy: -85.942 Base-Backbone interact. energy: -0.130 local terms energy: -114.658065 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -23.353 flat angles C4'-P-C4' energy: -26.556 flat angles P-C4'-P energy: -17.070 tors. eta vs tors. theta energy: -26.318 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: 2, replica: 5 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -233.597518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.597518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.625806 (E_RNA) where: Base-Base interactions energy: -130.280 where: short stacking energy: -83.669 Base-Backbone interact. energy: -0.010 local terms energy: -103.335202 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -20.918 flat angles C4'-P-C4' energy: -22.001 flat angles P-C4'-P energy: -17.798 tors. eta vs tors. theta energy: -20.851 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: 344 Temperature: 1.000000 Total energy: -211.975148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.975148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.985011 (E_RNA) where: Base-Base interactions energy: -112.320 where: short stacking energy: -75.395 Base-Backbone interact. energy: 0.606 local terms energy: -100.271085 where: bonds (distance) C4'-P energy: -18.566 bonds (distance) P-C4' energy: -23.993 flat angles C4'-P-C4' energy: -19.857 flat angles P-C4'-P energy: -18.332 tors. eta vs tors. theta energy: -19.524 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: 4 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -182.443983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.443983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.443983 (E_RNA) where: Base-Base interactions energy: -91.982 where: short stacking energy: -66.040 Base-Backbone interact. energy: 0.755 local terms energy: -91.216155 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -21.290 flat angles C4'-P-C4' energy: -18.929 flat angles P-C4'-P energy: -12.221 tors. eta vs tors. theta energy: -15.291 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: 5, replica: 1 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -191.383485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.383485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.418706 (E_RNA) where: Base-Base interactions energy: -99.279 where: short stacking energy: -55.020 Base-Backbone interact. energy: -0.207 local terms energy: -91.933022 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -22.210 flat angles C4'-P-C4' energy: -21.282 flat angles P-C4'-P energy: -13.477 tors. eta vs tors. theta energy: -12.256 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: 6 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -182.538456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.538456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.538456 (E_RNA) where: Base-Base interactions energy: -98.542 where: short stacking energy: -59.922 Base-Backbone interact. energy: -0.137 local terms energy: -83.860015 where: bonds (distance) C4'-P energy: -18.201 bonds (distance) P-C4' energy: -22.302 flat angles C4'-P-C4' energy: -16.770 flat angles P-C4'-P energy: -14.519 tors. eta vs tors. theta energy: -12.068 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: 7, replica: 2 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -154.400931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.400931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.502281 (E_RNA) where: Base-Base interactions energy: -85.211 where: short stacking energy: -55.090 Base-Backbone interact. energy: -0.143 local terms energy: -69.147966 where: bonds (distance) C4'-P energy: -14.555 bonds (distance) P-C4' energy: -16.655 flat angles C4'-P-C4' energy: -19.413 flat angles P-C4'-P energy: -6.202 tors. eta vs tors. theta energy: -12.322 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: 8, replica: 7 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -147.078857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.078857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.078857 (E_RNA) where: Base-Base interactions energy: -74.832 where: short stacking energy: -44.620 Base-Backbone interact. energy: -0.178 local terms energy: -72.069264 where: bonds (distance) C4'-P energy: -8.874 bonds (distance) P-C4' energy: -18.252 flat angles C4'-P-C4' energy: -20.712 flat angles P-C4'-P energy: -11.639 tors. eta vs tors. theta energy: -12.593 Dist. restrs. and SS energy: -0.000 (S_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: 344 Temperature: 1.300000 Total energy: -139.434321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.434321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.451650 (E_RNA) where: Base-Base interactions energy: -79.843 where: short stacking energy: -51.625 Base-Backbone interact. energy: -0.311 local terms energy: -59.297924 where: bonds (distance) C4'-P energy: -5.001 bonds (distance) P-C4' energy: -19.747 flat angles C4'-P-C4' energy: -10.614 flat angles P-C4'-P energy: -12.806 tors. eta vs tors. theta energy: -11.129 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: 344 Temperature: 1.350000 Total energy: -125.114320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.114320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.114320 (E_RNA) where: Base-Base interactions energy: -57.586 where: short stacking energy: -35.643 Base-Backbone interact. energy: 0.122 local terms energy: -67.649545 where: bonds (distance) C4'-P energy: -19.447 bonds (distance) P-C4' energy: -19.058 flat angles C4'-P-C4' energy: -15.902 flat angles P-C4'-P energy: -9.186 tors. eta vs tors. theta energy: -4.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -248.524400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.524400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.535458 (E_RNA) where: Base-Base interactions energy: -136.497 where: short stacking energy: -88.629 Base-Backbone interact. energy: -0.170 local terms energy: -111.868952 where: bonds (distance) C4'-P energy: -23.522 bonds (distance) P-C4' energy: -19.463 flat angles C4'-P-C4' energy: -24.209 flat angles P-C4'-P energy: -16.549 tors. eta vs tors. theta energy: -28.126 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: 345 Temperature: 0.950000 Total energy: -226.780282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.780282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.780282 (E_RNA) where: Base-Base interactions energy: -126.255 where: short stacking energy: -82.673 Base-Backbone interact. energy: -0.009 local terms energy: -100.516811 where: bonds (distance) C4'-P energy: -19.941 bonds (distance) P-C4' energy: -18.373 flat angles C4'-P-C4' energy: -24.987 flat angles P-C4'-P energy: -11.984 tors. eta vs tors. theta energy: -25.232 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: 3, replica: 5 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -220.783718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.783718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.793034 (E_RNA) where: Base-Base interactions energy: -127.101 where: short stacking energy: -87.421 Base-Backbone interact. energy: -0.127 local terms energy: -93.565650 where: bonds (distance) C4'-P energy: -19.306 bonds (distance) P-C4' energy: -16.308 flat angles C4'-P-C4' energy: -22.763 flat angles P-C4'-P energy: -13.817 tors. eta vs tors. theta energy: -21.372 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: 1 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -190.505222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.505222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.568421 (E_RNA) where: Base-Base interactions energy: -104.505 where: short stacking energy: -66.372 Base-Backbone interact. energy: -0.749 local terms energy: -85.315065 where: bonds (distance) C4'-P energy: -20.896 bonds (distance) P-C4' energy: -21.190 flat angles C4'-P-C4' energy: -18.976 flat angles P-C4'-P energy: -8.281 tors. eta vs tors. theta energy: -15.973 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: 4 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -169.291937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.291937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.315885 (E_RNA) where: Base-Base interactions energy: -85.879 where: short stacking energy: -52.921 Base-Backbone interact. energy: -0.165 local terms energy: -83.271388 where: bonds (distance) C4'-P energy: -24.275 bonds (distance) P-C4' energy: -16.270 flat angles C4'-P-C4' energy: -19.995 flat angles P-C4'-P energy: -13.966 tors. eta vs tors. theta energy: -8.765 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: 2 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -176.974618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.974618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.041486 (E_RNA) where: Base-Base interactions energy: -90.875 where: short stacking energy: -67.660 Base-Backbone interact. energy: -0.036 local terms energy: -86.130432 where: bonds (distance) C4'-P energy: -19.460 bonds (distance) P-C4' energy: -19.148 flat angles C4'-P-C4' energy: -20.622 flat angles P-C4'-P energy: -17.065 tors. eta vs tors. theta energy: -9.835 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: 6 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -170.770097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.770097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.794777 (E_RNA) where: Base-Base interactions energy: -93.246 where: short stacking energy: -59.835 Base-Backbone interact. energy: -0.212 local terms energy: -77.336106 where: bonds (distance) C4'-P energy: -19.349 bonds (distance) P-C4' energy: -14.108 flat angles C4'-P-C4' energy: -19.448 flat angles P-C4'-P energy: -9.049 tors. eta vs tors. theta energy: -15.382 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: 7 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -167.209481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.209481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.209481 (E_RNA) where: Base-Base interactions energy: -91.430 where: short stacking energy: -63.256 Base-Backbone interact. energy: 0.395 local terms energy: -76.174907 where: bonds (distance) C4'-P energy: -20.661 bonds (distance) P-C4' energy: -19.643 flat angles C4'-P-C4' energy: -14.466 flat angles P-C4'-P energy: -8.455 tors. eta vs tors. theta energy: -12.949 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: 9, replica: 8 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -139.131375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.131375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.143000 (E_RNA) where: Base-Base interactions energy: -68.723 where: short stacking energy: -32.878 Base-Backbone interact. energy: -0.125 local terms energy: -70.295446 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -22.174 flat angles C4'-P-C4' energy: -18.384 flat angles P-C4'-P energy: -5.418 tors. eta vs tors. theta energy: -3.005 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: 3 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -138.813354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.813354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.948689 (E_RNA) where: Base-Base interactions energy: -65.509 where: short stacking energy: -36.912 Base-Backbone interact. energy: -0.360 local terms energy: -73.079914 where: bonds (distance) C4'-P energy: -15.786 bonds (distance) P-C4' energy: -19.684 flat angles C4'-P-C4' energy: -18.654 flat angles P-C4'-P energy: -12.964 tors. eta vs tors. theta energy: -5.991 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: 1, replica: 10 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -240.286457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.286457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.299967 (E_RNA) where: Base-Base interactions energy: -136.297 where: short stacking energy: -88.781 Base-Backbone interact. energy: -0.011 local terms energy: -103.991750 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -22.164 flat angles C4'-P-C4' energy: -23.527 flat angles P-C4'-P energy: -11.514 tors. eta vs tors. theta energy: -25.417 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: 346 Temperature: 0.950000 Total energy: -235.316633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.316633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.318889 (E_RNA) where: Base-Base interactions energy: -128.577 where: short stacking energy: -85.154 Base-Backbone interact. energy: -0.053 local terms energy: -106.688678 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -18.002 flat angles P-C4'-P energy: -17.639 tors. eta vs tors. theta energy: -23.899 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: 346 Temperature: 1.000000 Total energy: -213.975490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.975490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.975490 (E_RNA) where: Base-Base interactions energy: -112.335 where: short stacking energy: -74.057 Base-Backbone interact. energy: -0.102 local terms energy: -101.538878 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -22.119 flat angles C4'-P-C4' energy: -23.065 flat angles P-C4'-P energy: -14.764 tors. eta vs tors. theta energy: -20.859 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: 4, replica: 1 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -194.187047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.187047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.191915 (E_RNA) where: Base-Base interactions energy: -96.457 where: short stacking energy: -53.387 Base-Backbone interact. energy: 0.821 local terms energy: -98.555898 where: bonds (distance) C4'-P energy: -21.323 bonds (distance) P-C4' energy: -25.295 flat angles C4'-P-C4' energy: -24.009 flat angles P-C4'-P energy: -13.745 tors. eta vs tors. theta energy: -14.184 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: 2 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -201.366810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.366810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.524929 (E_RNA) where: Base-Base interactions energy: -111.942 where: short stacking energy: -73.442 Base-Backbone interact. energy: -0.060 local terms energy: -89.522704 where: bonds (distance) C4'-P energy: -21.248 bonds (distance) P-C4' energy: -17.886 flat angles C4'-P-C4' energy: -17.281 flat angles P-C4'-P energy: -13.215 tors. eta vs tors. theta energy: -19.893 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: 4 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -174.301762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.301762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.360774 (E_RNA) where: Base-Base interactions energy: -99.443 where: short stacking energy: -57.962 Base-Backbone interact. energy: -0.228 local terms energy: -74.689849 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -14.482 flat angles C4'-P-C4' energy: -15.320 flat angles P-C4'-P energy: -9.197 tors. eta vs tors. theta energy: -13.733 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: 7 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -157.916177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.916177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.015259 (E_RNA) where: Base-Base interactions energy: -89.700 where: short stacking energy: -52.120 Base-Backbone interact. energy: -0.822 local terms energy: -67.493533 where: bonds (distance) C4'-P energy: -18.582 bonds (distance) P-C4' energy: -15.245 flat angles C4'-P-C4' energy: -15.253 flat angles P-C4'-P energy: -10.706 tors. eta vs tors. theta energy: -7.707 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: 6 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -159.685946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.685946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.867864 (E_RNA) where: Base-Base interactions energy: -92.826 where: short stacking energy: -44.370 Base-Backbone interact. energy: 1.019 local terms energy: -68.060766 where: bonds (distance) C4'-P energy: -13.304 bonds (distance) P-C4' energy: -19.480 flat angles C4'-P-C4' energy: -19.113 flat angles P-C4'-P energy: -11.914 tors. eta vs tors. theta energy: -4.250 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: 9, replica: 3 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -136.562981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.562981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.626228 (E_RNA) where: Base-Base interactions energy: -65.183 where: short stacking energy: -37.250 Base-Backbone interact. energy: 0.353 local terms energy: -71.797046 where: bonds (distance) C4'-P energy: -20.176 bonds (distance) P-C4' energy: -16.068 flat angles C4'-P-C4' energy: -17.524 flat angles P-C4'-P energy: -10.973 tors. eta vs tors. theta energy: -7.057 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: 8 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -142.699115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.699115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.699115 (E_RNA) where: Base-Base interactions energy: -83.549 where: short stacking energy: -52.278 Base-Backbone interact. energy: -0.321 local terms energy: -58.828641 where: bonds (distance) C4'-P energy: -13.267 bonds (distance) P-C4' energy: -21.385 flat angles C4'-P-C4' energy: -8.708 flat angles P-C4'-P energy: -7.746 tors. eta vs tors. theta energy: -7.722 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -253.247053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.247053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.293303 (E_RNA) where: Base-Base interactions energy: -140.585 where: short stacking energy: -103.514 Base-Backbone interact. energy: -0.075 local terms energy: -112.632982 where: bonds (distance) C4'-P energy: -17.382 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -24.554 flat angles P-C4'-P energy: -15.315 tors. eta vs tors. theta energy: -31.952 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: 5 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -224.402184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.402184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.402184 (E_RNA) where: Base-Base interactions energy: -114.805 where: short stacking energy: -75.685 Base-Backbone interact. energy: -0.001 local terms energy: -109.596557 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -25.759 flat angles C4'-P-C4' energy: -24.427 flat angles P-C4'-P energy: -11.974 tors. eta vs tors. theta energy: -25.139 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: 3, replica: 9 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -221.522460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.522460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.522460 (E_RNA) where: Base-Base interactions energy: -136.375 where: short stacking energy: -94.466 Base-Backbone interact. energy: -0.009 local terms energy: -85.138456 where: bonds (distance) C4'-P energy: -10.198 bonds (distance) P-C4' energy: -18.967 flat angles C4'-P-C4' energy: -19.377 flat angles P-C4'-P energy: -11.345 tors. eta vs tors. theta energy: -25.251 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: 4, replica: 2 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -214.530983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.530983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.530983 (E_RNA) where: Base-Base interactions energy: -122.085 where: short stacking energy: -81.461 Base-Backbone interact. energy: -0.225 local terms energy: -92.220580 where: bonds (distance) C4'-P energy: -15.250 bonds (distance) P-C4' energy: -21.452 flat angles C4'-P-C4' energy: -16.766 flat angles P-C4'-P energy: -14.281 tors. eta vs tors. theta energy: -24.471 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: 5, replica: 1 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -192.752118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.752118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.754933 (E_RNA) where: Base-Base interactions energy: -101.373 where: short stacking energy: -62.847 Base-Backbone interact. energy: 0.536 local terms energy: -91.917606 where: bonds (distance) C4'-P energy: -18.748 bonds (distance) P-C4' energy: -18.048 flat angles C4'-P-C4' energy: -23.741 flat angles P-C4'-P energy: -15.514 tors. eta vs tors. theta energy: -15.867 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: 6, replica: 4 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -169.703315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.703315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.741276 (E_RNA) where: Base-Base interactions energy: -91.250 where: short stacking energy: -57.822 Base-Backbone interact. energy: -0.223 local terms energy: -78.268150 where: bonds (distance) C4'-P energy: -14.907 bonds (distance) P-C4' energy: -23.052 flat angles C4'-P-C4' energy: -20.914 flat angles P-C4'-P energy: -9.741 tors. eta vs tors. theta energy: -9.654 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: 7, replica: 7 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -179.975562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.975562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.998087 (E_RNA) where: Base-Base interactions energy: -98.520 where: short stacking energy: -51.761 Base-Backbone interact. energy: -0.820 local terms energy: -80.658054 where: bonds (distance) C4'-P energy: -17.847 bonds (distance) P-C4' energy: -24.185 flat angles C4'-P-C4' energy: -15.524 flat angles P-C4'-P energy: -10.963 tors. eta vs tors. theta energy: -12.139 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: 347 Temperature: 1.250000 Total energy: -148.600941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.600941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.904310 (E_RNA) where: Base-Base interactions energy: -78.460 where: short stacking energy: -49.086 Base-Backbone interact. energy: -0.251 local terms energy: -70.193749 where: bonds (distance) C4'-P energy: -19.096 bonds (distance) P-C4' energy: -14.255 flat angles C4'-P-C4' energy: -19.342 flat angles P-C4'-P energy: -8.932 tors. eta vs tors. theta energy: -8.570 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -152.880067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.880067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.880067 (E_RNA) where: Base-Base interactions energy: -94.793 where: short stacking energy: -52.006 Base-Backbone interact. energy: -0.276 local terms energy: -57.811364 where: bonds (distance) C4'-P energy: -16.552 bonds (distance) P-C4' energy: -6.235 flat angles C4'-P-C4' energy: -15.868 flat angles P-C4'-P energy: -8.213 tors. eta vs tors. theta energy: -10.943 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: 10, replica: 8 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -149.653959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.653959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.861274 (E_RNA) where: Base-Base interactions energy: -82.355 where: short stacking energy: -47.321 Base-Backbone interact. energy: 1.613 local terms energy: -69.118618 where: bonds (distance) C4'-P energy: -13.851 bonds (distance) P-C4' energy: -20.747 flat angles C4'-P-C4' energy: -17.775 flat angles P-C4'-P energy: -8.290 tors. eta vs tors. theta energy: -8.455 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: 5 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -219.916189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.916189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.927540 (E_RNA) where: Base-Base interactions energy: -120.331 where: short stacking energy: -84.728 Base-Backbone interact. energy: -0.112 local terms energy: -99.484612 where: bonds (distance) C4'-P energy: -21.430 bonds (distance) P-C4' energy: -20.016 flat angles C4'-P-C4' energy: -20.802 flat angles P-C4'-P energy: -14.455 tors. eta vs tors. theta energy: -22.782 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: 348 Temperature: 0.950000 Total energy: -239.459225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.459225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.644783 (E_RNA) where: Base-Base interactions energy: -137.408 where: short stacking energy: -85.251 Base-Backbone interact. energy: -0.121 local terms energy: -102.115689 where: bonds (distance) C4'-P energy: -21.067 bonds (distance) P-C4' energy: -19.937 flat angles C4'-P-C4' energy: -20.710 flat angles P-C4'-P energy: -15.349 tors. eta vs tors. theta energy: -25.051 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: 3, replica: 2 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -226.028076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.028076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.047798 (E_RNA) where: Base-Base interactions energy: -126.131 where: short stacking energy: -84.355 Base-Backbone interact. energy: -0.005 local terms energy: -99.911649 where: bonds (distance) C4'-P energy: -19.631 bonds (distance) P-C4' energy: -22.461 flat angles C4'-P-C4' energy: -23.559 flat angles P-C4'-P energy: -10.498 tors. eta vs tors. theta energy: -23.762 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: 9 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -213.398532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.398532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.398532 (E_RNA) where: Base-Base interactions energy: -117.545 where: short stacking energy: -70.951 Base-Backbone interact. energy: -0.054 local terms energy: -95.798732 where: bonds (distance) C4'-P energy: -20.110 bonds (distance) P-C4' energy: -15.788 flat angles C4'-P-C4' energy: -23.129 flat angles P-C4'-P energy: -18.774 tors. eta vs tors. theta energy: -17.998 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: 1 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -169.826772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.826772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.886027 (E_RNA) where: Base-Base interactions energy: -79.639 where: short stacking energy: -46.999 Base-Backbone interact. energy: 0.975 local terms energy: -91.222081 where: bonds (distance) C4'-P energy: -20.963 bonds (distance) P-C4' energy: -24.403 flat angles C4'-P-C4' energy: -17.408 flat angles P-C4'-P energy: -16.224 tors. eta vs tors. theta energy: -12.223 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: 348 Temperature: 1.150000 Total energy: -165.222433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.222433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.222433 (E_RNA) where: Base-Base interactions energy: -86.838 where: short stacking energy: -56.378 Base-Backbone interact. energy: 0.446 local terms energy: -78.830417 where: bonds (distance) C4'-P energy: -15.516 bonds (distance) P-C4' energy: -21.125 flat angles C4'-P-C4' energy: -20.860 flat angles P-C4'-P energy: -9.328 tors. eta vs tors. theta energy: -12.001 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: 7, replica: 3 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -151.618411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.618411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.771295 (E_RNA) where: Base-Base interactions energy: -78.799 where: short stacking energy: -52.299 Base-Backbone interact. energy: -0.098 local terms energy: -72.873749 where: bonds (distance) C4'-P energy: -13.203 bonds (distance) P-C4' energy: -18.857 flat angles C4'-P-C4' energy: -17.258 flat angles P-C4'-P energy: -14.892 tors. eta vs tors. theta energy: -8.664 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: 7 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -175.530253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.530253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.543190 (E_RNA) where: Base-Base interactions energy: -96.422 where: short stacking energy: -55.187 Base-Backbone interact. energy: -0.093 local terms energy: -79.028076 where: bonds (distance) C4'-P energy: -15.410 bonds (distance) P-C4' energy: -20.795 flat angles C4'-P-C4' energy: -17.271 flat angles P-C4'-P energy: -9.417 tors. eta vs tors. theta energy: -16.134 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: 6 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -152.210991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.210991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.210991 (E_RNA) where: Base-Base interactions energy: -78.971 where: short stacking energy: -48.512 Base-Backbone interact. energy: -0.420 local terms energy: -72.819800 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -20.787 flat angles C4'-P-C4' energy: -18.813 flat angles P-C4'-P energy: -5.348 tors. eta vs tors. theta energy: -6.176 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: 10, replica: 8 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -120.629226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.629226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.629226 (E_RNA) where: Base-Base interactions energy: -68.911 where: short stacking energy: -32.113 Base-Backbone interact. energy: -1.796 local terms energy: -49.922395 where: bonds (distance) C4'-P energy: -16.663 bonds (distance) P-C4' energy: -17.903 flat angles C4'-P-C4' energy: -7.686 flat angles P-C4'-P energy: -9.268 tors. eta vs tors. theta energy: 1.598 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: 1, replica: 5 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -229.911577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.911577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.134118 (E_RNA) where: Base-Base interactions energy: -122.696 where: short stacking energy: -84.519 Base-Backbone interact. energy: -0.027 local terms energy: -107.410565 where: bonds (distance) C4'-P energy: -20.870 bonds (distance) P-C4' energy: -20.305 flat angles C4'-P-C4' energy: -23.835 flat angles P-C4'-P energy: -17.355 tors. eta vs tors. theta energy: -25.046 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: 2, replica: 10 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -220.485440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.485440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.485440 (E_RNA) where: Base-Base interactions energy: -123.865 where: short stacking energy: -81.298 Base-Backbone interact. energy: 0.565 local terms energy: -97.185255 where: bonds (distance) C4'-P energy: -16.316 bonds (distance) P-C4' energy: -22.611 flat angles C4'-P-C4' energy: -19.359 flat angles P-C4'-P energy: -14.175 tors. eta vs tors. theta energy: -24.725 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: 349 Temperature: 1.000000 Total energy: -201.769375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.769375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.769375 (E_RNA) where: Base-Base interactions energy: -109.887 where: short stacking energy: -67.035 Base-Backbone interact. energy: -0.181 local terms energy: -91.701980 where: bonds (distance) C4'-P energy: -18.996 bonds (distance) P-C4' energy: -23.079 flat angles C4'-P-C4' energy: -21.382 flat angles P-C4'-P energy: -15.647 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: 4, replica: 1 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -176.584873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.584873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.584873 (E_RNA) where: Base-Base interactions energy: -95.277 where: short stacking energy: -67.936 Base-Backbone interact. energy: 0.061 local terms energy: -81.368757 where: bonds (distance) C4'-P energy: -18.680 bonds (distance) P-C4' energy: -21.147 flat angles C4'-P-C4' energy: -13.708 flat angles P-C4'-P energy: -13.101 tors. eta vs tors. theta energy: -14.733 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: 5, replica: 9 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -173.220370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.220370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.270547 (E_RNA) where: Base-Base interactions energy: -94.838 where: short stacking energy: -56.879 Base-Backbone interact. energy: -0.365 local terms energy: -78.067431 where: bonds (distance) C4'-P energy: -16.887 bonds (distance) P-C4' energy: -18.412 flat angles C4'-P-C4' energy: -18.936 flat angles P-C4'-P energy: -11.263 tors. eta vs tors. theta energy: -12.570 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: 3 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -167.188860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.188860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.189676 (E_RNA) where: Base-Base interactions energy: -90.103 where: short stacking energy: -52.429 Base-Backbone interact. energy: -0.268 local terms energy: -76.817752 where: bonds (distance) C4'-P energy: -14.263 bonds (distance) P-C4' energy: -22.339 flat angles C4'-P-C4' energy: -20.024 flat angles P-C4'-P energy: -11.941 tors. eta vs tors. theta energy: -8.250 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: 349 Temperature: 1.200000 Total energy: -158.753200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.753200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.753200 (E_RNA) where: Base-Base interactions energy: -86.694 where: short stacking energy: -54.774 Base-Backbone interact. energy: -0.338 local terms energy: -71.720892 where: bonds (distance) C4'-P energy: -16.967 bonds (distance) P-C4' energy: -16.624 flat angles C4'-P-C4' energy: -20.710 flat angles P-C4'-P energy: -9.482 tors. eta vs tors. theta energy: -7.938 Dist. restrs. and SS energy: 0.000 (S_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: 349 Temperature: 1.250000 Total energy: -155.255861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.255861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.640135 (E_RNA) where: Base-Base interactions energy: -93.628 where: short stacking energy: -53.848 Base-Backbone interact. energy: -0.140 local terms energy: -61.871870 where: bonds (distance) C4'-P energy: -20.388 bonds (distance) P-C4' energy: -9.191 flat angles C4'-P-C4' energy: -18.962 flat angles P-C4'-P energy: -8.174 tors. eta vs tors. theta energy: -5.156 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: 9, replica: 6 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -143.765995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.765995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.839933 (E_RNA) where: Base-Base interactions energy: -75.751 where: short stacking energy: -50.091 Base-Backbone interact. energy: -0.182 local terms energy: -67.907514 where: bonds (distance) C4'-P energy: -16.359 bonds (distance) P-C4' energy: -12.883 flat angles C4'-P-C4' energy: -18.572 flat angles P-C4'-P energy: -11.577 tors. eta vs tors. theta energy: -8.516 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: 8 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -106.223287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.223287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.243938 (E_RNA) where: Base-Base interactions energy: -48.043 where: short stacking energy: -17.852 Base-Backbone interact. energy: -0.394 local terms energy: -57.806487 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -16.263 flat angles C4'-P-C4' energy: -9.882 flat angles P-C4'-P energy: -14.215 tors. eta vs tors. theta energy: 2.938 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: 350 Temperature: 0.900000 Total energy: -237.653607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.653607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.670921 (E_RNA) where: Base-Base interactions energy: -130.925 where: short stacking energy: -91.644 Base-Backbone interact. energy: -0.043 local terms energy: -106.703350 where: bonds (distance) C4'-P energy: -22.129 bonds (distance) P-C4' energy: -22.944 flat angles C4'-P-C4' energy: -22.719 flat angles P-C4'-P energy: -14.291 tors. eta vs tors. theta energy: -24.621 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: 10 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -221.136620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.136620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.136620 (E_RNA) where: Base-Base interactions energy: -120.958 where: short stacking energy: -79.112 Base-Backbone interact. energy: -0.158 local terms energy: -100.020095 where: bonds (distance) C4'-P energy: -18.728 bonds (distance) P-C4' energy: -22.265 flat angles C4'-P-C4' energy: -22.955 flat angles P-C4'-P energy: -16.467 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: 3, replica: 1 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -184.014947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.014947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.036847 (E_RNA) where: Base-Base interactions energy: -99.446 where: short stacking energy: -56.124 Base-Backbone interact. energy: -0.642 local terms energy: -83.949453 where: bonds (distance) C4'-P energy: -18.700 bonds (distance) P-C4' energy: -20.744 flat angles C4'-P-C4' energy: -17.986 flat angles P-C4'-P energy: -15.749 tors. eta vs tors. theta energy: -10.771 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: 2 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -205.761874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.761874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.761874 (E_RNA) where: Base-Base interactions energy: -110.047 where: short stacking energy: -66.058 Base-Backbone interact. energy: -0.025 local terms energy: -95.690330 where: bonds (distance) C4'-P energy: -19.105 bonds (distance) P-C4' energy: -23.972 flat angles C4'-P-C4' energy: -19.891 flat angles P-C4'-P energy: -15.995 tors. eta vs tors. theta energy: -16.728 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: 5, replica: 3 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -180.131877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.131877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.131877 (E_RNA) where: Base-Base interactions energy: -94.017 where: short stacking energy: -63.392 Base-Backbone interact. energy: 0.261 local terms energy: -86.375397 where: bonds (distance) C4'-P energy: -18.915 bonds (distance) P-C4' energy: -22.310 flat angles C4'-P-C4' energy: -15.879 flat angles P-C4'-P energy: -15.207 tors. eta vs tors. theta energy: -14.065 Dist. restrs. and SS energy: 0.000 (S_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: 350 Temperature: 1.150000 Total energy: -197.207242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.207242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.296536 (E_RNA) where: Base-Base interactions energy: -102.557 where: short stacking energy: -65.458 Base-Backbone interact. energy: -0.330 local terms energy: -94.409082 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -22.564 flat angles C4'-P-C4' energy: -19.619 flat angles P-C4'-P energy: -16.046 tors. eta vs tors. theta energy: -14.573 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: 7, replica: 7 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -159.710978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.710978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.862667 (E_RNA) where: Base-Base interactions energy: -88.015 where: short stacking energy: -48.887 Base-Backbone interact. energy: -0.241 local terms energy: -71.607095 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -22.046 flat angles C4'-P-C4' energy: -18.046 flat angles P-C4'-P energy: -4.112 tors. eta vs tors. theta energy: -7.011 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: 4 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -147.234733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.234733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.262930 (E_RNA) where: Base-Base interactions energy: -67.300 where: short stacking energy: -43.176 Base-Backbone interact. energy: 0.155 local terms energy: -80.117864 where: bonds (distance) C4'-P energy: -17.851 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -14.808 flat angles P-C4'-P energy: -13.752 tors. eta vs tors. theta energy: -9.748 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: 6 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -141.958049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.958049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.128476 (E_RNA) where: Base-Base interactions energy: -65.575 where: short stacking energy: -43.269 Base-Backbone interact. energy: 0.470 local terms energy: -77.023365 where: bonds (distance) C4'-P energy: -15.804 bonds (distance) P-C4' energy: -20.560 flat angles C4'-P-C4' energy: -21.837 flat angles P-C4'-P energy: -8.561 tors. eta vs tors. theta energy: -10.262 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: 10, replica: 8 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -128.747180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.747180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.856736 (E_RNA) where: Base-Base interactions energy: -58.874 where: short stacking energy: -36.021 Base-Backbone interact. energy: -0.716 local terms energy: -69.266862 where: bonds (distance) C4'-P energy: -15.973 bonds (distance) P-C4' energy: -18.511 flat angles C4'-P-C4' energy: -20.074 flat angles P-C4'-P energy: -14.107 tors. eta vs tors. theta energy: -0.602 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: 1, replica: 5 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -233.876988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.876988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.032053 (E_RNA) where: Base-Base interactions energy: -128.267 where: short stacking energy: -91.597 Base-Backbone interact. energy: -0.090 local terms energy: -105.675574 where: bonds (distance) C4'-P energy: -16.517 bonds (distance) P-C4' energy: -21.934 flat angles C4'-P-C4' energy: -23.356 flat angles P-C4'-P energy: -17.841 tors. eta vs tors. theta energy: -26.028 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: 2, replica: 10 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -227.480950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.480950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.480950 (E_RNA) where: Base-Base interactions energy: -127.319 where: short stacking energy: -88.719 Base-Backbone interact. energy: -0.116 local terms energy: -100.046569 where: bonds (distance) C4'-P energy: -20.287 bonds (distance) P-C4' energy: -18.160 flat angles C4'-P-C4' energy: -21.465 flat angles P-C4'-P energy: -15.060 tors. eta vs tors. theta energy: -25.074 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: 3, replica: 1 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -199.189253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.189253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.234113 (E_RNA) where: Base-Base interactions energy: -115.822 where: short stacking energy: -74.637 Base-Backbone interact. energy: -0.282 local terms energy: -83.130007 where: bonds (distance) C4'-P energy: -17.088 bonds (distance) P-C4' energy: -20.587 flat angles C4'-P-C4' energy: -19.518 flat angles P-C4'-P energy: -9.488 tors. eta vs tors. theta energy: -16.449 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: 2 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -204.617226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.617226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.695828 (E_RNA) where: Base-Base interactions energy: -112.580 where: short stacking energy: -73.902 Base-Backbone interact. energy: -0.042 local terms energy: -92.073564 where: bonds (distance) C4'-P energy: -19.347 bonds (distance) P-C4' energy: -20.284 flat angles C4'-P-C4' energy: -18.006 flat angles P-C4'-P energy: -15.293 tors. eta vs tors. theta energy: -19.142 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: 3 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -192.892970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.892970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.953001 (E_RNA) where: Base-Base interactions energy: -110.631 where: short stacking energy: -65.129 Base-Backbone interact. energy: -0.103 local terms energy: -82.218779 where: bonds (distance) C4'-P energy: -17.905 bonds (distance) P-C4' energy: -20.064 flat angles C4'-P-C4' energy: -22.705 flat angles P-C4'-P energy: -6.038 tors. eta vs tors. theta energy: -15.507 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: 7 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -174.682686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.682686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.778647 (E_RNA) where: Base-Base interactions energy: -103.463 where: short stacking energy: -57.640 Base-Backbone interact. energy: -0.315 local terms energy: -71.000539 where: bonds (distance) C4'-P energy: -16.248 bonds (distance) P-C4' energy: -21.761 flat angles C4'-P-C4' energy: -16.115 flat angles P-C4'-P energy: -6.595 tors. eta vs tors. theta energy: -10.282 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: 7, replica: 9 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -173.142687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.142687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.404489 (E_RNA) where: Base-Base interactions energy: -88.474 where: short stacking energy: -57.774 Base-Backbone interact. energy: -0.094 local terms energy: -84.836471 where: bonds (distance) C4'-P energy: -20.352 bonds (distance) P-C4' energy: -15.052 flat angles C4'-P-C4' energy: -21.796 flat angles P-C4'-P energy: -12.176 tors. eta vs tors. theta energy: -15.460 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: 4 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -151.592639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.592639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.592639 (E_RNA) where: Base-Base interactions energy: -76.912 where: short stacking energy: -46.635 Base-Backbone interact. energy: 1.400 local terms energy: -76.080812 where: bonds (distance) C4'-P energy: -21.879 bonds (distance) P-C4' energy: -19.747 flat angles C4'-P-C4' energy: -17.333 flat angles P-C4'-P energy: -9.633 tors. eta vs tors. theta energy: -7.488 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: 9, replica: 6 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -154.249400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.249400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.300587 (E_RNA) where: Base-Base interactions energy: -81.219 where: short stacking energy: -44.515 Base-Backbone interact. energy: -0.378 local terms energy: -72.703117 where: bonds (distance) C4'-P energy: -15.773 bonds (distance) P-C4' energy: -19.056 flat angles C4'-P-C4' energy: -20.085 flat angles P-C4'-P energy: -14.089 tors. eta vs tors. theta energy: -3.699 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: 8 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -128.067492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.067492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.067492 (E_RNA) where: Base-Base interactions energy: -69.539 where: short stacking energy: -41.778 Base-Backbone interact. energy: -0.650 local terms energy: -57.878419 where: bonds (distance) C4'-P energy: -12.394 bonds (distance) P-C4' energy: -18.348 flat angles C4'-P-C4' energy: -20.532 flat angles P-C4'-P energy: -0.412 tors. eta vs tors. theta energy: -6.193 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: 1, replica: 10 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -229.658337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.658337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.658337 (E_RNA) where: Base-Base interactions energy: -133.651 where: short stacking energy: -82.628 Base-Backbone interact. energy: -0.654 local terms energy: -95.353221 where: bonds (distance) C4'-P energy: -21.725 bonds (distance) P-C4' energy: -22.295 flat angles C4'-P-C4' energy: -21.271 flat angles P-C4'-P energy: -10.703 tors. eta vs tors. theta energy: -19.359 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: 2, replica: 5 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -221.973152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.973152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.076951 (E_RNA) where: Base-Base interactions energy: -120.167 where: short stacking energy: -78.394 Base-Backbone interact. energy: 0.215 local terms energy: -102.124907 where: bonds (distance) C4'-P energy: -20.194 bonds (distance) P-C4' energy: -21.007 flat angles C4'-P-C4' energy: -21.811 flat angles P-C4'-P energy: -15.359 tors. eta vs tors. theta energy: -23.754 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: 1 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -202.528464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.528464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.594361 (E_RNA) where: Base-Base interactions energy: -111.709 where: short stacking energy: -68.258 Base-Backbone interact. energy: -0.051 local terms energy: -90.833637 where: bonds (distance) C4'-P energy: -19.493 bonds (distance) P-C4' energy: -21.054 flat angles C4'-P-C4' energy: -18.297 flat angles P-C4'-P energy: -13.366 tors. eta vs tors. theta energy: -18.624 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: 2 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -201.676018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.676018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.007334 (E_RNA) where: Base-Base interactions energy: -119.067 where: short stacking energy: -74.550 Base-Backbone interact. energy: -0.008 local terms energy: -82.932258 where: bonds (distance) C4'-P energy: -13.345 bonds (distance) P-C4' energy: -17.630 flat angles C4'-P-C4' energy: -21.431 flat angles P-C4'-P energy: -16.330 tors. eta vs tors. theta energy: -14.195 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: 5, replica: 7 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -176.854144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.854144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.854144 (E_RNA) where: Base-Base interactions energy: -94.544 where: short stacking energy: -56.808 Base-Backbone interact. energy: 0.053 local terms energy: -82.363248 where: bonds (distance) C4'-P energy: -16.935 bonds (distance) P-C4' energy: -19.264 flat angles C4'-P-C4' energy: -18.304 flat angles P-C4'-P energy: -13.416 tors. eta vs tors. theta energy: -14.444 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -166.231380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.231380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.231380 (E_RNA) where: Base-Base interactions energy: -100.865 where: short stacking energy: -57.501 Base-Backbone interact. energy: -0.169 local terms energy: -65.197811 where: bonds (distance) C4'-P energy: -18.029 bonds (distance) P-C4' energy: -16.937 flat angles C4'-P-C4' energy: -13.796 flat angles P-C4'-P energy: -12.270 tors. eta vs tors. theta energy: -4.166 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: 9 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -166.689633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.689633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.689633 (E_RNA) where: Base-Base interactions energy: -91.517 where: short stacking energy: -55.409 Base-Backbone interact. energy: -0.475 local terms energy: -74.697533 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -22.069 flat angles C4'-P-C4' energy: -16.996 flat angles P-C4'-P energy: -3.491 tors. eta vs tors. theta energy: -10.785 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: 8, replica: 4 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -156.687101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.687101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.759301 (E_RNA) where: Base-Base interactions energy: -74.625 where: short stacking energy: -42.740 Base-Backbone interact. energy: -0.236 local terms energy: -81.897857 where: bonds (distance) C4'-P energy: -22.118 bonds (distance) P-C4' energy: -22.205 flat angles C4'-P-C4' energy: -15.391 flat angles P-C4'-P energy: -17.267 tors. eta vs tors. theta energy: -4.916 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: 9, replica: 6 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -167.722813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.722813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.723988 (E_RNA) where: Base-Base interactions energy: -90.431 where: short stacking energy: -46.787 Base-Backbone interact. energy: -0.252 local terms energy: -77.040974 where: bonds (distance) C4'-P energy: -15.759 bonds (distance) P-C4' energy: -18.951 flat angles C4'-P-C4' energy: -17.018 flat angles P-C4'-P energy: -15.786 tors. eta vs tors. theta energy: -9.526 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: 8 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -134.001045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.001045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.216538 (E_RNA) where: Base-Base interactions energy: -67.775 where: short stacking energy: -46.407 Base-Backbone interact. energy: -0.136 local terms energy: -66.306076 where: bonds (distance) C4'-P energy: -19.169 bonds (distance) P-C4' energy: -13.998 flat angles C4'-P-C4' energy: -19.207 flat angles P-C4'-P energy: -10.756 tors. eta vs tors. theta energy: -3.176 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: 10 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -230.188373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.188373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.188373 (E_RNA) where: Base-Base interactions energy: -130.177 where: short stacking energy: -85.659 Base-Backbone interact. energy: -0.121 local terms energy: -99.890011 where: bonds (distance) C4'-P energy: -20.508 bonds (distance) P-C4' energy: -22.198 flat angles C4'-P-C4' energy: -20.196 flat angles P-C4'-P energy: -16.959 tors. eta vs tors. theta energy: -20.030 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: 2, replica: 5 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -234.104212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.104212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.141438 (E_RNA) where: Base-Base interactions energy: -127.702 where: short stacking energy: -83.911 Base-Backbone interact. energy: -0.002 local terms energy: -106.438055 where: bonds (distance) C4'-P energy: -22.167 bonds (distance) P-C4' energy: -20.422 flat angles C4'-P-C4' energy: -18.985 flat angles P-C4'-P energy: -18.459 tors. eta vs tors. theta energy: -26.405 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: 1 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -210.616828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.616828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.616828 (E_RNA) where: Base-Base interactions energy: -114.506 where: short stacking energy: -67.473 Base-Backbone interact. energy: 0.029 local terms energy: -96.139663 where: bonds (distance) C4'-P energy: -15.668 bonds (distance) P-C4' energy: -21.803 flat angles C4'-P-C4' energy: -22.693 flat angles P-C4'-P energy: -14.855 tors. eta vs tors. theta energy: -21.121 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: 2 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -192.667873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.667873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.667873 (E_RNA) where: Base-Base interactions energy: -107.878 where: short stacking energy: -69.372 Base-Backbone interact. energy: -0.284 local terms energy: -84.506371 where: bonds (distance) C4'-P energy: -13.476 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -19.127 flat angles P-C4'-P energy: -12.634 tors. eta vs tors. theta energy: -14.084 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: 5, replica: 7 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -199.600472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.600472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.600472 (E_RNA) where: Base-Base interactions energy: -112.545 where: short stacking energy: -65.360 Base-Backbone interact. energy: 0.012 local terms energy: -87.067680 where: bonds (distance) C4'-P energy: -19.341 bonds (distance) P-C4' energy: -19.851 flat angles C4'-P-C4' energy: -20.954 flat angles P-C4'-P energy: -12.218 tors. eta vs tors. theta energy: -14.703 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: 6, replica: 9 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -177.663901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.663901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.663901 (E_RNA) where: Base-Base interactions energy: -90.734 where: short stacking energy: -49.693 Base-Backbone interact. energy: -0.123 local terms energy: -86.806595 where: bonds (distance) C4'-P energy: -22.386 bonds (distance) P-C4' energy: -20.385 flat angles C4'-P-C4' energy: -20.125 flat angles P-C4'-P energy: -12.567 tors. eta vs tors. theta energy: -11.344 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: 7, replica: 3 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -170.345941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.345941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.440031 (E_RNA) where: Base-Base interactions energy: -92.331 where: short stacking energy: -55.010 Base-Backbone interact. energy: -0.253 local terms energy: -77.856117 where: bonds (distance) C4'-P energy: -14.812 bonds (distance) P-C4' energy: -21.294 flat angles C4'-P-C4' energy: -24.411 flat angles P-C4'-P energy: -4.205 tors. eta vs tors. theta energy: -13.134 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: 6 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -137.926087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.926087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.218315 (E_RNA) where: Base-Base interactions energy: -71.681 where: short stacking energy: -43.112 Base-Backbone interact. energy: -0.382 local terms energy: -66.154983 where: bonds (distance) C4'-P energy: -13.521 bonds (distance) P-C4' energy: -22.839 flat angles C4'-P-C4' energy: -16.765 flat angles P-C4'-P energy: -10.866 tors. eta vs tors. theta energy: -2.164 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: 4 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -159.078282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.078282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.585742 (E_RNA) where: Base-Base interactions energy: -80.820 where: short stacking energy: -49.080 Base-Backbone interact. energy: 1.708 local terms energy: -81.474210 where: bonds (distance) C4'-P energy: -15.018 bonds (distance) P-C4' energy: -19.069 flat angles C4'-P-C4' energy: -21.691 flat angles P-C4'-P energy: -17.176 tors. eta vs tors. theta energy: -8.520 Dist. restrs. and SS energy: 1.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -132.147112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.147112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.505248 (E_RNA) where: Base-Base interactions energy: -67.935 where: short stacking energy: -40.866 Base-Backbone interact. energy: 0.377 local terms energy: -64.947242 where: bonds (distance) C4'-P energy: -15.003 bonds (distance) P-C4' energy: -18.796 flat angles C4'-P-C4' energy: -16.054 flat angles P-C4'-P energy: -12.047 tors. eta vs tors. theta energy: -3.047 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -229.803353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.803353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.824976 (E_RNA) where: Base-Base interactions energy: -133.432 where: short stacking energy: -77.673 Base-Backbone interact. energy: 0.077 local terms energy: -96.470241 where: bonds (distance) C4'-P energy: -19.923 bonds (distance) P-C4' energy: -20.606 flat angles C4'-P-C4' energy: -22.436 flat angles P-C4'-P energy: -12.352 tors. eta vs tors. theta energy: -21.153 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: 10 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -207.794817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.794817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.873399 (E_RNA) where: Base-Base interactions energy: -119.442 where: short stacking energy: -78.084 Base-Backbone interact. energy: -0.230 local terms energy: -88.201076 where: bonds (distance) C4'-P energy: -18.194 bonds (distance) P-C4' energy: -21.878 flat angles C4'-P-C4' energy: -22.439 flat angles P-C4'-P energy: -8.773 tors. eta vs tors. theta energy: -16.916 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: 1 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -220.151012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.151012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.205077 (E_RNA) where: Base-Base interactions energy: -117.013 where: short stacking energy: -73.094 Base-Backbone interact. energy: -0.004 local terms energy: -103.188410 where: bonds (distance) C4'-P energy: -21.670 bonds (distance) P-C4' energy: -21.950 flat angles C4'-P-C4' energy: -22.334 flat angles P-C4'-P energy: -17.216 tors. eta vs tors. theta energy: -20.018 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: 2 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -188.187730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.187730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.187730 (E_RNA) where: Base-Base interactions energy: -109.365 where: short stacking energy: -52.469 Base-Backbone interact. energy: -0.256 local terms energy: -78.566072 where: bonds (distance) C4'-P energy: -16.132 bonds (distance) P-C4' energy: -22.112 flat angles C4'-P-C4' energy: -16.334 flat angles P-C4'-P energy: -13.212 tors. eta vs tors. theta energy: -10.776 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: 5, replica: 7 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -195.286005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.286005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.287762 (E_RNA) where: Base-Base interactions energy: -109.766 where: short stacking energy: -67.845 Base-Backbone interact. energy: 0.198 local terms energy: -85.720279 where: bonds (distance) C4'-P energy: -19.613 bonds (distance) P-C4' energy: -19.523 flat angles C4'-P-C4' energy: -20.487 flat angles P-C4'-P energy: -9.273 tors. eta vs tors. theta energy: -16.823 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: 9 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -172.248768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.248768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.283343 (E_RNA) where: Base-Base interactions energy: -91.756 where: short stacking energy: -53.938 Base-Backbone interact. energy: -0.023 local terms energy: -80.504035 where: bonds (distance) C4'-P energy: -19.221 bonds (distance) P-C4' energy: -20.203 flat angles C4'-P-C4' energy: -19.243 flat angles P-C4'-P energy: -12.557 tors. eta vs tors. theta energy: -9.281 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: 6 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -146.431360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.431360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.431360 (E_RNA) where: Base-Base interactions energy: -76.543 where: short stacking energy: -43.219 Base-Backbone interact. energy: 0.758 local terms energy: -70.646453 where: bonds (distance) C4'-P energy: -20.686 bonds (distance) P-C4' energy: -14.874 flat angles C4'-P-C4' energy: -13.683 flat angles P-C4'-P energy: -16.765 tors. eta vs tors. theta energy: -4.638 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: 8, replica: 3 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -141.602076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.602076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.614064 (E_RNA) where: Base-Base interactions energy: -74.010 where: short stacking energy: -40.429 Base-Backbone interact. energy: -0.154 local terms energy: -67.449610 where: bonds (distance) C4'-P energy: -16.588 bonds (distance) P-C4' energy: -16.303 flat angles C4'-P-C4' energy: -12.349 flat angles P-C4'-P energy: -15.322 tors. eta vs tors. theta energy: -6.888 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: 354 Temperature: 1.300000 Total energy: -152.995777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.995777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.013300 (E_RNA) where: Base-Base interactions energy: -75.582 where: short stacking energy: -49.792 Base-Backbone interact. energy: -0.169 local terms energy: -77.261970 where: bonds (distance) C4'-P energy: -16.699 bonds (distance) P-C4' energy: -20.785 flat angles C4'-P-C4' energy: -16.671 flat angles P-C4'-P energy: -11.295 tors. eta vs tors. theta energy: -11.812 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: 4 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -131.944515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.944515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.944515 (E_RNA) where: Base-Base interactions energy: -60.958 where: short stacking energy: -38.188 Base-Backbone interact. energy: -0.226 local terms energy: -70.760282 where: bonds (distance) C4'-P energy: -17.697 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -15.914 flat angles P-C4'-P energy: -10.248 tors. eta vs tors. theta energy: -4.341 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: 1, replica: 5 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -229.603448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.603448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.603448 (E_RNA) where: Base-Base interactions energy: -122.797 where: short stacking energy: -81.408 Base-Backbone interact. energy: -0.013 local terms energy: -106.793450 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -22.736 flat angles P-C4'-P energy: -12.699 tors. eta vs tors. theta energy: -26.356 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: 1 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -234.816231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.816231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.884421 (E_RNA) where: Base-Base interactions energy: -127.068 where: short stacking energy: -90.306 Base-Backbone interact. energy: -0.005 local terms energy: -107.811186 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -18.324 flat angles C4'-P-C4' energy: -25.950 flat angles P-C4'-P energy: -16.186 tors. eta vs tors. theta energy: -24.065 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: 3, replica: 10 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -220.127627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.127627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.147357 (E_RNA) where: Base-Base interactions energy: -126.157 where: short stacking energy: -81.255 Base-Backbone interact. energy: -0.010 local terms energy: -93.980382 where: bonds (distance) C4'-P energy: -15.948 bonds (distance) P-C4' energy: -20.427 flat angles C4'-P-C4' energy: -22.688 flat angles P-C4'-P energy: -16.067 tors. eta vs tors. theta energy: -18.850 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: 7 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -183.772670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.772670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.778837 (E_RNA) where: Base-Base interactions energy: -109.992 where: short stacking energy: -66.659 Base-Backbone interact. energy: -0.120 local terms energy: -73.666605 where: bonds (distance) C4'-P energy: -17.518 bonds (distance) P-C4' energy: -13.856 flat angles C4'-P-C4' energy: -19.328 flat angles P-C4'-P energy: -10.361 tors. eta vs tors. theta energy: -12.604 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: 355 Temperature: 1.100000 Total energy: -208.057140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.057140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.057140 (E_RNA) where: Base-Base interactions energy: -120.161 where: short stacking energy: -69.070 Base-Backbone interact. energy: -0.031 local terms energy: -87.865890 where: bonds (distance) C4'-P energy: -16.509 bonds (distance) P-C4' energy: -14.300 flat angles C4'-P-C4' energy: -18.705 flat angles P-C4'-P energy: -15.117 tors. eta vs tors. theta energy: -23.235 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: 6, replica: 6 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -160.359345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.359345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.563337 (E_RNA) where: Base-Base interactions energy: -85.569 where: short stacking energy: -53.020 Base-Backbone interact. energy: 0.078 local terms energy: -75.072011 where: bonds (distance) C4'-P energy: -13.851 bonds (distance) P-C4' energy: -19.667 flat angles C4'-P-C4' energy: -14.193 flat angles P-C4'-P energy: -16.842 tors. eta vs tors. theta energy: -10.520 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: 7, replica: 9 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -161.027250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.027250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.106131 (E_RNA) where: Base-Base interactions energy: -76.101 where: short stacking energy: -42.343 Base-Backbone interact. energy: -0.272 local terms energy: -84.733605 where: bonds (distance) C4'-P energy: -19.326 bonds (distance) P-C4' energy: -24.316 flat angles C4'-P-C4' energy: -16.868 flat angles P-C4'-P energy: -11.125 tors. eta vs tors. theta energy: -13.099 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: 355 Temperature: 1.250000 Total energy: -151.006973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.006973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.017396 (E_RNA) where: Base-Base interactions energy: -73.545 where: short stacking energy: -45.323 Base-Backbone interact. energy: -0.154 local terms energy: -77.318276 where: bonds (distance) C4'-P energy: -18.172 bonds (distance) P-C4' energy: -14.539 flat angles C4'-P-C4' energy: -24.289 flat angles P-C4'-P energy: -12.219 tors. eta vs tors. theta energy: -8.100 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: 3 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -139.768369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.768369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.768369 (E_RNA) where: Base-Base interactions energy: -67.067 where: short stacking energy: -36.117 Base-Backbone interact. energy: 1.276 local terms energy: -73.976938 where: bonds (distance) C4'-P energy: -19.534 bonds (distance) P-C4' energy: -19.646 flat angles C4'-P-C4' energy: -17.605 flat angles P-C4'-P energy: -11.840 tors. eta vs tors. theta energy: -5.352 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: 10, replica: 4 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -141.211434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.211434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.211434 (E_RNA) where: Base-Base interactions energy: -76.014 where: short stacking energy: -45.119 Base-Backbone interact. energy: -0.144 local terms energy: -65.053700 where: bonds (distance) C4'-P energy: -19.780 bonds (distance) P-C4' energy: -18.705 flat angles C4'-P-C4' energy: -17.783 flat angles P-C4'-P energy: -3.581 tors. eta vs tors. theta energy: -5.205 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: 1, replica: 1 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -243.084290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.084290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.096598 (E_RNA) where: Base-Base interactions energy: -136.893 where: short stacking energy: -92.277 Base-Backbone interact. energy: -0.038 local terms energy: -106.166207 where: bonds (distance) C4'-P energy: -19.336 bonds (distance) P-C4' energy: -19.347 flat angles C4'-P-C4' energy: -24.025 flat angles P-C4'-P energy: -18.056 tors. eta vs tors. theta energy: -25.403 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: 5 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -239.580630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.580630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.580630 (E_RNA) where: Base-Base interactions energy: -136.644 where: short stacking energy: -99.266 Base-Backbone interact. energy: -0.007 local terms energy: -102.929394 where: bonds (distance) C4'-P energy: -20.148 bonds (distance) P-C4' energy: -20.981 flat angles C4'-P-C4' energy: -18.504 flat angles P-C4'-P energy: -12.586 tors. eta vs tors. theta energy: -30.710 Dist. restrs. and SS energy: -0.000 (S_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: 356 Temperature: 1.000000 Total energy: -229.421684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.421684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.421684 (E_RNA) where: Base-Base interactions energy: -129.806 where: short stacking energy: -87.162 Base-Backbone interact. energy: 0.127 local terms energy: -99.742699 where: bonds (distance) C4'-P energy: -18.831 bonds (distance) P-C4' energy: -18.931 flat angles C4'-P-C4' energy: -23.657 flat angles P-C4'-P energy: -10.928 tors. eta vs tors. theta energy: -27.395 Dist. restrs. and SS energy: -0.000 (S_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: 356 Temperature: 1.050000 Total energy: -193.199112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.199112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.235753 (E_RNA) where: Base-Base interactions energy: -113.075 where: short stacking energy: -73.905 Base-Backbone interact. energy: -0.068 local terms energy: -80.092836 where: bonds (distance) C4'-P energy: -13.213 bonds (distance) P-C4' energy: -16.120 flat angles C4'-P-C4' energy: -20.755 flat angles P-C4'-P energy: -14.333 tors. eta vs tors. theta energy: -15.673 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: 356 Temperature: 1.100000 Total energy: -178.860291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.860291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.936942 (E_RNA) where: Base-Base interactions energy: -92.767 where: short stacking energy: -52.992 Base-Backbone interact. energy: -0.323 local terms energy: -85.846480 where: bonds (distance) C4'-P energy: -19.539 bonds (distance) P-C4' energy: -21.363 flat angles C4'-P-C4' energy: -20.043 flat angles P-C4'-P energy: -16.844 tors. eta vs tors. theta energy: -8.057 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: 2 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -182.112411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.112411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.130944 (E_RNA) where: Base-Base interactions energy: -98.046 where: short stacking energy: -64.712 Base-Backbone interact. energy: -0.426 local terms energy: -83.658443 where: bonds (distance) C4'-P energy: -15.624 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -19.576 flat angles P-C4'-P energy: -13.154 tors. eta vs tors. theta energy: -11.388 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: 8 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -164.343855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.343855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.429018 (E_RNA) where: Base-Base interactions energy: -82.248 where: short stacking energy: -58.189 Base-Backbone interact. energy: 0.518 local terms energy: -82.698361 where: bonds (distance) C4'-P energy: -18.698 bonds (distance) P-C4' energy: -21.384 flat angles C4'-P-C4' energy: -16.050 flat angles P-C4'-P energy: -16.965 tors. eta vs tors. theta energy: -9.601 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: 9 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -175.464029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.464029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.498693 (E_RNA) where: Base-Base interactions energy: -96.669 where: short stacking energy: -56.394 Base-Backbone interact. energy: -0.101 local terms energy: -78.728646 where: bonds (distance) C4'-P energy: -16.662 bonds (distance) P-C4' energy: -22.739 flat angles C4'-P-C4' energy: -18.504 flat angles P-C4'-P energy: -9.394 tors. eta vs tors. theta energy: -11.430 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: 4 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -146.521902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.521902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.521902 (E_RNA) where: Base-Base interactions energy: -73.322 where: short stacking energy: -39.081 Base-Backbone interact. energy: -0.124 local terms energy: -73.075512 where: bonds (distance) C4'-P energy: -16.920 bonds (distance) P-C4' energy: -18.457 flat angles C4'-P-C4' energy: -19.204 flat angles P-C4'-P energy: -10.667 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: 10, replica: 3 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -133.370573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.370573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.714542 (E_RNA) where: Base-Base interactions energy: -64.713 where: short stacking energy: -32.521 Base-Backbone interact. energy: -0.159 local terms energy: -68.842222 where: bonds (distance) C4'-P energy: -20.964 bonds (distance) P-C4' energy: -18.657 flat angles C4'-P-C4' energy: -15.120 flat angles P-C4'-P energy: -9.908 tors. eta vs tors. theta energy: -4.193 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: 1, replica: 1 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -220.833874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.833874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.833874 (E_RNA) where: Base-Base interactions energy: -119.242 where: short stacking energy: -72.703 Base-Backbone interact. energy: -0.095 local terms energy: -101.496954 where: bonds (distance) C4'-P energy: -17.134 bonds (distance) P-C4' energy: -22.834 flat angles C4'-P-C4' energy: -23.826 flat angles P-C4'-P energy: -16.238 tors. eta vs tors. theta energy: -21.464 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: 5 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -251.929515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.929515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.952563 (E_RNA) where: Base-Base interactions energy: -149.433 where: short stacking energy: -104.580 Base-Backbone interact. energy: -0.102 local terms energy: -102.418333 where: bonds (distance) C4'-P energy: -19.245 bonds (distance) P-C4' energy: -15.619 flat angles C4'-P-C4' energy: -23.514 flat angles P-C4'-P energy: -14.419 tors. eta vs tors. theta energy: -29.622 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: 10 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -217.397850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.397850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.402752 (E_RNA) where: Base-Base interactions energy: -119.925 where: short stacking energy: -82.725 Base-Backbone interact. energy: -0.019 local terms energy: -97.458185 where: bonds (distance) C4'-P energy: -21.674 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -23.546 flat angles P-C4'-P energy: -11.240 tors. eta vs tors. theta energy: -20.421 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: 7 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -200.618256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.618256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.619245 (E_RNA) where: Base-Base interactions energy: -106.312 where: short stacking energy: -70.976 Base-Backbone interact. energy: -0.194 local terms energy: -94.113252 where: bonds (distance) C4'-P energy: -17.294 bonds (distance) P-C4' energy: -18.473 flat angles C4'-P-C4' energy: -24.363 flat angles P-C4'-P energy: -15.490 tors. eta vs tors. theta energy: -18.492 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: 357 Temperature: 1.100000 Total energy: -200.023846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.023846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.326546 (E_RNA) where: Base-Base interactions energy: -115.714 where: short stacking energy: -71.583 Base-Backbone interact. energy: 0.394 local terms energy: -85.006423 where: bonds (distance) C4'-P energy: -18.381 bonds (distance) P-C4' energy: -17.104 flat angles C4'-P-C4' energy: -19.062 flat angles P-C4'-P energy: -8.593 tors. eta vs tors. theta energy: -21.866 Dist. restrs. and SS energy: 0.303 (S_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: 357 Temperature: 1.150000 Total energy: -169.188484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.188484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.188484 (E_RNA) where: Base-Base interactions energy: -91.364 where: short stacking energy: -54.424 Base-Backbone interact. energy: 0.074 local terms energy: -77.898660 where: bonds (distance) C4'-P energy: -19.183 bonds (distance) P-C4' energy: -18.888 flat angles C4'-P-C4' energy: -16.450 flat angles P-C4'-P energy: -10.616 tors. eta vs tors. theta energy: -12.763 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -170.708036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.708036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.808782 (E_RNA) where: Base-Base interactions energy: -91.718 where: short stacking energy: -55.732 Base-Backbone interact. energy: 0.248 local terms energy: -79.338965 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -21.023 flat angles C4'-P-C4' energy: -14.073 flat angles P-C4'-P energy: -11.822 tors. eta vs tors. theta energy: -9.681 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: 8, replica: 4 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -151.878533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.878533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.878816 (E_RNA) where: Base-Base interactions energy: -74.503 where: short stacking energy: -35.424 Base-Backbone interact. energy: -0.584 local terms energy: -76.792122 where: bonds (distance) C4'-P energy: -17.228 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -19.278 flat angles P-C4'-P energy: -12.894 tors. eta vs tors. theta energy: -4.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -139.630255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.630255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.630255 (E_RNA) where: Base-Base interactions energy: -69.862 where: short stacking energy: -28.884 Base-Backbone interact. energy: 1.412 local terms energy: -71.180379 where: bonds (distance) C4'-P energy: -21.327 bonds (distance) P-C4' energy: -21.580 flat angles C4'-P-C4' energy: -21.431 flat angles P-C4'-P energy: -7.230 tors. eta vs tors. theta energy: 0.388 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: 10, replica: 3 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -130.224606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.224606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.243256 (E_RNA) where: Base-Base interactions energy: -59.695 where: short stacking energy: -32.705 Base-Backbone interact. energy: 0.227 local terms energy: -70.775099 where: bonds (distance) C4'-P energy: -22.594 bonds (distance) P-C4' energy: -19.859 flat angles C4'-P-C4' energy: -12.329 flat angles P-C4'-P energy: -10.326 tors. eta vs tors. theta energy: -5.668 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: 5 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -236.727914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.727914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.727914 (E_RNA) where: Base-Base interactions energy: -124.783 where: short stacking energy: -81.258 Base-Backbone interact. energy: -0.035 local terms energy: -111.909722 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -21.384 flat angles C4'-P-C4' energy: -22.833 flat angles P-C4'-P energy: -15.343 tors. eta vs tors. theta energy: -30.558 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: 1 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -220.478888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.478888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.635395 (E_RNA) where: Base-Base interactions energy: -120.739 where: short stacking energy: -83.608 Base-Backbone interact. energy: -0.021 local terms energy: -99.875625 where: bonds (distance) C4'-P energy: -22.975 bonds (distance) P-C4' energy: -20.382 flat angles C4'-P-C4' energy: -19.394 flat angles P-C4'-P energy: -16.921 tors. eta vs tors. theta energy: -20.205 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: 10 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -220.174514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.174514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.260832 (E_RNA) where: Base-Base interactions energy: -127.863 where: short stacking energy: -85.076 Base-Backbone interact. energy: -1.485 local terms energy: -90.912526 where: bonds (distance) C4'-P energy: -18.950 bonds (distance) P-C4' energy: -19.034 flat angles C4'-P-C4' energy: -18.451 flat angles P-C4'-P energy: -13.086 tors. eta vs tors. theta energy: -21.392 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: 7 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -207.749100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.749100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.760559 (E_RNA) where: Base-Base interactions energy: -118.676 where: short stacking energy: -67.707 Base-Backbone interact. energy: -0.188 local terms energy: -88.897158 where: bonds (distance) C4'-P energy: -17.561 bonds (distance) P-C4' energy: -20.228 flat angles C4'-P-C4' energy: -20.920 flat angles P-C4'-P energy: -15.041 tors. eta vs tors. theta energy: -15.146 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: 6 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -181.528973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.528973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.537868 (E_RNA) where: Base-Base interactions energy: -101.488 where: short stacking energy: -59.776 Base-Backbone interact. energy: -0.030 local terms energy: -80.020172 where: bonds (distance) C4'-P energy: -24.407 bonds (distance) P-C4' energy: -13.558 flat angles C4'-P-C4' energy: -14.478 flat angles P-C4'-P energy: -15.275 tors. eta vs tors. theta energy: -12.302 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: 8 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -173.887250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.887250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.887250 (E_RNA) where: Base-Base interactions energy: -95.027 where: short stacking energy: -64.598 Base-Backbone interact. energy: -0.010 local terms energy: -78.850175 where: bonds (distance) C4'-P energy: -16.915 bonds (distance) P-C4' energy: -16.663 flat angles C4'-P-C4' energy: -20.768 flat angles P-C4'-P energy: -10.834 tors. eta vs tors. theta energy: -13.671 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: 4 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -164.116009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.116009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.116009 (E_RNA) where: Base-Base interactions energy: -84.272 where: short stacking energy: -56.760 Base-Backbone interact. energy: -0.319 local terms energy: -79.525443 where: bonds (distance) C4'-P energy: -12.403 bonds (distance) P-C4' energy: -16.827 flat angles C4'-P-C4' energy: -18.384 flat angles P-C4'-P energy: -17.028 tors. eta vs tors. theta energy: -14.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -157.694495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.694495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.893282 (E_RNA) where: Base-Base interactions energy: -84.877 where: short stacking energy: -45.575 Base-Backbone interact. energy: -0.174 local terms energy: -72.842972 where: bonds (distance) C4'-P energy: -23.972 bonds (distance) P-C4' energy: -18.569 flat angles C4'-P-C4' energy: -12.578 flat angles P-C4'-P energy: -10.928 tors. eta vs tors. theta energy: -6.796 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: 9, replica: 3 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -135.807682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.807682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.807682 (E_RNA) where: Base-Base interactions energy: -67.102 where: short stacking energy: -40.398 Base-Backbone interact. energy: -0.098 local terms energy: -68.607561 where: bonds (distance) C4'-P energy: -14.302 bonds (distance) P-C4' energy: -18.966 flat angles C4'-P-C4' energy: -18.510 flat angles P-C4'-P energy: -9.079 tors. eta vs tors. theta energy: -7.751 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: 9 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -137.856999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.856999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.861264 (E_RNA) where: Base-Base interactions energy: -67.588 where: short stacking energy: -40.935 Base-Backbone interact. energy: -0.920 local terms energy: -69.353921 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -20.383 flat angles C4'-P-C4' energy: -14.462 flat angles P-C4'-P energy: -8.332 tors. eta vs tors. theta energy: -3.284 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: 1, replica: 5 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -243.609552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.609552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.667634 (E_RNA) where: Base-Base interactions energy: -135.336 where: short stacking energy: -92.730 Base-Backbone interact. energy: -0.260 local terms energy: -108.071751 where: bonds (distance) C4'-P energy: -20.181 bonds (distance) P-C4' energy: -23.089 flat angles C4'-P-C4' energy: -22.937 flat angles P-C4'-P energy: -15.963 tors. eta vs tors. theta energy: -25.902 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: 10 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -221.148885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.148885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.148885 (E_RNA) where: Base-Base interactions energy: -120.831 where: short stacking energy: -75.291 Base-Backbone interact. energy: 1.373 local terms energy: -101.690293 where: bonds (distance) C4'-P energy: -20.699 bonds (distance) P-C4' energy: -21.349 flat angles C4'-P-C4' energy: -21.862 flat angles P-C4'-P energy: -15.688 tors. eta vs tors. theta energy: -22.093 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: 3, replica: 1 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -204.485214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.485214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.485214 (E_RNA) where: Base-Base interactions energy: -112.507 where: short stacking energy: -78.290 Base-Backbone interact. energy: -0.078 local terms energy: -91.900495 where: bonds (distance) C4'-P energy: -17.763 bonds (distance) P-C4' energy: -21.877 flat angles C4'-P-C4' energy: -20.815 flat angles P-C4'-P energy: -14.653 tors. eta vs tors. theta energy: -16.792 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -191.992576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.992576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.035002 (E_RNA) where: Base-Base interactions energy: -107.241 where: short stacking energy: -62.033 Base-Backbone interact. energy: -0.258 local terms energy: -84.535718 where: bonds (distance) C4'-P energy: -19.159 bonds (distance) P-C4' energy: -23.072 flat angles C4'-P-C4' energy: -17.774 flat angles P-C4'-P energy: -8.929 tors. eta vs tors. theta energy: -15.602 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: 6 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -184.104074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.104074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.120506 (E_RNA) where: Base-Base interactions energy: -105.821 where: short stacking energy: -65.205 Base-Backbone interact. energy: -0.487 local terms energy: -77.812273 where: bonds (distance) C4'-P energy: -14.784 bonds (distance) P-C4' energy: -17.574 flat angles C4'-P-C4' energy: -15.714 flat angles P-C4'-P energy: -12.127 tors. eta vs tors. theta energy: -17.613 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: 4 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -174.894060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.894060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.894060 (E_RNA) where: Base-Base interactions energy: -95.777 where: short stacking energy: -65.472 Base-Backbone interact. energy: -0.245 local terms energy: -78.871945 where: bonds (distance) C4'-P energy: -20.922 bonds (distance) P-C4' energy: -17.432 flat angles C4'-P-C4' energy: -17.545 flat angles P-C4'-P energy: -8.282 tors. eta vs tors. theta energy: -14.692 Dist. restrs. and SS energy: 0.000 (S_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: 359 Temperature: 1.200000 Total energy: -155.763338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.763338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.763338 (E_RNA) where: Base-Base interactions energy: -87.533 where: short stacking energy: -57.291 Base-Backbone interact. energy: -0.388 local terms energy: -67.842471 where: bonds (distance) C4'-P energy: -14.924 bonds (distance) P-C4' energy: -21.827 flat angles C4'-P-C4' energy: -16.429 flat angles P-C4'-P energy: -9.505 tors. eta vs tors. theta energy: -5.158 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: 8, replica: 3 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -152.046177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.046177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.046177 (E_RNA) where: Base-Base interactions energy: -69.328 where: short stacking energy: -37.177 Base-Backbone interact. energy: -0.718 local terms energy: -82.000461 where: bonds (distance) C4'-P energy: -20.615 bonds (distance) P-C4' energy: -19.754 flat angles C4'-P-C4' energy: -19.429 flat angles P-C4'-P energy: -16.359 tors. eta vs tors. theta energy: -5.844 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: 9, replica: 2 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -136.102225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.102225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.147750 (E_RNA) where: Base-Base interactions energy: -75.132 where: short stacking energy: -48.285 Base-Backbone interact. energy: -0.404 local terms energy: -60.611388 where: bonds (distance) C4'-P energy: -17.486 bonds (distance) P-C4' energy: -15.091 flat angles C4'-P-C4' energy: -10.894 flat angles P-C4'-P energy: -14.344 tors. eta vs tors. theta energy: -2.795 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: 9 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -136.847210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.847210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.847210 (E_RNA) where: Base-Base interactions energy: -64.258 where: short stacking energy: -36.299 Base-Backbone interact. energy: -0.366 local terms energy: -72.222721 where: bonds (distance) C4'-P energy: -14.986 bonds (distance) P-C4' energy: -14.210 flat angles C4'-P-C4' energy: -22.126 flat angles P-C4'-P energy: -14.024 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: 1, replica: 5 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -224.692402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.692402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.692402 (E_RNA) where: Base-Base interactions energy: -133.016 where: short stacking energy: -86.782 Base-Backbone interact. energy: -0.025 local terms energy: -91.652049 where: bonds (distance) C4'-P energy: -17.419 bonds (distance) P-C4' energy: -20.909 flat angles C4'-P-C4' energy: -17.910 flat angles P-C4'-P energy: -13.351 tors. eta vs tors. theta energy: -22.063 Dist. restrs. and SS energy: -0.000 (S_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: 360 Temperature: 0.950000 Total energy: -217.925460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.925460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.925460 (E_RNA) where: Base-Base interactions energy: -120.754 where: short stacking energy: -73.740 Base-Backbone interact. energy: 0.262 local terms energy: -97.433442 where: bonds (distance) C4'-P energy: -20.934 bonds (distance) P-C4' energy: -21.775 flat angles C4'-P-C4' energy: -19.019 flat angles P-C4'-P energy: -16.081 tors. eta vs tors. theta energy: -19.625 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: 3, replica: 7 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -204.607068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.607068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.709820 (E_RNA) where: Base-Base interactions energy: -110.067 where: short stacking energy: -66.852 Base-Backbone interact. energy: -0.079 local terms energy: -94.564073 where: bonds (distance) C4'-P energy: -24.018 bonds (distance) P-C4' energy: -20.756 flat angles C4'-P-C4' energy: -21.444 flat angles P-C4'-P energy: -11.983 tors. eta vs tors. theta energy: -16.363 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: 4, replica: 1 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -201.714906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.714906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.739981 (E_RNA) where: Base-Base interactions energy: -110.315 where: short stacking energy: -74.936 Base-Backbone interact. energy: -0.366 local terms energy: -91.059815 where: bonds (distance) C4'-P energy: -18.501 bonds (distance) P-C4' energy: -20.556 flat angles C4'-P-C4' energy: -21.159 flat angles P-C4'-P energy: -12.436 tors. eta vs tors. theta energy: -18.408 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: 4 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -168.995195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.995195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.048878 (E_RNA) where: Base-Base interactions energy: -96.315 where: short stacking energy: -54.837 Base-Backbone interact. energy: -0.109 local terms energy: -72.625144 where: bonds (distance) C4'-P energy: -14.843 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -18.323 flat angles P-C4'-P energy: -9.998 tors. eta vs tors. theta energy: -7.727 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: 6, replica: 6 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -176.473518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.473518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.618795 (E_RNA) where: Base-Base interactions energy: -93.646 where: short stacking energy: -50.720 Base-Backbone interact. energy: -0.106 local terms energy: -82.866684 where: bonds (distance) C4'-P energy: -23.791 bonds (distance) P-C4' energy: -15.947 flat angles C4'-P-C4' energy: -16.707 flat angles P-C4'-P energy: -14.564 tors. eta vs tors. theta energy: -11.857 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: 7, replica: 3 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -144.958844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.958844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.958844 (E_RNA) where: Base-Base interactions energy: -74.472 where: short stacking energy: -43.389 Base-Backbone interact. energy: -0.160 local terms energy: -70.326783 where: bonds (distance) C4'-P energy: -11.304 bonds (distance) P-C4' energy: -21.243 flat angles C4'-P-C4' energy: -19.677 flat angles P-C4'-P energy: -11.355 tors. eta vs tors. theta energy: -6.749 Dist. restrs. and SS energy: 0.000 (S_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: 360 Temperature: 1.250000 Total energy: -154.691433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.691433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.698236 (E_RNA) where: Base-Base interactions energy: -75.553 where: short stacking energy: -43.745 Base-Backbone interact. energy: -0.308 local terms energy: -78.837036 where: bonds (distance) C4'-P energy: -15.104 bonds (distance) P-C4' energy: -23.451 flat angles C4'-P-C4' energy: -17.143 flat angles P-C4'-P energy: -14.165 tors. eta vs tors. theta energy: -8.974 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: 360 Temperature: 1.300000 Total energy: -140.351951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.351951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.595911 (E_RNA) where: Base-Base interactions energy: -60.874 where: short stacking energy: -36.112 Base-Backbone interact. energy: -0.428 local terms energy: -79.294588 where: bonds (distance) C4'-P energy: -15.211 bonds (distance) P-C4' energy: -21.741 flat angles C4'-P-C4' energy: -20.545 flat angles P-C4'-P energy: -11.977 tors. eta vs tors. theta energy: -9.819 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: 10, replica: 9 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -134.305076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.305076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.351532 (E_RNA) where: Base-Base interactions energy: -58.417 where: short stacking energy: -33.461 Base-Backbone interact. energy: -0.054 local terms energy: -75.880593 where: bonds (distance) C4'-P energy: -20.330 bonds (distance) P-C4' energy: -20.729 flat angles C4'-P-C4' energy: -16.895 flat angles P-C4'-P energy: -8.498 tors. eta vs tors. theta energy: -9.429 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: 5 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -233.414253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.414253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.507126 (E_RNA) where: Base-Base interactions energy: -128.348 where: short stacking energy: -91.390 Base-Backbone interact. energy: -0.160 local terms energy: -104.999247 where: bonds (distance) C4'-P energy: -23.658 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -18.796 flat angles P-C4'-P energy: -12.742 tors. eta vs tors. theta energy: -25.199 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: 10 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -216.719519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.719519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.719519 (E_RNA) where: Base-Base interactions energy: -118.640 where: short stacking energy: -80.775 Base-Backbone interact. energy: -0.433 local terms energy: -97.646634 where: bonds (distance) C4'-P energy: -21.274 bonds (distance) P-C4' energy: -21.906 flat angles C4'-P-C4' energy: -19.993 flat angles P-C4'-P energy: -14.720 tors. eta vs tors. theta energy: -19.753 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: 3, replica: 7 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -221.518576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.518576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.518576 (E_RNA) where: Base-Base interactions energy: -128.879 where: short stacking energy: -78.856 Base-Backbone interact. energy: 0.054 local terms energy: -92.693656 where: bonds (distance) C4'-P energy: -18.165 bonds (distance) P-C4' energy: -20.355 flat angles C4'-P-C4' energy: -20.133 flat angles P-C4'-P energy: -15.779 tors. eta vs tors. theta energy: -18.262 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: 4 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -202.194567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.194567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.254938 (E_RNA) where: Base-Base interactions energy: -117.044 where: short stacking energy: -71.820 Base-Backbone interact. energy: -0.382 local terms energy: -84.828594 where: bonds (distance) C4'-P energy: -14.944 bonds (distance) P-C4' energy: -18.711 flat angles C4'-P-C4' energy: -21.089 flat angles P-C4'-P energy: -13.279 tors. eta vs tors. theta energy: -16.807 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: 1 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -176.931797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.931797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.964539 (E_RNA) where: Base-Base interactions energy: -88.571 where: short stacking energy: -62.422 Base-Backbone interact. energy: -0.126 local terms energy: -88.267164 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -21.611 flat angles C4'-P-C4' energy: -19.756 flat angles P-C4'-P energy: -8.430 tors. eta vs tors. theta energy: -15.661 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: 6 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -177.682874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.682874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.730928 (E_RNA) where: Base-Base interactions energy: -95.465 where: short stacking energy: -62.933 Base-Backbone interact. energy: -0.263 local terms energy: -82.003021 where: bonds (distance) C4'-P energy: -20.215 bonds (distance) P-C4' energy: -17.409 flat angles C4'-P-C4' energy: -21.972 flat angles P-C4'-P energy: -8.183 tors. eta vs tors. theta energy: -14.225 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: 7, replica: 3 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -169.444947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.444947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.488913 (E_RNA) where: Base-Base interactions energy: -92.172 where: short stacking energy: -56.010 Base-Backbone interact. energy: -0.132 local terms energy: -77.184660 where: bonds (distance) C4'-P energy: -16.549 bonds (distance) P-C4' energy: -18.252 flat angles C4'-P-C4' energy: -14.315 flat angles P-C4'-P energy: -9.560 tors. eta vs tors. theta energy: -18.508 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: 361 Temperature: 1.250000 Total energy: -147.713393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.713393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.965790 (E_RNA) where: Base-Base interactions energy: -79.800 where: short stacking energy: -49.205 Base-Backbone interact. energy: -0.478 local terms energy: -67.686885 where: bonds (distance) C4'-P energy: -14.790 bonds (distance) P-C4' energy: -17.928 flat angles C4'-P-C4' energy: -18.484 flat angles P-C4'-P energy: -9.416 tors. eta vs tors. theta energy: -7.068 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: 9, replica: 2 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -142.812757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.812757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.813594 (E_RNA) where: Base-Base interactions energy: -73.869 where: short stacking energy: -38.419 Base-Backbone interact. energy: 0.632 local terms energy: -69.576759 where: bonds (distance) C4'-P energy: -21.352 bonds (distance) P-C4' energy: -15.987 flat angles C4'-P-C4' energy: -8.740 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: -6.298 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: 9 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -137.895930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.895930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.906218 (E_RNA) where: Base-Base interactions energy: -72.402 where: short stacking energy: -40.614 Base-Backbone interact. energy: 0.332 local terms energy: -65.836092 where: bonds (distance) C4'-P energy: -18.011 bonds (distance) P-C4' energy: -13.405 flat angles C4'-P-C4' energy: -14.010 flat angles P-C4'-P energy: -14.552 tors. eta vs tors. theta energy: -5.858 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: 5 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -230.828187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.828187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.920548 (E_RNA) where: Base-Base interactions energy: -130.168 where: short stacking energy: -80.073 Base-Backbone interact. energy: -0.347 local terms energy: -100.404876 where: bonds (distance) C4'-P energy: -21.132 bonds (distance) P-C4' energy: -17.956 flat angles C4'-P-C4' energy: -22.574 flat angles P-C4'-P energy: -14.492 tors. eta vs tors. theta energy: -24.250 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: 10 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -215.971855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.971855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.028105 (E_RNA) where: Base-Base interactions energy: -122.561 where: short stacking energy: -74.452 Base-Backbone interact. energy: -0.191 local terms energy: -93.276054 where: bonds (distance) C4'-P energy: -19.547 bonds (distance) P-C4' energy: -18.123 flat angles C4'-P-C4' energy: -22.560 flat angles P-C4'-P energy: -15.119 tors. eta vs tors. theta energy: -17.927 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: 3, replica: 4 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -200.836401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.836401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.848795 (E_RNA) where: Base-Base interactions energy: -117.140 where: short stacking energy: -73.354 Base-Backbone interact. energy: 0.512 local terms energy: -84.219988 where: bonds (distance) C4'-P energy: -18.707 bonds (distance) P-C4' energy: -20.456 flat angles C4'-P-C4' energy: -17.974 flat angles P-C4'-P energy: -12.301 tors. eta vs tors. theta energy: -14.782 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: 7 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -203.694418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.694418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.694418 (E_RNA) where: Base-Base interactions energy: -105.930 where: short stacking energy: -62.653 Base-Backbone interact. energy: -0.192 local terms energy: -97.573037 where: bonds (distance) C4'-P energy: -22.478 bonds (distance) P-C4' energy: -17.968 flat angles C4'-P-C4' energy: -21.453 flat angles P-C4'-P energy: -15.672 tors. eta vs tors. theta energy: -20.002 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: 5, replica: 6 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -193.367971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.367971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.367971 (E_RNA) where: Base-Base interactions energy: -107.314 where: short stacking energy: -61.366 Base-Backbone interact. energy: -0.103 local terms energy: -85.951436 where: bonds (distance) C4'-P energy: -18.168 bonds (distance) P-C4' energy: -17.348 flat angles C4'-P-C4' energy: -20.230 flat angles P-C4'-P energy: -14.677 tors. eta vs tors. theta energy: -15.529 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: 1 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -166.446634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.446634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.446634 (E_RNA) where: Base-Base interactions energy: -98.811 where: short stacking energy: -59.596 Base-Backbone interact. energy: -0.210 local terms energy: -67.425392 where: bonds (distance) C4'-P energy: -17.423 bonds (distance) P-C4' energy: -20.272 flat angles C4'-P-C4' energy: -6.423 flat angles P-C4'-P energy: -12.656 tors. eta vs tors. theta energy: -10.651 Dist. restrs. and SS energy: -0.000 (S_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: -172.939090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.939090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.007382 (E_RNA) where: Base-Base interactions energy: -87.513 where: short stacking energy: -62.111 Base-Backbone interact. energy: -0.216 local terms energy: -85.277846 where: bonds (distance) C4'-P energy: -18.820 bonds (distance) P-C4' energy: -21.971 flat angles C4'-P-C4' energy: -19.742 flat angles P-C4'-P energy: -7.542 tors. eta vs tors. theta energy: -17.202 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: 362 Temperature: 1.250000 Total energy: -144.740711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.740711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.811907 (E_RNA) where: Base-Base interactions energy: -70.545 where: short stacking energy: -47.555 Base-Backbone interact. energy: -0.022 local terms energy: -74.245223 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -18.689 flat angles C4'-P-C4' energy: -14.428 flat angles P-C4'-P energy: -10.416 tors. eta vs tors. theta energy: -8.233 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: 9 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -146.872259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.872259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.104095 (E_RNA) where: Base-Base interactions energy: -68.767 where: short stacking energy: -40.615 Base-Backbone interact. energy: -0.164 local terms energy: -78.173929 where: bonds (distance) C4'-P energy: -19.953 bonds (distance) P-C4' energy: -19.672 flat angles C4'-P-C4' energy: -17.044 flat angles P-C4'-P energy: -11.937 tors. eta vs tors. theta energy: -9.568 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: 10, replica: 2 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -132.332084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.332084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.332084 (E_RNA) where: Base-Base interactions energy: -68.069 where: short stacking energy: -37.974 Base-Backbone interact. energy: -0.080 local terms energy: -64.183619 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -16.885 flat angles C4'-P-C4' energy: -17.389 flat angles P-C4'-P energy: -5.465 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: 1, replica: 5 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -214.351064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.351064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.351064 (E_RNA) where: Base-Base interactions energy: -121.532 where: short stacking energy: -75.363 Base-Backbone interact. energy: 2.692 local terms energy: -95.511051 where: bonds (distance) C4'-P energy: -18.865 bonds (distance) P-C4' energy: -22.208 flat angles C4'-P-C4' energy: -19.604 flat angles P-C4'-P energy: -17.653 tors. eta vs tors. theta energy: -17.180 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: 2, replica: 4 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -225.750597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.750597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.750597 (E_RNA) where: Base-Base interactions energy: -127.733 where: short stacking energy: -78.721 Base-Backbone interact. energy: -0.128 local terms energy: -97.889804 where: bonds (distance) C4'-P energy: -17.370 bonds (distance) P-C4' energy: -24.664 flat angles C4'-P-C4' energy: -20.585 flat angles P-C4'-P energy: -13.432 tors. eta vs tors. theta energy: -21.839 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: 3, replica: 10 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -217.331227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.331227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.331227 (E_RNA) where: Base-Base interactions energy: -123.740 where: short stacking energy: -77.562 Base-Backbone interact. energy: 0.152 local terms energy: -93.743112 where: bonds (distance) C4'-P energy: -16.923 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -22.016 flat angles P-C4'-P energy: -14.801 tors. eta vs tors. theta energy: -18.732 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: 4, replica: 6 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -198.590497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.590497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.743802 (E_RNA) where: Base-Base interactions energy: -116.381 where: short stacking energy: -70.709 Base-Backbone interact. energy: 1.716 local terms energy: -84.078392 where: bonds (distance) C4'-P energy: -20.389 bonds (distance) P-C4' energy: -20.673 flat angles C4'-P-C4' energy: -21.263 flat angles P-C4'-P energy: -7.111 tors. eta vs tors. theta energy: -14.642 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: 5, replica: 7 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -175.800531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.800531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.830627 (E_RNA) where: Base-Base interactions energy: -98.519 where: short stacking energy: -55.881 Base-Backbone interact. energy: -0.067 local terms energy: -77.244346 where: bonds (distance) C4'-P energy: -19.150 bonds (distance) P-C4' energy: -21.214 flat angles C4'-P-C4' energy: -16.066 flat angles P-C4'-P energy: -11.325 tors. eta vs tors. theta energy: -9.489 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: 8 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -172.504544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.504544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.618505 (E_RNA) where: Base-Base interactions energy: -76.285 where: short stacking energy: -51.030 Base-Backbone interact. energy: -0.235 local terms energy: -96.098618 where: bonds (distance) C4'-P energy: -22.197 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -22.474 flat angles P-C4'-P energy: -16.640 tors. eta vs tors. theta energy: -10.932 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: 7, replica: 1 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -155.069631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.069631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.078139 (E_RNA) where: Base-Base interactions energy: -83.730 where: short stacking energy: -43.937 Base-Backbone interact. energy: -0.078 local terms energy: -71.269832 where: bonds (distance) C4'-P energy: -14.770 bonds (distance) P-C4' energy: -19.215 flat angles C4'-P-C4' energy: -15.094 flat angles P-C4'-P energy: -15.515 tors. eta vs tors. theta energy: -6.675 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: 363 Temperature: 1.250000 Total energy: -163.489409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.489409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.489409 (E_RNA) where: Base-Base interactions energy: -83.562 where: short stacking energy: -47.849 Base-Backbone interact. energy: -0.438 local terms energy: -79.488448 where: bonds (distance) C4'-P energy: -17.045 bonds (distance) P-C4' energy: -19.186 flat angles C4'-P-C4' energy: -18.208 flat angles P-C4'-P energy: -12.331 tors. eta vs tors. theta energy: -12.719 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: 3 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -140.591701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.591701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.591701 (E_RNA) where: Base-Base interactions energy: -75.120 where: short stacking energy: -46.938 Base-Backbone interact. energy: -0.132 local terms energy: -65.339615 where: bonds (distance) C4'-P energy: -14.877 bonds (distance) P-C4' energy: -16.058 flat angles C4'-P-C4' energy: -16.724 flat angles P-C4'-P energy: -10.639 tors. eta vs tors. theta energy: -7.042 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: 10, replica: 2 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -155.609568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.609568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.728139 (E_RNA) where: Base-Base interactions energy: -80.826 where: short stacking energy: -50.376 Base-Backbone interact. energy: -0.200 local terms energy: -74.702316 where: bonds (distance) C4'-P energy: -19.916 bonds (distance) P-C4' energy: -20.031 flat angles C4'-P-C4' energy: -18.097 flat angles P-C4'-P energy: -11.641 tors. eta vs tors. theta energy: -5.017 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: 4 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -225.464179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.464179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.801674 (E_RNA) where: Base-Base interactions energy: -120.939 where: short stacking energy: -76.949 Base-Backbone interact. energy: -0.201 local terms energy: -104.661352 where: bonds (distance) C4'-P energy: -21.795 bonds (distance) P-C4' energy: -19.667 flat angles C4'-P-C4' energy: -21.028 flat angles P-C4'-P energy: -15.497 tors. eta vs tors. theta energy: -26.674 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: 2, replica: 5 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -201.449183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.449183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.449183 (E_RNA) where: Base-Base interactions energy: -101.987 where: short stacking energy: -68.828 Base-Backbone interact. energy: -0.195 local terms energy: -99.266833 where: bonds (distance) C4'-P energy: -18.606 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -22.284 flat angles P-C4'-P energy: -21.697 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: 3, replica: 6 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -207.447823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.447823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.458255 (E_RNA) where: Base-Base interactions energy: -115.170 where: short stacking energy: -73.012 Base-Backbone interact. energy: -0.039 local terms energy: -92.249192 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -19.872 flat angles C4'-P-C4' energy: -21.701 flat angles P-C4'-P energy: -9.548 tors. eta vs tors. theta energy: -19.982 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: 10 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -191.913627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.913627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.931370 (E_RNA) where: Base-Base interactions energy: -106.851 where: short stacking energy: -64.509 Base-Backbone interact. energy: 0.933 local terms energy: -86.013733 where: bonds (distance) C4'-P energy: -18.434 bonds (distance) P-C4' energy: -19.965 flat angles C4'-P-C4' energy: -21.302 flat angles P-C4'-P energy: -13.849 tors. eta vs tors. theta energy: -12.462 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: 7 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -198.616374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.616374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.740083 (E_RNA) where: Base-Base interactions energy: -110.056 where: short stacking energy: -68.915 Base-Backbone interact. energy: -0.771 local terms energy: -87.913372 where: bonds (distance) C4'-P energy: -18.057 bonds (distance) P-C4' energy: -22.996 flat angles C4'-P-C4' energy: -19.158 flat angles P-C4'-P energy: -10.818 tors. eta vs tors. theta energy: -16.884 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: 8 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -164.178492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.178492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.179894 (E_RNA) where: Base-Base interactions energy: -79.712 where: short stacking energy: -53.857 Base-Backbone interact. energy: -0.057 local terms energy: -84.411027 where: bonds (distance) C4'-P energy: -19.337 bonds (distance) P-C4' energy: -21.374 flat angles C4'-P-C4' energy: -24.288 flat angles P-C4'-P energy: -9.470 tors. eta vs tors. theta energy: -9.942 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: 364 Temperature: 1.200000 Total energy: -167.169730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.169730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.199044 (E_RNA) where: Base-Base interactions energy: -94.058 where: short stacking energy: -50.227 Base-Backbone interact. energy: -0.068 local terms energy: -73.073695 where: bonds (distance) C4'-P energy: -15.648 bonds (distance) P-C4' energy: -17.133 flat angles C4'-P-C4' energy: -18.353 flat angles P-C4'-P energy: -14.736 tors. eta vs tors. theta energy: -7.204 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: 364 Temperature: 1.250000 Total energy: -161.235941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.235941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.235941 (E_RNA) where: Base-Base interactions energy: -94.572 where: short stacking energy: -60.544 Base-Backbone interact. energy: 0.694 local terms energy: -67.358119 where: bonds (distance) C4'-P energy: -15.341 bonds (distance) P-C4' energy: -16.061 flat angles C4'-P-C4' energy: -13.609 flat angles P-C4'-P energy: -10.105 tors. eta vs tors. theta energy: -12.243 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -146.865134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.865134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.865134 (E_RNA) where: Base-Base interactions energy: -68.691 where: short stacking energy: -38.210 Base-Backbone interact. energy: -0.135 local terms energy: -78.039262 where: bonds (distance) C4'-P energy: -20.702 bonds (distance) P-C4' energy: -22.592 flat angles C4'-P-C4' energy: -15.239 flat angles P-C4'-P energy: -12.217 tors. eta vs tors. theta energy: -7.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -142.260483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.260483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.420749 (E_RNA) where: Base-Base interactions energy: -76.353 where: short stacking energy: -47.988 Base-Backbone interact. energy: -1.086 local terms energy: -64.982317 where: bonds (distance) C4'-P energy: -18.309 bonds (distance) P-C4' energy: -18.002 flat angles C4'-P-C4' energy: -19.910 flat angles P-C4'-P energy: -3.470 tors. eta vs tors. theta energy: -5.291 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: 1, replica: 4 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -235.823171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.823171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.832002 (E_RNA) where: Base-Base interactions energy: -138.504 where: short stacking energy: -93.584 Base-Backbone interact. energy: -0.085 local terms energy: -97.243296 where: bonds (distance) C4'-P energy: -15.747 bonds (distance) P-C4' energy: -20.683 flat angles C4'-P-C4' energy: -22.093 flat angles P-C4'-P energy: -14.939 tors. eta vs tors. theta energy: -23.782 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: 365 Temperature: 0.950000 Total energy: -224.984431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.984431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.081244 (E_RNA) where: Base-Base interactions energy: -128.907 where: short stacking energy: -87.374 Base-Backbone interact. energy: -0.046 local terms energy: -96.128297 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -19.163 flat angles P-C4'-P energy: -11.645 tors. eta vs tors. theta energy: -25.362 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: 3, replica: 5 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -198.625434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.625434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.625434 (E_RNA) where: Base-Base interactions energy: -105.731 where: short stacking energy: -75.676 Base-Backbone interact. energy: -0.092 local terms energy: -92.803182 where: bonds (distance) C4'-P energy: -18.456 bonds (distance) P-C4' energy: -22.213 flat angles C4'-P-C4' energy: -22.612 flat angles P-C4'-P energy: -14.955 tors. eta vs tors. theta energy: -14.568 Dist. restrs. and SS energy: -0.000 (S_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: 365 Temperature: 1.050000 Total energy: -194.285527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.285527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.377754 (E_RNA) where: Base-Base interactions energy: -110.543 where: short stacking energy: -64.477 Base-Backbone interact. energy: -0.136 local terms energy: -83.699120 where: bonds (distance) C4'-P energy: -19.191 bonds (distance) P-C4' energy: -14.569 flat angles C4'-P-C4' energy: -19.820 flat angles P-C4'-P energy: -9.730 tors. eta vs tors. theta energy: -20.389 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: 5, replica: 10 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -180.187093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.187093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.273573 (E_RNA) where: Base-Base interactions energy: -91.669 where: short stacking energy: -63.586 Base-Backbone interact. energy: -0.054 local terms energy: -88.551408 where: bonds (distance) C4'-P energy: -20.698 bonds (distance) P-C4' energy: -17.569 flat angles C4'-P-C4' energy: -21.915 flat angles P-C4'-P energy: -15.082 tors. eta vs tors. theta energy: -13.287 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: 6, replica: 1 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -180.512695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.512695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.576470 (E_RNA) where: Base-Base interactions energy: -93.029 where: short stacking energy: -61.858 Base-Backbone interact. energy: -0.065 local terms energy: -87.482439 where: bonds (distance) C4'-P energy: -15.433 bonds (distance) P-C4' energy: -23.441 flat angles C4'-P-C4' energy: -21.800 flat angles P-C4'-P energy: -11.720 tors. eta vs tors. theta energy: -15.089 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: 8 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -187.695775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.695775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.757935 (E_RNA) where: Base-Base interactions energy: -106.182 where: short stacking energy: -63.408 Base-Backbone interact. energy: -0.007 local terms energy: -81.569687 where: bonds (distance) C4'-P energy: -18.008 bonds (distance) P-C4' energy: -12.663 flat angles C4'-P-C4' energy: -20.779 flat angles P-C4'-P energy: -13.244 tors. eta vs tors. theta energy: -16.876 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: 3 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -152.906269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.906269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.906269 (E_RNA) where: Base-Base interactions energy: -87.765 where: short stacking energy: -45.687 Base-Backbone interact. energy: -0.329 local terms energy: -64.811878 where: bonds (distance) C4'-P energy: -17.814 bonds (distance) P-C4' energy: -13.241 flat angles C4'-P-C4' energy: -16.420 flat angles P-C4'-P energy: -15.331 tors. eta vs tors. theta energy: -2.006 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: 9, replica: 9 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -142.036878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.036878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.059214 (E_RNA) where: Base-Base interactions energy: -79.134 where: short stacking energy: -39.714 Base-Backbone interact. energy: -0.326 local terms energy: -62.599508 where: bonds (distance) C4'-P energy: -17.287 bonds (distance) P-C4' energy: -18.103 flat angles C4'-P-C4' energy: -11.367 flat angles P-C4'-P energy: -9.169 tors. eta vs tors. theta energy: -6.674 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: 365 Temperature: 1.350000 Total energy: -137.223556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.223556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.350731 (E_RNA) where: Base-Base interactions energy: -72.312 where: short stacking energy: -43.619 Base-Backbone interact. energy: -0.409 local terms energy: -64.629527 where: bonds (distance) C4'-P energy: -14.017 bonds (distance) P-C4' energy: -13.953 flat angles C4'-P-C4' energy: -16.441 flat angles P-C4'-P energy: -11.222 tors. eta vs tors. theta energy: -8.996 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: 1, replica: 6 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -234.807007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.807007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.813607 (E_RNA) where: Base-Base interactions energy: -132.266 where: short stacking energy: -86.003 Base-Backbone interact. energy: -0.094 local terms energy: -102.454373 where: bonds (distance) C4'-P energy: -18.475 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -21.019 flat angles P-C4'-P energy: -11.640 tors. eta vs tors. theta energy: -26.474 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: 366 Temperature: 0.950000 Total energy: -232.099315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.099315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.099315 (E_RNA) where: Base-Base interactions energy: -126.715 where: short stacking energy: -87.289 Base-Backbone interact. energy: -0.029 local terms energy: -105.355464 where: bonds (distance) C4'-P energy: -22.867 bonds (distance) P-C4' energy: -25.918 flat angles C4'-P-C4' energy: -19.931 flat angles P-C4'-P energy: -15.591 tors. eta vs tors. theta energy: -21.049 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: 3, replica: 7 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -213.721902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.721902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.746093 (E_RNA) where: Base-Base interactions energy: -114.111 where: short stacking energy: -71.296 Base-Backbone interact. energy: -0.181 local terms energy: -99.454324 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -21.669 flat angles C4'-P-C4' energy: -18.194 flat angles P-C4'-P energy: -18.718 tors. eta vs tors. theta energy: -17.559 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: 5 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -182.575855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.575855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.575855 (E_RNA) where: Base-Base interactions energy: -92.349 where: short stacking energy: -61.721 Base-Backbone interact. energy: -0.116 local terms energy: -90.111093 where: bonds (distance) C4'-P energy: -23.248 bonds (distance) P-C4' energy: -19.061 flat angles C4'-P-C4' energy: -20.275 flat angles P-C4'-P energy: -9.953 tors. eta vs tors. theta energy: -17.574 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: 5, replica: 1 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -203.661487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.661487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.666989 (E_RNA) where: Base-Base interactions energy: -105.357 where: short stacking energy: -67.997 Base-Backbone interact. energy: -0.091 local terms energy: -98.218056 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -20.342 flat angles P-C4'-P energy: -10.527 tors. eta vs tors. theta energy: -22.216 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: 10 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -159.686426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.686426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.714332 (E_RNA) where: Base-Base interactions energy: -86.738 where: short stacking energy: -55.433 Base-Backbone interact. energy: -0.339 local terms energy: -72.637823 where: bonds (distance) C4'-P energy: -17.523 bonds (distance) P-C4' energy: -21.697 flat angles C4'-P-C4' energy: -16.442 flat angles P-C4'-P energy: -9.518 tors. eta vs tors. theta energy: -7.457 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: 3 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -155.435746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.435746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.435746 (E_RNA) where: Base-Base interactions energy: -79.997 where: short stacking energy: -52.793 Base-Backbone interact. energy: -0.241 local terms energy: -75.197812 where: bonds (distance) C4'-P energy: -22.867 bonds (distance) P-C4' energy: -20.312 flat angles C4'-P-C4' energy: -15.439 flat angles P-C4'-P energy: -8.898 tors. eta vs tors. theta energy: -7.681 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: 8, replica: 8 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -166.271752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.271752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.271752 (E_RNA) where: Base-Base interactions energy: -93.622 where: short stacking energy: -52.905 Base-Backbone interact. energy: 0.614 local terms energy: -73.263461 where: bonds (distance) C4'-P energy: -18.012 bonds (distance) P-C4' energy: -21.141 flat angles C4'-P-C4' energy: -13.489 flat angles P-C4'-P energy: -11.961 tors. eta vs tors. theta energy: -8.661 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: 9, replica: 2 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -150.234258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.234258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.312413 (E_RNA) where: Base-Base interactions energy: -82.982 where: short stacking energy: -53.267 Base-Backbone interact. energy: -0.333 local terms energy: -66.997843 where: bonds (distance) C4'-P energy: -19.089 bonds (distance) P-C4' energy: -16.786 flat angles C4'-P-C4' energy: -11.517 flat angles P-C4'-P energy: -11.975 tors. eta vs tors. theta energy: -7.632 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: 10, replica: 9 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -142.178986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.178986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.178986 (E_RNA) where: Base-Base interactions energy: -71.822 where: short stacking energy: -47.081 Base-Backbone interact. energy: -0.132 local terms energy: -70.225140 where: bonds (distance) C4'-P energy: -8.531 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -18.236 flat angles P-C4'-P energy: -10.534 tors. eta vs tors. theta energy: -11.157 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: 6 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -231.303048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.303048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.311942 (E_RNA) where: Base-Base interactions energy: -122.680 where: short stacking energy: -83.729 Base-Backbone interact. energy: -0.188 local terms energy: -108.443909 where: bonds (distance) C4'-P energy: -21.615 bonds (distance) P-C4' energy: -22.129 flat angles C4'-P-C4' energy: -24.002 flat angles P-C4'-P energy: -16.853 tors. eta vs tors. theta energy: -23.846 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: 4 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -218.012291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.012291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.012291 (E_RNA) where: Base-Base interactions energy: -117.460 where: short stacking energy: -74.164 Base-Backbone interact. energy: -0.376 local terms energy: -100.176450 where: bonds (distance) C4'-P energy: -16.557 bonds (distance) P-C4' energy: -21.396 flat angles C4'-P-C4' energy: -24.449 flat angles P-C4'-P energy: -16.012 tors. eta vs tors. theta energy: -21.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -200.856349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.856349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.856349 (E_RNA) where: Base-Base interactions energy: -111.488 where: short stacking energy: -63.120 Base-Backbone interact. energy: -0.251 local terms energy: -89.117553 where: bonds (distance) C4'-P energy: -17.423 bonds (distance) P-C4' energy: -20.075 flat angles C4'-P-C4' energy: -22.201 flat angles P-C4'-P energy: -11.257 tors. eta vs tors. theta energy: -18.161 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: 4, replica: 1 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -207.705300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.705300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.709843 (E_RNA) where: Base-Base interactions energy: -115.943 where: short stacking energy: -76.354 Base-Backbone interact. energy: 0.276 local terms energy: -92.042887 where: bonds (distance) C4'-P energy: -21.816 bonds (distance) P-C4' energy: -20.348 flat angles C4'-P-C4' energy: -17.135 flat angles P-C4'-P energy: -14.463 tors. eta vs tors. theta energy: -18.281 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: 5 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -189.702233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.702233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.750252 (E_RNA) where: Base-Base interactions energy: -93.220 where: short stacking energy: -50.113 Base-Backbone interact. energy: -0.260 local terms energy: -96.270289 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -25.069 flat angles C4'-P-C4' energy: -21.941 flat angles P-C4'-P energy: -12.715 tors. eta vs tors. theta energy: -15.665 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: 10 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -157.694378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.694378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.758617 (E_RNA) where: Base-Base interactions energy: -86.854 where: short stacking energy: -54.220 Base-Backbone interact. energy: 1.245 local terms energy: -72.149489 where: bonds (distance) C4'-P energy: -16.021 bonds (distance) P-C4' energy: -17.936 flat angles C4'-P-C4' energy: -18.777 flat angles P-C4'-P energy: -14.913 tors. eta vs tors. theta energy: -4.503 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: 3 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -157.808996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.808996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.911677 (E_RNA) where: Base-Base interactions energy: -76.023 where: short stacking energy: -45.155 Base-Backbone interact. energy: 0.187 local terms energy: -82.074784 where: bonds (distance) C4'-P energy: -16.352 bonds (distance) P-C4' energy: -20.321 flat angles C4'-P-C4' energy: -18.400 flat angles P-C4'-P energy: -15.736 tors. eta vs tors. theta energy: -11.266 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: 2 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -147.347595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.347595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.378324 (E_RNA) where: Base-Base interactions energy: -71.467 where: short stacking energy: -38.727 Base-Backbone interact. energy: 1.013 local terms energy: -76.924603 where: bonds (distance) C4'-P energy: -19.237 bonds (distance) P-C4' energy: -21.115 flat angles C4'-P-C4' energy: -14.574 flat angles P-C4'-P energy: -15.159 tors. eta vs tors. theta energy: -6.841 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: 8 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -143.690054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.690054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.702016 (E_RNA) where: Base-Base interactions energy: -77.163 where: short stacking energy: -49.426 Base-Backbone interact. energy: -0.150 local terms energy: -66.388264 where: bonds (distance) C4'-P energy: -20.868 bonds (distance) P-C4' energy: -13.092 flat angles C4'-P-C4' energy: -15.068 flat angles P-C4'-P energy: -4.343 tors. eta vs tors. theta energy: -13.018 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: 9 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -139.182509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.182509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.193646 (E_RNA) where: Base-Base interactions energy: -78.028 where: short stacking energy: -36.924 Base-Backbone interact. energy: 0.041 local terms energy: -61.207007 where: bonds (distance) C4'-P energy: -19.187 bonds (distance) P-C4' energy: -22.007 flat angles C4'-P-C4' energy: -12.113 flat angles P-C4'-P energy: -9.135 tors. eta vs tors. theta energy: 1.236 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: 4 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -247.183165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.183165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.260792 (E_RNA) where: Base-Base interactions energy: -135.516 where: short stacking energy: -93.078 Base-Backbone interact. energy: 0.129 local terms energy: -111.873700 where: bonds (distance) C4'-P energy: -25.294 bonds (distance) P-C4' energy: -22.482 flat angles C4'-P-C4' energy: -24.858 flat angles P-C4'-P energy: -11.868 tors. eta vs tors. theta energy: -27.371 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: 6 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -238.945926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.945926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.979289 (E_RNA) where: Base-Base interactions energy: -132.637 where: short stacking energy: -86.043 Base-Backbone interact. energy: -0.027 local terms energy: -106.315496 where: bonds (distance) C4'-P energy: -16.591 bonds (distance) P-C4' energy: -24.794 flat angles C4'-P-C4' energy: -22.726 flat angles P-C4'-P energy: -16.399 tors. eta vs tors. theta energy: -25.805 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: 1 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -200.867591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.867591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.900982 (E_RNA) where: Base-Base interactions energy: -111.123 where: short stacking energy: -73.638 Base-Backbone interact. energy: -0.056 local terms energy: -89.722602 where: bonds (distance) C4'-P energy: -17.254 bonds (distance) P-C4' energy: -18.240 flat angles C4'-P-C4' energy: -21.961 flat angles P-C4'-P energy: -13.868 tors. eta vs tors. theta energy: -18.400 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: 368 Temperature: 1.050000 Total energy: -190.029551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.029551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.035881 (E_RNA) where: Base-Base interactions energy: -104.261 where: short stacking energy: -57.207 Base-Backbone interact. energy: -0.060 local terms energy: -85.714290 where: bonds (distance) C4'-P energy: -18.882 bonds (distance) P-C4' energy: -21.643 flat angles C4'-P-C4' energy: -22.837 flat angles P-C4'-P energy: -8.572 tors. eta vs tors. theta energy: -13.781 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: 10 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -160.859031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.859031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.860964 (E_RNA) where: Base-Base interactions energy: -77.606 where: short stacking energy: -52.233 Base-Backbone interact. energy: 1.814 local terms energy: -85.068766 where: bonds (distance) C4'-P energy: -19.639 bonds (distance) P-C4' energy: -21.217 flat angles C4'-P-C4' energy: -21.418 flat angles P-C4'-P energy: -14.314 tors. eta vs tors. theta energy: -8.481 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: 5 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -178.819929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.819929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.848607 (E_RNA) where: Base-Base interactions energy: -90.568 where: short stacking energy: -57.103 Base-Backbone interact. energy: 0.252 local terms energy: -88.532527 where: bonds (distance) C4'-P energy: -16.608 bonds (distance) P-C4' energy: -20.004 flat angles C4'-P-C4' energy: -18.164 flat angles P-C4'-P energy: -16.265 tors. eta vs tors. theta energy: -17.492 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: 2 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -168.267975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.267975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.342664 (E_RNA) where: Base-Base interactions energy: -92.192 where: short stacking energy: -61.494 Base-Backbone interact. energy: 2.696 local terms energy: -78.846883 where: bonds (distance) C4'-P energy: -22.163 bonds (distance) P-C4' energy: -18.330 flat angles C4'-P-C4' energy: -15.732 flat angles P-C4'-P energy: -10.396 tors. eta vs tors. theta energy: -12.226 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: 368 Temperature: 1.250000 Total energy: -156.411151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.411151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.431986 (E_RNA) where: Base-Base interactions energy: -88.931 where: short stacking energy: -45.968 Base-Backbone interact. energy: -0.399 local terms energy: -67.101214 where: bonds (distance) C4'-P energy: -20.495 bonds (distance) P-C4' energy: -16.015 flat angles C4'-P-C4' energy: -17.066 flat angles P-C4'-P energy: -0.413 tors. eta vs tors. theta energy: -13.112 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: 9 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -142.630511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.630511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.630511 (E_RNA) where: Base-Base interactions energy: -73.828 where: short stacking energy: -44.699 Base-Backbone interact. energy: -0.121 local terms energy: -68.681277 where: bonds (distance) C4'-P energy: -16.617 bonds (distance) P-C4' energy: -19.437 flat angles C4'-P-C4' energy: -22.463 flat angles P-C4'-P energy: -8.022 tors. eta vs tors. theta energy: -2.142 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: 10, replica: 8 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -142.817975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.817975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.821039 (E_RNA) where: Base-Base interactions energy: -66.066 where: short stacking energy: -43.114 Base-Backbone interact. energy: -0.225 local terms energy: -76.530387 where: bonds (distance) C4'-P energy: -20.102 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -14.886 flat angles P-C4'-P energy: -16.039 tors. eta vs tors. theta energy: -1.941 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: 369 Temperature: 0.900000 Total energy: -244.812137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.812137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.812137 (E_RNA) where: Base-Base interactions energy: -136.851 where: short stacking energy: -94.463 Base-Backbone interact. energy: -0.041 local terms energy: -107.919883 where: bonds (distance) C4'-P energy: -21.004 bonds (distance) P-C4' energy: -21.029 flat angles C4'-P-C4' energy: -24.824 flat angles P-C4'-P energy: -13.794 tors. eta vs tors. theta energy: -27.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -217.166764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.166764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.407144 (E_RNA) where: Base-Base interactions energy: -114.365 where: short stacking energy: -80.507 Base-Backbone interact. energy: -0.003 local terms energy: -103.039112 where: bonds (distance) C4'-P energy: -21.162 bonds (distance) P-C4' energy: -20.373 flat angles C4'-P-C4' energy: -22.927 flat angles P-C4'-P energy: -14.050 tors. eta vs tors. theta energy: -24.527 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: 3, replica: 6 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -212.024295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.024295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.033751 (E_RNA) where: Base-Base interactions energy: -118.729 where: short stacking energy: -85.154 Base-Backbone interact. energy: -0.072 local terms energy: -93.233001 where: bonds (distance) C4'-P energy: -15.338 bonds (distance) P-C4' energy: -22.392 flat angles C4'-P-C4' energy: -22.235 flat angles P-C4'-P energy: -13.772 tors. eta vs tors. theta energy: -19.496 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: 10 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -185.384463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.384463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.565358 (E_RNA) where: Base-Base interactions energy: -94.068 where: short stacking energy: -63.492 Base-Backbone interact. energy: -0.708 local terms energy: -90.789249 where: bonds (distance) C4'-P energy: -16.712 bonds (distance) P-C4' energy: -22.787 flat angles C4'-P-C4' energy: -23.630 flat angles P-C4'-P energy: -16.513 tors. eta vs tors. theta energy: -11.148 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: 5, replica: 7 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -173.378091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.378091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.379368 (E_RNA) where: Base-Base interactions energy: -93.764 where: short stacking energy: -49.209 Base-Backbone interact. energy: -0.310 local terms energy: -79.305249 where: bonds (distance) C4'-P energy: -17.266 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -18.217 flat angles P-C4'-P energy: -14.283 tors. eta vs tors. theta energy: -9.178 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: 2 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -166.218978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.218978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.218978 (E_RNA) where: Base-Base interactions energy: -89.079 where: short stacking energy: -49.826 Base-Backbone interact. energy: -0.494 local terms energy: -76.646087 where: bonds (distance) C4'-P energy: -20.495 bonds (distance) P-C4' energy: -22.777 flat angles C4'-P-C4' energy: -19.757 flat angles P-C4'-P energy: -6.808 tors. eta vs tors. theta energy: -6.808 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: 5 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -157.273108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.273108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.273108 (E_RNA) where: Base-Base interactions energy: -89.576 where: short stacking energy: -54.827 Base-Backbone interact. energy: 0.464 local terms energy: -68.160879 where: bonds (distance) C4'-P energy: -16.870 bonds (distance) P-C4' energy: -19.644 flat angles C4'-P-C4' energy: -17.517 flat angles P-C4'-P energy: -5.081 tors. eta vs tors. theta energy: -9.048 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: 8, replica: 3 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -169.843867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.843867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.045466 (E_RNA) where: Base-Base interactions energy: -100.463 where: short stacking energy: -60.508 Base-Backbone interact. energy: 1.905 local terms energy: -71.487578 where: bonds (distance) C4'-P energy: -13.797 bonds (distance) P-C4' energy: -14.458 flat angles C4'-P-C4' energy: -20.518 flat angles P-C4'-P energy: -7.145 tors. eta vs tors. theta energy: -15.569 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: 9, replica: 9 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -142.045321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.045321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.173809 (E_RNA) where: Base-Base interactions energy: -75.592 where: short stacking energy: -46.604 Base-Backbone interact. energy: -0.417 local terms energy: -66.164941 where: bonds (distance) C4'-P energy: -16.470 bonds (distance) P-C4' energy: -20.639 flat angles C4'-P-C4' energy: -8.912 flat angles P-C4'-P energy: -13.276 tors. eta vs tors. theta energy: -6.867 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: 8 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -162.555698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.555698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.574718 (E_RNA) where: Base-Base interactions energy: -78.189 where: short stacking energy: -44.329 Base-Backbone interact. energy: -0.067 local terms energy: -84.318854 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -23.806 flat angles C4'-P-C4' energy: -16.678 flat angles P-C4'-P energy: -9.953 tors. eta vs tors. theta energy: -10.492 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: 4 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -233.461580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.461580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.935981 (E_RNA) where: Base-Base interactions energy: -126.709 where: short stacking energy: -84.044 Base-Backbone interact. energy: 0.524 local terms energy: -107.750461 where: bonds (distance) C4'-P energy: -18.926 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -23.106 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -22.806 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: 2, replica: 1 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -220.706247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.706247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.722982 (E_RNA) where: Base-Base interactions energy: -120.474 where: short stacking energy: -82.499 Base-Backbone interact. energy: -0.002 local terms energy: -100.246447 where: bonds (distance) C4'-P energy: -22.002 bonds (distance) P-C4' energy: -22.362 flat angles C4'-P-C4' energy: -18.423 flat angles P-C4'-P energy: -14.797 tors. eta vs tors. theta energy: -22.662 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: 6 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -223.162377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.162377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.163399 (E_RNA) where: Base-Base interactions energy: -121.988 where: short stacking energy: -80.594 Base-Backbone interact. energy: -0.097 local terms energy: -101.078527 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -20.948 flat angles C4'-P-C4' energy: -20.537 flat angles P-C4'-P energy: -15.252 tors. eta vs tors. theta energy: -23.428 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: 10 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -185.643443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.643443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.643443 (E_RNA) where: Base-Base interactions energy: -93.484 where: short stacking energy: -62.915 Base-Backbone interact. energy: -0.246 local terms energy: -91.913569 where: bonds (distance) C4'-P energy: -19.490 bonds (distance) P-C4' energy: -20.137 flat angles C4'-P-C4' energy: -20.461 flat angles P-C4'-P energy: -13.357 tors. eta vs tors. theta energy: -18.468 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: 5, replica: 7 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -174.783374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.783374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.783374 (E_RNA) where: Base-Base interactions energy: -96.377 where: short stacking energy: -59.869 Base-Backbone interact. energy: 0.112 local terms energy: -78.518073 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -9.987 flat angles P-C4'-P energy: -9.756 tors. eta vs tors. theta energy: -14.103 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: 6, replica: 2 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -175.234543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.234543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.241009 (E_RNA) where: Base-Base interactions energy: -84.007 where: short stacking energy: -45.558 Base-Backbone interact. energy: -0.235 local terms energy: -90.998729 where: bonds (distance) C4'-P energy: -24.920 bonds (distance) P-C4' energy: -22.001 flat angles C4'-P-C4' energy: -18.085 flat angles P-C4'-P energy: -17.460 tors. eta vs tors. theta energy: -8.532 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: 3 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -163.262708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.262708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.269720 (E_RNA) where: Base-Base interactions energy: -88.119 where: short stacking energy: -39.705 Base-Backbone interact. energy: -0.518 local terms energy: -74.632629 where: bonds (distance) C4'-P energy: -20.213 bonds (distance) P-C4' energy: -22.111 flat angles C4'-P-C4' energy: -14.558 flat angles P-C4'-P energy: -12.462 tors. eta vs tors. theta energy: -5.288 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: 5 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -154.399583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.399583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.481723 (E_RNA) where: Base-Base interactions energy: -83.148 where: short stacking energy: -49.137 Base-Backbone interact. energy: -0.175 local terms energy: -71.158986 where: bonds (distance) C4'-P energy: -21.280 bonds (distance) P-C4' energy: -15.549 flat angles C4'-P-C4' energy: -11.086 flat angles P-C4'-P energy: -8.074 tors. eta vs tors. theta energy: -15.171 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: 8 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -152.440836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.440836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.460700 (E_RNA) where: Base-Base interactions energy: -85.362 where: short stacking energy: -45.109 Base-Backbone interact. energy: -0.291 local terms energy: -66.807853 where: bonds (distance) C4'-P energy: -18.164 bonds (distance) P-C4' energy: -12.418 flat angles C4'-P-C4' energy: -12.995 flat angles P-C4'-P energy: -13.984 tors. eta vs tors. theta energy: -9.247 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: 9 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -138.672177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.672177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.684156 (E_RNA) where: Base-Base interactions energy: -75.106 where: short stacking energy: -45.929 Base-Backbone interact. energy: 0.151 local terms energy: -63.728972 where: bonds (distance) C4'-P energy: -11.371 bonds (distance) P-C4' energy: -21.693 flat angles C4'-P-C4' energy: -16.592 flat angles P-C4'-P energy: -8.593 tors. eta vs tors. theta energy: -5.481 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: 371 Temperature: 0.900000 Total energy: -233.574409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.574409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.574409 (E_RNA) where: Base-Base interactions energy: -138.807 where: short stacking energy: -95.696 Base-Backbone interact. energy: -0.121 local terms energy: -94.646672 where: bonds (distance) C4'-P energy: -18.334 bonds (distance) P-C4' energy: -13.686 flat angles C4'-P-C4' energy: -22.327 flat angles P-C4'-P energy: -14.257 tors. eta vs tors. theta energy: -26.043 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: 2, replica: 1 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -213.473151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.473151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.480589 (E_RNA) where: Base-Base interactions energy: -119.428 where: short stacking energy: -72.331 Base-Backbone interact. energy: -0.114 local terms energy: -93.938792 where: bonds (distance) C4'-P energy: -18.255 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -20.897 flat angles P-C4'-P energy: -15.961 tors. eta vs tors. theta energy: -19.070 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: 371 Temperature: 1.000000 Total energy: -227.212583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.212583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.245543 (E_RNA) where: Base-Base interactions energy: -125.846 where: short stacking energy: -78.951 Base-Backbone interact. energy: -0.269 local terms energy: -101.130235 where: bonds (distance) C4'-P energy: -20.885 bonds (distance) P-C4' energy: -23.123 flat angles C4'-P-C4' energy: -21.398 flat angles P-C4'-P energy: -13.998 tors. eta vs tors. theta energy: -21.727 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: 10 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -179.836636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.836636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.836636 (E_RNA) where: Base-Base interactions energy: -86.834 where: short stacking energy: -56.580 Base-Backbone interact. energy: -0.515 local terms energy: -92.487558 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -20.218 flat angles C4'-P-C4' energy: -20.801 flat angles P-C4'-P energy: -12.677 tors. eta vs tors. theta energy: -18.212 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: 5, replica: 7 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -186.443897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.443897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.443897 (E_RNA) where: Base-Base interactions energy: -106.689 where: short stacking energy: -75.888 Base-Backbone interact. energy: -0.137 local terms energy: -79.618219 where: bonds (distance) C4'-P energy: -11.422 bonds (distance) P-C4' energy: -18.905 flat angles C4'-P-C4' energy: -15.394 flat angles P-C4'-P energy: -12.719 tors. eta vs tors. theta energy: -21.178 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -174.330301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.330301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.330301 (E_RNA) where: Base-Base interactions energy: -89.230 where: short stacking energy: -58.829 Base-Backbone interact. energy: -0.119 local terms energy: -84.980532 where: bonds (distance) C4'-P energy: -21.518 bonds (distance) P-C4' energy: -20.536 flat angles C4'-P-C4' energy: -16.779 flat angles P-C4'-P energy: -13.709 tors. eta vs tors. theta energy: -12.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -175.460295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.460295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.660746 (E_RNA) where: Base-Base interactions energy: -99.422 where: short stacking energy: -62.130 Base-Backbone interact. energy: -0.364 local terms energy: -75.875505 where: bonds (distance) C4'-P energy: -17.548 bonds (distance) P-C4' energy: -18.110 flat angles C4'-P-C4' energy: -13.720 flat angles P-C4'-P energy: -10.768 tors. eta vs tors. theta energy: -15.729 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: 8, replica: 8 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -148.637811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.637811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.641386 (E_RNA) where: Base-Base interactions energy: -77.682 where: short stacking energy: -48.200 Base-Backbone interact. energy: 0.487 local terms energy: -71.445989 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -21.014 flat angles C4'-P-C4' energy: -14.413 flat angles P-C4'-P energy: -9.286 tors. eta vs tors. theta energy: -5.658 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: 5 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -140.551158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.551158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.613156 (E_RNA) where: Base-Base interactions energy: -66.685 where: short stacking energy: -37.051 Base-Backbone interact. energy: -1.975 local terms energy: -71.953311 where: bonds (distance) C4'-P energy: -18.372 bonds (distance) P-C4' energy: -23.431 flat angles C4'-P-C4' energy: -15.395 flat angles P-C4'-P energy: -13.311 tors. eta vs tors. theta energy: -1.445 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: 9 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -137.511541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.511541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.511541 (E_RNA) where: Base-Base interactions energy: -65.560 where: short stacking energy: -38.623 Base-Backbone interact. energy: -0.227 local terms energy: -71.724253 where: bonds (distance) C4'-P energy: -16.543 bonds (distance) P-C4' energy: -18.549 flat angles C4'-P-C4' energy: -18.865 flat angles P-C4'-P energy: -15.302 tors. eta vs tors. theta energy: -2.466 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: 1, replica: 4 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -236.746809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.746809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.746809 (E_RNA) where: Base-Base interactions energy: -130.584 where: short stacking energy: -84.912 Base-Backbone interact. energy: -0.296 local terms energy: -105.866747 where: bonds (distance) C4'-P energy: -23.919 bonds (distance) P-C4' energy: -23.572 flat angles C4'-P-C4' energy: -18.936 flat angles P-C4'-P energy: -15.661 tors. eta vs tors. theta energy: -23.780 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: 2, replica: 1 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -224.034843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.034843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.034843 (E_RNA) where: Base-Base interactions energy: -125.253 where: short stacking energy: -77.544 Base-Backbone interact. energy: 0.413 local terms energy: -99.195555 where: bonds (distance) C4'-P energy: -16.757 bonds (distance) P-C4' energy: -23.449 flat angles C4'-P-C4' energy: -18.051 flat angles P-C4'-P energy: -17.055 tors. eta vs tors. theta energy: -23.884 Dist. restrs. and SS energy: -0.000 (S_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: 372 Temperature: 1.000000 Total energy: -201.997497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.997497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.997497 (E_RNA) where: Base-Base interactions energy: -108.909 where: short stacking energy: -65.218 Base-Backbone interact. energy: 0.071 local terms energy: -93.159064 where: bonds (distance) C4'-P energy: -14.546 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -23.415 flat angles P-C4'-P energy: -15.992 tors. eta vs tors. theta energy: -15.791 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: 4, replica: 10 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -170.947988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.947988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.947988 (E_RNA) where: Base-Base interactions energy: -79.427 where: short stacking energy: -50.921 Base-Backbone interact. energy: -0.091 local terms energy: -91.429396 where: bonds (distance) C4'-P energy: -20.373 bonds (distance) P-C4' energy: -24.499 flat angles C4'-P-C4' energy: -22.890 flat angles P-C4'-P energy: -12.497 tors. eta vs tors. theta energy: -11.171 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: 7 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -177.501154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.501154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.620821 (E_RNA) where: Base-Base interactions energy: -90.962 where: short stacking energy: -62.978 Base-Backbone interact. energy: -0.136 local terms energy: -86.522897 where: bonds (distance) C4'-P energy: -16.194 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -23.357 flat angles P-C4'-P energy: -8.812 tors. eta vs tors. theta energy: -14.086 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: 6, replica: 3 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -150.534646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.534646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.539737 (E_RNA) where: Base-Base interactions energy: -75.429 where: short stacking energy: -50.859 Base-Backbone interact. energy: 0.656 local terms energy: -75.766151 where: bonds (distance) C4'-P energy: -21.790 bonds (distance) P-C4' energy: -22.564 flat angles C4'-P-C4' energy: -19.098 flat angles P-C4'-P energy: -8.623 tors. eta vs tors. theta energy: -3.692 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: 372 Temperature: 1.200000 Total energy: -167.553268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.553268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.592198 (E_RNA) where: Base-Base interactions energy: -80.392 where: short stacking energy: -49.625 Base-Backbone interact. energy: 0.696 local terms energy: -87.896178 where: bonds (distance) C4'-P energy: -22.383 bonds (distance) P-C4' energy: -20.372 flat angles C4'-P-C4' energy: -22.261 flat angles P-C4'-P energy: -15.509 tors. eta vs tors. theta energy: -7.372 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: 2 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -180.102740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.102740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.102740 (E_RNA) where: Base-Base interactions energy: -106.798 where: short stacking energy: -65.925 Base-Backbone interact. energy: -0.105 local terms energy: -73.199579 where: bonds (distance) C4'-P energy: -13.480 bonds (distance) P-C4' energy: -16.866 flat angles C4'-P-C4' energy: -16.466 flat angles P-C4'-P energy: -11.046 tors. eta vs tors. theta energy: -15.342 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: 9, replica: 9 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -146.781227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.781227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.790964 (E_RNA) where: Base-Base interactions energy: -68.556 where: short stacking energy: -30.857 Base-Backbone interact. energy: -0.367 local terms energy: -77.868201 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -20.279 flat angles P-C4'-P energy: -10.771 tors. eta vs tors. theta energy: -3.213 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: 5 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -143.276097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.276097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.276097 (E_RNA) where: Base-Base interactions energy: -74.445 where: short stacking energy: -44.570 Base-Backbone interact. energy: -0.222 local terms energy: -68.609817 where: bonds (distance) C4'-P energy: -15.040 bonds (distance) P-C4' energy: -20.130 flat angles C4'-P-C4' energy: -17.761 flat angles P-C4'-P energy: -6.377 tors. eta vs tors. theta energy: -9.302 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: 1, replica: 4 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -231.823883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.823883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.068823 (E_RNA) where: Base-Base interactions energy: -132.363 where: short stacking energy: -88.258 Base-Backbone interact. energy: 0.459 local terms energy: -100.165170 where: bonds (distance) C4'-P energy: -20.192 bonds (distance) P-C4' energy: -23.300 flat angles C4'-P-C4' energy: -18.297 flat angles P-C4'-P energy: -11.700 tors. eta vs tors. theta energy: -26.677 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: 2, replica: 1 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -233.392406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.392406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.612865 (E_RNA) where: Base-Base interactions energy: -127.713 where: short stacking energy: -85.509 Base-Backbone interact. energy: -0.193 local terms energy: -105.707030 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -23.027 flat angles C4'-P-C4' energy: -23.025 flat angles P-C4'-P energy: -13.271 tors. eta vs tors. theta energy: -25.164 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: 3, replica: 6 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -204.702099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.702099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.723100 (E_RNA) where: Base-Base interactions energy: -108.766 where: short stacking energy: -66.964 Base-Backbone interact. energy: -0.441 local terms energy: -95.515974 where: bonds (distance) C4'-P energy: -20.018 bonds (distance) P-C4' energy: -21.563 flat angles C4'-P-C4' energy: -21.929 flat angles P-C4'-P energy: -16.958 tors. eta vs tors. theta energy: -15.047 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: 7 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -192.669678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.669678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.759015 (E_RNA) where: Base-Base interactions energy: -95.069 where: short stacking energy: -67.577 Base-Backbone interact. energy: -0.141 local terms energy: -97.548997 where: bonds (distance) C4'-P energy: -23.679 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -21.274 flat angles P-C4'-P energy: -13.841 tors. eta vs tors. theta energy: -15.677 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: 10 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -182.100091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.100091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.100091 (E_RNA) where: Base-Base interactions energy: -98.743 where: short stacking energy: -57.456 Base-Backbone interact. energy: -0.730 local terms energy: -82.626434 where: bonds (distance) C4'-P energy: -17.845 bonds (distance) P-C4' energy: -22.481 flat angles C4'-P-C4' energy: -18.896 flat angles P-C4'-P energy: -12.092 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: 6, replica: 8 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -154.027912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.027912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.039288 (E_RNA) where: Base-Base interactions energy: -79.101 where: short stacking energy: -54.602 Base-Backbone interact. energy: -0.569 local terms energy: -74.368923 where: bonds (distance) C4'-P energy: -13.808 bonds (distance) P-C4' energy: -20.647 flat angles C4'-P-C4' energy: -16.503 flat angles P-C4'-P energy: -14.710 tors. eta vs tors. theta energy: -8.701 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: 3 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -168.105976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.105976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.112094 (E_RNA) where: Base-Base interactions energy: -83.940 where: short stacking energy: -51.435 Base-Backbone interact. energy: 0.626 local terms energy: -84.797288 where: bonds (distance) C4'-P energy: -21.915 bonds (distance) P-C4' energy: -24.864 flat angles C4'-P-C4' energy: -14.956 flat angles P-C4'-P energy: -14.608 tors. eta vs tors. theta energy: -8.453 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: 373 Temperature: 1.250000 Total energy: -174.966324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.966324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.966324 (E_RNA) where: Base-Base interactions energy: -91.494 where: short stacking energy: -41.514 Base-Backbone interact. energy: -0.144 local terms energy: -83.328614 where: bonds (distance) C4'-P energy: -20.120 bonds (distance) P-C4' energy: -20.579 flat angles C4'-P-C4' energy: -17.500 flat angles P-C4'-P energy: -8.066 tors. eta vs tors. theta energy: -17.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -155.991699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.991699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.991699 (E_RNA) where: Base-Base interactions energy: -79.794 where: short stacking energy: -50.338 Base-Backbone interact. energy: -0.395 local terms energy: -75.802712 where: bonds (distance) C4'-P energy: -19.072 bonds (distance) P-C4' energy: -17.632 flat angles C4'-P-C4' energy: -18.867 flat angles P-C4'-P energy: -13.745 tors. eta vs tors. theta energy: -6.486 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: 10, replica: 5 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -146.235721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.235721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.276172 (E_RNA) where: Base-Base interactions energy: -86.115 where: short stacking energy: -44.544 Base-Backbone interact. energy: -0.117 local terms energy: -60.044635 where: bonds (distance) C4'-P energy: -11.940 bonds (distance) P-C4' energy: -19.315 flat angles C4'-P-C4' energy: -16.621 flat angles P-C4'-P energy: -8.580 tors. eta vs tors. theta energy: -3.588 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: 374 Temperature: 0.900000 Total energy: -233.381665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.381665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.381665 (E_RNA) where: Base-Base interactions energy: -130.607 where: short stacking energy: -87.957 Base-Backbone interact. energy: -0.025 local terms energy: -102.748944 where: bonds (distance) C4'-P energy: -19.549 bonds (distance) P-C4' energy: -21.752 flat angles C4'-P-C4' energy: -24.219 flat angles P-C4'-P energy: -14.379 tors. eta vs tors. theta energy: -22.850 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: 2, replica: 4 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -211.328024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.328024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.433432 (E_RNA) where: Base-Base interactions energy: -120.140 where: short stacking energy: -78.759 Base-Backbone interact. energy: -0.039 local terms energy: -91.254994 where: bonds (distance) C4'-P energy: -19.052 bonds (distance) P-C4' energy: -20.327 flat angles C4'-P-C4' energy: -21.122 flat angles P-C4'-P energy: -10.698 tors. eta vs tors. theta energy: -20.056 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: 7 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -207.012720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.012720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.028192 (E_RNA) where: Base-Base interactions energy: -115.202 where: short stacking energy: -74.657 Base-Backbone interact. energy: -0.021 local terms energy: -91.806031 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -20.842 flat angles C4'-P-C4' energy: -18.320 flat angles P-C4'-P energy: -16.012 tors. eta vs tors. theta energy: -14.712 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: 374 Temperature: 1.050000 Total energy: -203.438062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.438062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.438062 (E_RNA) where: Base-Base interactions energy: -106.195 where: short stacking energy: -66.533 Base-Backbone interact. energy: -0.748 local terms energy: -96.495466 where: bonds (distance) C4'-P energy: -20.456 bonds (distance) P-C4' energy: -21.824 flat angles C4'-P-C4' energy: -21.296 flat angles P-C4'-P energy: -10.417 tors. eta vs tors. theta energy: -22.502 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: 5, replica: 10 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -198.374345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.374345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.415405 (E_RNA) where: Base-Base interactions energy: -118.666 where: short stacking energy: -72.613 Base-Backbone interact. energy: -0.182 local terms energy: -79.567338 where: bonds (distance) C4'-P energy: -16.861 bonds (distance) P-C4' energy: -16.955 flat angles C4'-P-C4' energy: -17.153 flat angles P-C4'-P energy: -14.405 tors. eta vs tors. theta energy: -14.192 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: 8 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -175.797855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.797855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.918511 (E_RNA) where: Base-Base interactions energy: -92.795 where: short stacking energy: -62.133 Base-Backbone interact. energy: -0.151 local terms energy: -82.973218 where: bonds (distance) C4'-P energy: -23.082 bonds (distance) P-C4' energy: -20.701 flat angles C4'-P-C4' energy: -15.402 flat angles P-C4'-P energy: -10.883 tors. eta vs tors. theta energy: -12.904 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: 7, replica: 2 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -154.029766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.029766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.029766 (E_RNA) where: Base-Base interactions energy: -83.410 where: short stacking energy: -56.998 Base-Backbone interact. energy: 0.598 local terms energy: -71.217510 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -17.931 flat angles C4'-P-C4' energy: -14.749 flat angles P-C4'-P energy: -7.207 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: 3 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -161.880992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.880992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.895586 (E_RNA) where: Base-Base interactions energy: -92.344 where: short stacking energy: -50.365 Base-Backbone interact. energy: -0.495 local terms energy: -69.055855 where: bonds (distance) C4'-P energy: -16.133 bonds (distance) P-C4' energy: -20.165 flat angles C4'-P-C4' energy: -10.365 flat angles P-C4'-P energy: -12.891 tors. eta vs tors. theta energy: -9.501 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: 374 Temperature: 1.300000 Total energy: -156.905230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.905230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.905230 (E_RNA) where: Base-Base interactions energy: -89.567 where: short stacking energy: -50.222 Base-Backbone interact. energy: 1.340 local terms energy: -68.678059 where: bonds (distance) C4'-P energy: -16.687 bonds (distance) P-C4' energy: -15.210 flat angles C4'-P-C4' energy: -17.036 flat angles P-C4'-P energy: -12.177 tors. eta vs tors. theta energy: -7.568 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. 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: -148.496025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.496025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.522849 (E_RNA) where: Base-Base interactions energy: -76.638 where: short stacking energy: -48.753 Base-Backbone interact. energy: 0.088 local terms energy: -71.972365 where: bonds (distance) C4'-P energy: -16.359 bonds (distance) P-C4' energy: -19.451 flat angles C4'-P-C4' energy: -15.727 flat angles P-C4'-P energy: -8.200 tors. eta vs tors. theta energy: -12.236 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: 1 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -238.535418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.535418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.545773 (E_RNA) where: Base-Base interactions energy: -131.162 where: short stacking energy: -86.052 Base-Backbone interact. energy: -0.016 local terms energy: -107.367349 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -24.284 flat angles C4'-P-C4' energy: -19.800 flat angles P-C4'-P energy: -16.935 tors. eta vs tors. theta energy: -26.266 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: 375 Temperature: 0.950000 Total energy: -225.278367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.278367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.278367 (E_RNA) where: Base-Base interactions energy: -124.486 where: short stacking energy: -80.102 Base-Backbone interact. energy: -0.089 local terms energy: -100.703861 where: bonds (distance) C4'-P energy: -17.553 bonds (distance) P-C4' energy: -23.909 flat angles C4'-P-C4' energy: -22.599 flat angles P-C4'-P energy: -14.795 tors. eta vs tors. theta energy: -21.848 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: 3, replica: 7 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -185.809047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.809047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.821176 (E_RNA) where: Base-Base interactions energy: -90.911 where: short stacking energy: -59.386 Base-Backbone interact. energy: -0.402 local terms energy: -94.507503 where: bonds (distance) C4'-P energy: -20.996 bonds (distance) P-C4' energy: -23.966 flat angles C4'-P-C4' energy: -17.428 flat angles P-C4'-P energy: -14.797 tors. eta vs tors. theta energy: -17.321 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: 4, replica: 6 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -205.107109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.107109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.212808 (E_RNA) where: Base-Base interactions energy: -115.311 where: short stacking energy: -71.045 Base-Backbone interact. energy: -0.315 local terms energy: -89.587635 where: bonds (distance) C4'-P energy: -22.461 bonds (distance) P-C4' energy: -17.597 flat angles C4'-P-C4' energy: -18.555 flat angles P-C4'-P energy: -11.650 tors. eta vs tors. theta energy: -19.325 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: 5, replica: 10 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -186.287033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.287033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.287033 (E_RNA) where: Base-Base interactions energy: -106.162 where: short stacking energy: -59.915 Base-Backbone interact. energy: -0.279 local terms energy: -79.845841 where: bonds (distance) C4'-P energy: -18.360 bonds (distance) P-C4' energy: -19.216 flat angles C4'-P-C4' energy: -17.868 flat angles P-C4'-P energy: -12.901 tors. eta vs tors. theta energy: -11.501 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: 6, replica: 2 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -172.403621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.403621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.503927 (E_RNA) where: Base-Base interactions energy: -99.290 where: short stacking energy: -52.828 Base-Backbone interact. energy: 1.396 local terms energy: -74.609148 where: bonds (distance) C4'-P energy: -18.032 bonds (distance) P-C4' energy: -19.009 flat angles C4'-P-C4' energy: -16.490 flat angles P-C4'-P energy: -9.525 tors. eta vs tors. theta energy: -11.553 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: 375 Temperature: 1.200000 Total energy: -158.476908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.476908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.476908 (E_RNA) where: Base-Base interactions energy: -88.074 where: short stacking energy: -52.569 Base-Backbone interact. energy: -0.051 local terms energy: -70.351281 where: bonds (distance) C4'-P energy: -9.351 bonds (distance) P-C4' energy: -23.329 flat angles C4'-P-C4' energy: -20.597 flat angles P-C4'-P energy: -5.936 tors. eta vs tors. theta energy: -11.138 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: 5 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -180.837949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.837949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.012040 (E_RNA) where: Base-Base interactions energy: -88.738 where: short stacking energy: -50.780 Base-Backbone interact. energy: -0.487 local terms energy: -91.787305 where: bonds (distance) C4'-P energy: -21.314 bonds (distance) P-C4' energy: -20.309 flat angles C4'-P-C4' energy: -17.657 flat angles P-C4'-P energy: -15.340 tors. eta vs tors. theta energy: -17.167 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: 9, replica: 3 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -165.540982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.540982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.550008 (E_RNA) where: Base-Base interactions energy: -87.623 where: short stacking energy: -48.213 Base-Backbone interact. energy: -0.025 local terms energy: -77.901659 where: bonds (distance) C4'-P energy: -13.905 bonds (distance) P-C4' energy: -21.293 flat angles C4'-P-C4' energy: -16.799 flat angles P-C4'-P energy: -13.997 tors. eta vs tors. theta energy: -11.909 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: 9 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -142.641514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.641514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.703439 (E_RNA) where: Base-Base interactions energy: -78.475 where: short stacking energy: -41.572 Base-Backbone interact. energy: -0.329 local terms energy: -63.899443 where: bonds (distance) C4'-P energy: -13.179 bonds (distance) P-C4' energy: -17.624 flat angles C4'-P-C4' energy: -13.270 flat angles P-C4'-P energy: -13.982 tors. eta vs tors. theta energy: -5.844 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: 1, replica: 4 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -233.598723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.598723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.616295 (E_RNA) where: Base-Base interactions energy: -132.040 where: short stacking energy: -80.581 Base-Backbone interact. energy: -0.087 local terms energy: -101.489223 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -23.918 flat angles C4'-P-C4' energy: -23.164 flat angles P-C4'-P energy: -12.846 tors. eta vs tors. theta energy: -19.603 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: 1 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -219.075127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.075127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.075127 (E_RNA) where: Base-Base interactions energy: -124.995 where: short stacking energy: -81.918 Base-Backbone interact. energy: -0.190 local terms energy: -93.889968 where: bonds (distance) C4'-P energy: -20.310 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -22.594 flat angles P-C4'-P energy: -14.836 tors. eta vs tors. theta energy: -20.759 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: 3, replica: 6 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -202.093280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.093280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.104725 (E_RNA) where: Base-Base interactions energy: -116.300 where: short stacking energy: -72.526 Base-Backbone interact. energy: -0.056 local terms energy: -85.748099 where: bonds (distance) C4'-P energy: -19.424 bonds (distance) P-C4' energy: -17.464 flat angles C4'-P-C4' energy: -18.224 flat angles P-C4'-P energy: -13.396 tors. eta vs tors. theta energy: -17.240 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: 7 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -189.894325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.894325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.932464 (E_RNA) where: Base-Base interactions energy: -99.491 where: short stacking energy: -61.231 Base-Backbone interact. energy: -0.007 local terms energy: -90.435300 where: bonds (distance) C4'-P energy: -21.120 bonds (distance) P-C4' energy: -22.601 flat angles C4'-P-C4' energy: -18.712 flat angles P-C4'-P energy: -11.400 tors. eta vs tors. theta energy: -16.602 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: 376 Temperature: 1.100000 Total energy: -176.003748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.003748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.003748 (E_RNA) where: Base-Base interactions energy: -90.327 where: short stacking energy: -58.428 Base-Backbone interact. energy: 0.311 local terms energy: -85.988403 where: bonds (distance) C4'-P energy: -20.069 bonds (distance) P-C4' energy: -24.427 flat angles C4'-P-C4' energy: -13.774 flat angles P-C4'-P energy: -14.272 tors. eta vs tors. theta energy: -13.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -169.987697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.987697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.987697 (E_RNA) where: Base-Base interactions energy: -94.263 where: short stacking energy: -55.934 Base-Backbone interact. energy: -0.308 local terms energy: -75.416053 where: bonds (distance) C4'-P energy: -17.214 bonds (distance) P-C4' energy: -24.728 flat angles C4'-P-C4' energy: -13.411 flat angles P-C4'-P energy: -4.910 tors. eta vs tors. theta energy: -15.153 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: 7, replica: 5 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -167.646121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.646121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.646121 (E_RNA) where: Base-Base interactions energy: -89.828 where: short stacking energy: -50.495 Base-Backbone interact. energy: -0.242 local terms energy: -77.576267 where: bonds (distance) C4'-P energy: -20.981 bonds (distance) P-C4' energy: -20.327 flat angles C4'-P-C4' energy: -20.605 flat angles P-C4'-P energy: -6.437 tors. eta vs tors. theta energy: -9.226 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: 8 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -153.379345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.379345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.402974 (E_RNA) where: Base-Base interactions energy: -70.786 where: short stacking energy: -41.861 Base-Backbone interact. energy: -0.538 local terms energy: -82.078885 where: bonds (distance) C4'-P energy: -24.308 bonds (distance) P-C4' energy: -20.290 flat angles C4'-P-C4' energy: -17.948 flat angles P-C4'-P energy: -9.863 tors. eta vs tors. theta energy: -9.670 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: 9 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -142.733529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.733529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.757383 (E_RNA) where: Base-Base interactions energy: -74.555 where: short stacking energy: -40.755 Base-Backbone interact. energy: -0.875 local terms energy: -68.327386 where: bonds (distance) C4'-P energy: -14.910 bonds (distance) P-C4' energy: -21.277 flat angles C4'-P-C4' energy: -13.068 flat angles P-C4'-P energy: -10.375 tors. eta vs tors. theta energy: -8.697 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -144.957998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.957998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.038773 (E_RNA) where: Base-Base interactions energy: -76.202 where: short stacking energy: -38.933 Base-Backbone interact. energy: -0.002 local terms energy: -68.835105 where: bonds (distance) C4'-P energy: -20.736 bonds (distance) P-C4' energy: -17.694 flat angles C4'-P-C4' energy: -12.349 flat angles P-C4'-P energy: -7.847 tors. eta vs tors. theta energy: -10.210 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: 4 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -222.812194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.812194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.812194 (E_RNA) where: Base-Base interactions energy: -126.467 where: short stacking energy: -79.973 Base-Backbone interact. energy: -0.350 local terms energy: -95.995796 where: bonds (distance) C4'-P energy: -19.366 bonds (distance) P-C4' energy: -21.915 flat angles C4'-P-C4' energy: -20.978 flat angles P-C4'-P energy: -12.524 tors. eta vs tors. theta energy: -21.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -203.517459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.517459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.629268 (E_RNA) where: Base-Base interactions energy: -111.657 where: short stacking energy: -69.872 Base-Backbone interact. energy: -0.323 local terms energy: -91.649769 where: bonds (distance) C4'-P energy: -20.897 bonds (distance) P-C4' energy: -18.067 flat angles C4'-P-C4' energy: -21.834 flat angles P-C4'-P energy: -16.827 tors. eta vs tors. theta energy: -14.024 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: 6 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -222.618882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.618882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.681168 (E_RNA) where: Base-Base interactions energy: -126.201 where: short stacking energy: -89.934 Base-Backbone interact. energy: -0.110 local terms energy: -96.369980 where: bonds (distance) C4'-P energy: -19.614 bonds (distance) P-C4' energy: -20.142 flat angles C4'-P-C4' energy: -19.808 flat angles P-C4'-P energy: -12.675 tors. eta vs tors. theta energy: -24.131 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: 2 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -184.620203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.620203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.643513 (E_RNA) where: Base-Base interactions energy: -97.310 where: short stacking energy: -65.503 Base-Backbone interact. energy: -0.054 local terms energy: -87.279143 where: bonds (distance) C4'-P energy: -18.962 bonds (distance) P-C4' energy: -19.288 flat angles C4'-P-C4' energy: -16.945 flat angles P-C4'-P energy: -12.560 tors. eta vs tors. theta energy: -19.525 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: 7 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -194.501466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.501466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.729837 (E_RNA) where: Base-Base interactions energy: -98.884 where: short stacking energy: -65.988 Base-Backbone interact. energy: -0.011 local terms energy: -95.835385 where: bonds (distance) C4'-P energy: -19.814 bonds (distance) P-C4' energy: -24.421 flat angles C4'-P-C4' energy: -22.598 flat angles P-C4'-P energy: -12.438 tors. eta vs tors. theta energy: -16.565 Dist. restrs. and SS energy: 0.228 (S_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: 377 Temperature: 1.150000 Total energy: -163.281300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.281300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.486358 (E_RNA) where: Base-Base interactions energy: -87.980 where: short stacking energy: -53.641 Base-Backbone interact. energy: 0.202 local terms energy: -75.708357 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -18.523 flat angles C4'-P-C4' energy: -15.755 flat angles P-C4'-P energy: -10.113 tors. eta vs tors. theta energy: -10.021 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: 7, replica: 10 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -178.422971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.422971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.422971 (E_RNA) where: Base-Base interactions energy: -90.463 where: short stacking energy: -61.661 Base-Backbone interact. energy: 0.336 local terms energy: -88.295723 where: bonds (distance) C4'-P energy: -22.321 bonds (distance) P-C4' energy: -19.263 flat angles C4'-P-C4' energy: -20.164 flat angles P-C4'-P energy: -12.423 tors. eta vs tors. theta energy: -14.125 Dist. restrs. and SS energy: -0.000 (S_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: -163.558965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.558965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.571033 (E_RNA) where: Base-Base interactions energy: -92.946 where: short stacking energy: -57.370 Base-Backbone interact. energy: -0.082 local terms energy: -70.543027 where: bonds (distance) C4'-P energy: -14.704 bonds (distance) P-C4' energy: -19.225 flat angles C4'-P-C4' energy: -15.517 flat angles P-C4'-P energy: -3.218 tors. eta vs tors. theta energy: -17.879 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: 377 Temperature: 1.300000 Total energy: -131.592653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.592653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.592653 (E_RNA) where: Base-Base interactions energy: -59.697 where: short stacking energy: -30.102 Base-Backbone interact. energy: -0.364 local terms energy: -71.531201 where: bonds (distance) C4'-P energy: -19.464 bonds (distance) P-C4' energy: -9.531 flat angles C4'-P-C4' energy: -21.937 flat angles P-C4'-P energy: -14.416 tors. eta vs tors. theta energy: -6.183 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: 10, replica: 3 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -128.942296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.942296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.942296 (E_RNA) where: Base-Base interactions energy: -69.427 where: short stacking energy: -41.395 Base-Backbone interact. energy: -0.343 local terms energy: -59.171906 where: bonds (distance) C4'-P energy: -16.378 bonds (distance) P-C4' energy: -18.522 flat angles C4'-P-C4' energy: -20.942 flat angles P-C4'-P energy: -5.842 tors. eta vs tors. theta energy: 2.512 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: 1, replica: 1 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -228.237911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.237911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.338611 (E_RNA) where: Base-Base interactions energy: -120.505 where: short stacking energy: -78.247 Base-Backbone interact. energy: -0.089 local terms energy: -107.743894 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -21.798 flat angles C4'-P-C4' energy: -25.462 flat angles P-C4'-P energy: -12.044 tors. eta vs tors. theta energy: -24.391 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: 4 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -209.689770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.689770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.732029 (E_RNA) where: Base-Base interactions energy: -114.433 where: short stacking energy: -64.783 Base-Backbone interact. energy: -0.172 local terms energy: -95.126915 where: bonds (distance) C4'-P energy: -24.610 bonds (distance) P-C4' energy: -19.997 flat angles C4'-P-C4' energy: -22.417 flat angles P-C4'-P energy: -12.000 tors. eta vs tors. theta energy: -16.103 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: 2 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -199.096310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.096310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.096310 (E_RNA) where: Base-Base interactions energy: -107.338 where: short stacking energy: -74.499 Base-Backbone interact. energy: 0.376 local terms energy: -92.133519 where: bonds (distance) C4'-P energy: -21.487 bonds (distance) P-C4' energy: -21.189 flat angles C4'-P-C4' energy: -17.883 flat angles P-C4'-P energy: -10.260 tors. eta vs tors. theta energy: -21.315 Dist. restrs. and SS energy: 0.000 (S_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: 378 Temperature: 1.050000 Total energy: -202.039344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.039344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.217343 (E_RNA) where: Base-Base interactions energy: -117.669 where: short stacking energy: -73.370 Base-Backbone interact. energy: -0.122 local terms energy: -84.426281 where: bonds (distance) C4'-P energy: -18.915 bonds (distance) P-C4' energy: -22.255 flat angles C4'-P-C4' energy: -20.970 flat angles P-C4'-P energy: -4.073 tors. eta vs tors. theta energy: -18.214 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: 5 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -173.796283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.796283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.796283 (E_RNA) where: Base-Base interactions energy: -92.333 where: short stacking energy: -60.382 Base-Backbone interact. energy: -0.620 local terms energy: -80.842991 where: bonds (distance) C4'-P energy: -21.398 bonds (distance) P-C4' energy: -19.810 flat angles C4'-P-C4' energy: -17.695 flat angles P-C4'-P energy: -10.917 tors. eta vs tors. theta energy: -11.023 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -180.195284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.195284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.195284 (E_RNA) where: Base-Base interactions energy: -95.849 where: short stacking energy: -63.065 Base-Backbone interact. energy: -0.045 local terms energy: -84.301048 where: bonds (distance) C4'-P energy: -18.700 bonds (distance) P-C4' energy: -19.763 flat angles C4'-P-C4' energy: -17.275 flat angles P-C4'-P energy: -11.026 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -173.308299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.308299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.308299 (E_RNA) where: Base-Base interactions energy: -98.031 where: short stacking energy: -51.685 Base-Backbone interact. energy: 0.379 local terms energy: -75.656893 where: bonds (distance) C4'-P energy: -15.384 bonds (distance) P-C4' energy: -21.897 flat angles C4'-P-C4' energy: -18.643 flat angles P-C4'-P energy: -10.733 tors. eta vs tors. theta energy: -9.000 Dist. restrs. and SS energy: -0.000 (S_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: 378 Temperature: 1.250000 Total energy: -168.903766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.903766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.972528 (E_RNA) where: Base-Base interactions energy: -101.072 where: short stacking energy: -57.935 Base-Backbone interact. energy: 0.100 local terms energy: -68.000757 where: bonds (distance) C4'-P energy: -17.546 bonds (distance) P-C4' energy: -20.172 flat angles C4'-P-C4' energy: -15.953 flat angles P-C4'-P energy: -5.732 tors. eta vs tors. theta energy: -8.599 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: 9, replica: 3 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -144.762942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.762942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.857964 (E_RNA) where: Base-Base interactions energy: -84.371 where: short stacking energy: -52.703 Base-Backbone interact. energy: 1.284 local terms energy: -61.770510 where: bonds (distance) C4'-P energy: -13.446 bonds (distance) P-C4' energy: -17.040 flat angles C4'-P-C4' energy: -8.782 flat angles P-C4'-P energy: -14.075 tors. eta vs tors. theta energy: -8.428 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: 10, replica: 8 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -151.607229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.607229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.780099 (E_RNA) where: Base-Base interactions energy: -74.996 where: short stacking energy: -49.067 Base-Backbone interact. energy: -0.218 local terms energy: -76.565523 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -16.819 flat angles C4'-P-C4' energy: -16.715 flat angles P-C4'-P energy: -9.221 tors. eta vs tors. theta energy: -11.037 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: 1 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -230.959217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.959217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.043116 (E_RNA) where: Base-Base interactions energy: -133.031 where: short stacking energy: -85.992 Base-Backbone interact. energy: -0.033 local terms energy: -97.978575 where: bonds (distance) C4'-P energy: -18.455 bonds (distance) P-C4' energy: -21.759 flat angles C4'-P-C4' energy: -19.642 flat angles P-C4'-P energy: -15.719 tors. eta vs tors. theta energy: -22.404 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: 2, replica: 4 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -229.687876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.687876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.687876 (E_RNA) where: Base-Base interactions energy: -124.946 where: short stacking energy: -82.303 Base-Backbone interact. energy: -0.443 local terms energy: -104.299085 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -24.166 flat angles C4'-P-C4' energy: -24.554 flat angles P-C4'-P energy: -11.121 tors. eta vs tors. theta energy: -22.695 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: 2 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -211.684422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.684422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.684422 (E_RNA) where: Base-Base interactions energy: -118.023 where: short stacking energy: -76.917 Base-Backbone interact. energy: -0.037 local terms energy: -93.624151 where: bonds (distance) C4'-P energy: -16.480 bonds (distance) P-C4' energy: -21.234 flat angles C4'-P-C4' energy: -23.507 flat angles P-C4'-P energy: -13.044 tors. eta vs tors. theta energy: -19.359 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: 4, replica: 6 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -200.489596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.489596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.525948 (E_RNA) where: Base-Base interactions energy: -104.578 where: short stacking energy: -77.448 Base-Backbone interact. energy: -0.308 local terms energy: -95.639802 where: bonds (distance) C4'-P energy: -17.681 bonds (distance) P-C4' energy: -22.337 flat angles C4'-P-C4' energy: -25.155 flat angles P-C4'-P energy: -11.342 tors. eta vs tors. theta energy: -19.124 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: 5 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -175.284331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.284331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.284331 (E_RNA) where: Base-Base interactions energy: -91.089 where: short stacking energy: -56.354 Base-Backbone interact. energy: -0.379 local terms energy: -83.817048 where: bonds (distance) C4'-P energy: -15.757 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -18.122 flat angles P-C4'-P energy: -14.834 tors. eta vs tors. theta energy: -13.808 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: 6, replica: 10 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -190.633243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.633243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.633243 (E_RNA) where: Base-Base interactions energy: -105.236 where: short stacking energy: -65.639 Base-Backbone interact. energy: -0.087 local terms energy: -85.310000 where: bonds (distance) C4'-P energy: -17.251 bonds (distance) P-C4' energy: -19.548 flat angles C4'-P-C4' energy: -19.396 flat angles P-C4'-P energy: -15.066 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: 7, replica: 7 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -161.539410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.539410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.539410 (E_RNA) where: Base-Base interactions energy: -90.208 where: short stacking energy: -49.053 Base-Backbone interact. energy: -0.183 local terms energy: -71.148518 where: bonds (distance) C4'-P energy: -15.013 bonds (distance) P-C4' energy: -15.464 flat angles C4'-P-C4' energy: -20.074 flat angles P-C4'-P energy: -10.582 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: 3 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -153.099395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.099395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.099395 (E_RNA) where: Base-Base interactions energy: -78.813 where: short stacking energy: -44.083 Base-Backbone interact. energy: -0.151 local terms energy: -74.135496 where: bonds (distance) C4'-P energy: -19.564 bonds (distance) P-C4' energy: -21.973 flat angles C4'-P-C4' energy: -19.403 flat angles P-C4'-P energy: -8.934 tors. eta vs tors. theta energy: -4.262 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: 9, replica: 9 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -153.140945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.140945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.149531 (E_RNA) where: Base-Base interactions energy: -88.273 where: short stacking energy: -47.164 Base-Backbone interact. energy: -0.511 local terms energy: -64.365177 where: bonds (distance) C4'-P energy: -19.829 bonds (distance) P-C4' energy: -12.782 flat angles C4'-P-C4' energy: -17.447 flat angles P-C4'-P energy: -10.301 tors. eta vs tors. theta energy: -4.006 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: 8 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -133.602241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.602241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.049258 (E_RNA) where: Base-Base interactions energy: -64.566 where: short stacking energy: -33.261 Base-Backbone interact. energy: 1.403 local terms energy: -70.885968 where: bonds (distance) C4'-P energy: -16.570 bonds (distance) P-C4' energy: -16.585 flat angles C4'-P-C4' energy: -21.300 flat angles P-C4'-P energy: -15.860 tors. eta vs tors. theta energy: -0.572 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -223.900632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.900632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.916561 (E_RNA) where: Base-Base interactions energy: -125.713 where: short stacking energy: -75.689 Base-Backbone interact. energy: -0.033 local terms energy: -98.170325 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -23.250 flat angles C4'-P-C4' energy: -20.754 flat angles P-C4'-P energy: -12.708 tors. eta vs tors. theta energy: -21.119 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: 4 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -213.438464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.438464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.438464 (E_RNA) where: Base-Base interactions energy: -121.235 where: short stacking energy: -75.724 Base-Backbone interact. energy: 0.230 local terms energy: -92.433257 where: bonds (distance) C4'-P energy: -17.556 bonds (distance) P-C4' energy: -20.260 flat angles C4'-P-C4' energy: -20.758 flat angles P-C4'-P energy: -15.975 tors. eta vs tors. theta energy: -17.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -222.041814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.041814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.069629 (E_RNA) where: Base-Base interactions energy: -116.594 where: short stacking energy: -75.956 Base-Backbone interact. energy: -0.232 local terms energy: -105.243865 where: bonds (distance) C4'-P energy: -21.845 bonds (distance) P-C4' energy: -20.027 flat angles C4'-P-C4' energy: -23.949 flat angles P-C4'-P energy: -18.524 tors. eta vs tors. theta energy: -20.899 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: 2 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -212.186251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.186251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.189690 (E_RNA) where: Base-Base interactions energy: -117.219 where: short stacking energy: -72.830 Base-Backbone interact. energy: 2.307 local terms energy: -97.277509 where: bonds (distance) C4'-P energy: -19.859 bonds (distance) P-C4' energy: -18.417 flat angles C4'-P-C4' energy: -19.795 flat angles P-C4'-P energy: -16.427 tors. eta vs tors. theta energy: -22.779 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: 380 Temperature: 1.100000 Total energy: -194.690885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.690885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.690885 (E_RNA) where: Base-Base interactions energy: -105.670 where: short stacking energy: -66.043 Base-Backbone interact. energy: 0.558 local terms energy: -89.579050 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -21.250 flat angles C4'-P-C4' energy: -20.860 flat angles P-C4'-P energy: -10.104 tors. eta vs tors. theta energy: -15.962 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: 6, replica: 10 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -183.751534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.751534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.757814 (E_RNA) where: Base-Base interactions energy: -100.381 where: short stacking energy: -59.789 Base-Backbone interact. energy: -0.012 local terms energy: -83.365046 where: bonds (distance) C4'-P energy: -18.484 bonds (distance) P-C4' energy: -19.060 flat angles C4'-P-C4' energy: -19.658 flat angles P-C4'-P energy: -14.330 tors. eta vs tors. theta energy: -11.833 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: 3 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -162.202729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.202729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.237848 (E_RNA) where: Base-Base interactions energy: -84.664 where: short stacking energy: -48.658 Base-Backbone interact. energy: -0.334 local terms energy: -77.239890 where: bonds (distance) C4'-P energy: -18.728 bonds (distance) P-C4' energy: -22.563 flat angles C4'-P-C4' energy: -14.221 flat angles P-C4'-P energy: -12.088 tors. eta vs tors. theta energy: -9.640 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: 7 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -146.799703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.799703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.138703 (E_RNA) where: Base-Base interactions energy: -72.433 where: short stacking energy: -46.877 Base-Backbone interact. energy: -0.149 local terms energy: -74.557115 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -16.912 flat angles C4'-P-C4' energy: -14.338 flat angles P-C4'-P energy: -13.516 tors. eta vs tors. theta energy: -7.960 Dist. restrs. and SS energy: 0.339 (S_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: 380 Temperature: 1.300000 Total energy: -150.965809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.965809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.965809 (E_RNA) where: Base-Base interactions energy: -80.242 where: short stacking energy: -50.611 Base-Backbone interact. energy: -0.059 local terms energy: -70.664264 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -14.592 flat angles C4'-P-C4' energy: -16.694 flat angles P-C4'-P energy: -10.127 tors. eta vs tors. theta energy: -9.016 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: 10, replica: 9 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -149.998251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.998251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.105214 (E_RNA) where: Base-Base interactions energy: -84.532 where: short stacking energy: -39.914 Base-Backbone interact. energy: 0.102 local terms energy: -65.675228 where: bonds (distance) C4'-P energy: -12.270 bonds (distance) P-C4' energy: -16.242 flat angles C4'-P-C4' energy: -17.344 flat angles P-C4'-P energy: -10.363 tors. eta vs tors. theta energy: -9.457 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: 1, replica: 1 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -229.006061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.006061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.025408 (E_RNA) where: Base-Base interactions energy: -128.550 where: short stacking energy: -75.775 Base-Backbone interact. energy: 1.363 local terms energy: -101.838664 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -23.899 flat angles C4'-P-C4' energy: -21.675 flat angles P-C4'-P energy: -16.955 tors. eta vs tors. theta energy: -17.960 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: 6 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -214.147129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.147129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.205993 (E_RNA) where: Base-Base interactions energy: -122.529 where: short stacking energy: -84.887 Base-Backbone interact. energy: -0.092 local terms energy: -91.584936 where: bonds (distance) C4'-P energy: -18.359 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -18.876 flat angles P-C4'-P energy: -14.905 tors. eta vs tors. theta energy: -17.430 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: 4 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -206.684307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.684307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.733161 (E_RNA) where: Base-Base interactions energy: -114.838 where: short stacking energy: -68.717 Base-Backbone interact. energy: 0.338 local terms energy: -92.233046 where: bonds (distance) C4'-P energy: -19.722 bonds (distance) P-C4' energy: -21.803 flat angles C4'-P-C4' energy: -16.213 flat angles P-C4'-P energy: -12.651 tors. eta vs tors. theta energy: -21.844 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: 2 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -224.674954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.674954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.674954 (E_RNA) where: Base-Base interactions energy: -123.621 where: short stacking energy: -83.730 Base-Backbone interact. energy: -0.193 local terms energy: -100.861011 where: bonds (distance) C4'-P energy: -19.084 bonds (distance) P-C4' energy: -16.986 flat angles C4'-P-C4' energy: -22.438 flat angles P-C4'-P energy: -15.237 tors. eta vs tors. theta energy: -27.116 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: 5, replica: 5 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -189.009843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.009843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.009843 (E_RNA) where: Base-Base interactions energy: -104.174 where: short stacking energy: -68.975 Base-Backbone interact. energy: 1.017 local terms energy: -85.853148 where: bonds (distance) C4'-P energy: -17.031 bonds (distance) P-C4' energy: -21.067 flat angles C4'-P-C4' energy: -18.825 flat angles P-C4'-P energy: -12.194 tors. eta vs tors. theta energy: -16.736 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: 6, replica: 3 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -177.610651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.610651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.610651 (E_RNA) where: Base-Base interactions energy: -100.876 where: short stacking energy: -62.254 Base-Backbone interact. energy: 3.523 local terms energy: -80.257518 where: bonds (distance) C4'-P energy: -17.122 bonds (distance) P-C4' energy: -19.185 flat angles C4'-P-C4' energy: -15.718 flat angles P-C4'-P energy: -12.417 tors. eta vs tors. theta energy: -15.815 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: 7, replica: 10 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -175.861584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.861584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.865719 (E_RNA) where: Base-Base interactions energy: -107.947 where: short stacking energy: -67.231 Base-Backbone interact. energy: -0.289 local terms energy: -67.629823 where: bonds (distance) C4'-P energy: -14.534 bonds (distance) P-C4' energy: -17.456 flat angles C4'-P-C4' energy: -15.070 flat angles P-C4'-P energy: -10.231 tors. eta vs tors. theta energy: -10.340 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: 8 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -160.259830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.259830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.315120 (E_RNA) where: Base-Base interactions energy: -85.905 where: short stacking energy: -52.795 Base-Backbone interact. energy: -0.100 local terms energy: -74.310279 where: bonds (distance) C4'-P energy: -18.984 bonds (distance) P-C4' energy: -20.041 flat angles C4'-P-C4' energy: -18.955 flat angles P-C4'-P energy: -11.593 tors. eta vs tors. theta energy: -4.738 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: 9, replica: 7 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -146.967874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.967874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.967874 (E_RNA) where: Base-Base interactions energy: -78.113 where: short stacking energy: -42.056 Base-Backbone interact. energy: -0.208 local terms energy: -68.646534 where: bonds (distance) C4'-P energy: -18.286 bonds (distance) P-C4' energy: -21.264 flat angles C4'-P-C4' energy: -16.330 flat angles P-C4'-P energy: -5.491 tors. eta vs tors. theta energy: -7.277 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: 10, replica: 9 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -132.352014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.352014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.399126 (E_RNA) where: Base-Base interactions energy: -62.882 where: short stacking energy: -33.457 Base-Backbone interact. energy: 1.195 local terms energy: -70.712043 where: bonds (distance) C4'-P energy: -18.998 bonds (distance) P-C4' energy: -17.521 flat angles C4'-P-C4' energy: -19.079 flat angles P-C4'-P energy: -15.000 tors. eta vs tors. theta energy: -0.116 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: 1 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -226.832041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.832041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.885057 (E_RNA) where: Base-Base interactions energy: -126.498 where: short stacking energy: -75.958 Base-Backbone interact. energy: -0.338 local terms energy: -100.049827 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -21.884 flat angles C4'-P-C4' energy: -21.382 flat angles P-C4'-P energy: -14.519 tors. eta vs tors. theta energy: -19.255 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: 6 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -210.947146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.947146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.947146 (E_RNA) where: Base-Base interactions energy: -114.792 where: short stacking energy: -76.517 Base-Backbone interact. energy: -0.045 local terms energy: -96.110258 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -19.862 flat angles C4'-P-C4' energy: -22.244 flat angles P-C4'-P energy: -9.885 tors. eta vs tors. theta energy: -20.920 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: 2 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -217.721768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.721768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.721768 (E_RNA) where: Base-Base interactions energy: -124.134 where: short stacking energy: -86.255 Base-Backbone interact. energy: -0.185 local terms energy: -93.403082 where: bonds (distance) C4'-P energy: -19.611 bonds (distance) P-C4' energy: -20.671 flat angles C4'-P-C4' energy: -19.288 flat angles P-C4'-P energy: -8.966 tors. eta vs tors. theta energy: -24.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -190.055045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.055045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.055045 (E_RNA) where: Base-Base interactions energy: -92.586 where: short stacking energy: -63.490 Base-Backbone interact. energy: -0.296 local terms energy: -97.173139 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -21.577 flat angles C4'-P-C4' energy: -20.095 flat angles P-C4'-P energy: -15.834 tors. eta vs tors. theta energy: -19.180 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: 5, replica: 3 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -182.044381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.044381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.044381 (E_RNA) where: Base-Base interactions energy: -95.814 where: short stacking energy: -61.059 Base-Backbone interact. energy: -0.093 local terms energy: -86.137696 where: bonds (distance) C4'-P energy: -17.839 bonds (distance) P-C4' energy: -17.984 flat angles C4'-P-C4' energy: -20.483 flat angles P-C4'-P energy: -16.611 tors. eta vs tors. theta energy: -13.221 Dist. restrs. and SS energy: 0.000 (S_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: 382 Temperature: 1.150000 Total energy: -172.201060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.201060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.215770 (E_RNA) where: Base-Base interactions energy: -93.302 where: short stacking energy: -59.779 Base-Backbone interact. energy: -0.230 local terms energy: -78.683951 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -17.858 flat angles C4'-P-C4' energy: -17.014 flat angles P-C4'-P energy: -10.427 tors. eta vs tors. theta energy: -11.427 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: 8 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -153.635173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.635173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.702940 (E_RNA) where: Base-Base interactions energy: -83.689 where: short stacking energy: -45.445 Base-Backbone interact. energy: -0.155 local terms energy: -69.858741 where: bonds (distance) C4'-P energy: -17.333 bonds (distance) P-C4' energy: -20.527 flat angles C4'-P-C4' energy: -17.908 flat angles P-C4'-P energy: -9.050 tors. eta vs tors. theta energy: -5.040 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: 382 Temperature: 1.250000 Total energy: -154.895742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.895742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.955007 (E_RNA) where: Base-Base interactions energy: -93.295 where: short stacking energy: -45.732 Base-Backbone interact. energy: 2.393 local terms energy: -64.053094 where: bonds (distance) C4'-P energy: -10.376 bonds (distance) P-C4' energy: -21.430 flat angles C4'-P-C4' energy: -18.972 flat angles P-C4'-P energy: -6.127 tors. eta vs tors. theta energy: -7.149 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: 9 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -142.135735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.135735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.225180 (E_RNA) where: Base-Base interactions energy: -75.917 where: short stacking energy: -44.028 Base-Backbone interact. energy: -0.600 local terms energy: -65.708228 where: bonds (distance) C4'-P energy: -19.819 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -18.383 flat angles P-C4'-P energy: -7.937 tors. eta vs tors. theta energy: -0.025 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: 10, replica: 7 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -137.719673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.719673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.725876 (E_RNA) where: Base-Base interactions energy: -74.541 where: short stacking energy: -42.664 Base-Backbone interact. energy: -1.045 local terms energy: -62.139773 where: bonds (distance) C4'-P energy: -13.416 bonds (distance) P-C4' energy: -15.039 flat angles C4'-P-C4' energy: -18.917 flat angles P-C4'-P energy: -7.781 tors. eta vs tors. theta energy: -6.986 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: 383 Temperature: 0.900000 Total energy: -226.524780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.524780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.632045 (E_RNA) where: Base-Base interactions energy: -126.616 where: short stacking energy: -81.829 Base-Backbone interact. energy: -0.112 local terms energy: -99.904603 where: bonds (distance) C4'-P energy: -21.663 bonds (distance) P-C4' energy: -19.858 flat angles C4'-P-C4' energy: -20.020 flat angles P-C4'-P energy: -13.601 tors. eta vs tors. theta energy: -24.763 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: 2, replica: 2 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -228.196862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.196862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.213821 (E_RNA) where: Base-Base interactions energy: -133.362 where: short stacking energy: -83.849 Base-Backbone interact. energy: -0.137 local terms energy: -94.715005 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -20.598 flat angles P-C4'-P energy: -10.531 tors. eta vs tors. theta energy: -19.629 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: 6 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -206.696294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.696294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.696294 (E_RNA) where: Base-Base interactions energy: -112.376 where: short stacking energy: -68.403 Base-Backbone interact. energy: 1.627 local terms energy: -95.947565 where: bonds (distance) C4'-P energy: -22.172 bonds (distance) P-C4' energy: -21.499 flat angles C4'-P-C4' energy: -19.011 flat angles P-C4'-P energy: -16.963 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: 4, replica: 3 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -192.656603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.656603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.714968 (E_RNA) where: Base-Base interactions energy: -105.573 where: short stacking energy: -65.486 Base-Backbone interact. energy: -0.150 local terms energy: -86.992123 where: bonds (distance) C4'-P energy: -15.905 bonds (distance) P-C4' energy: -18.679 flat angles C4'-P-C4' energy: -18.340 flat angles P-C4'-P energy: -12.239 tors. eta vs tors. theta energy: -21.828 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: 5, replica: 4 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -188.768176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.768176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.768176 (E_RNA) where: Base-Base interactions energy: -99.319 where: short stacking energy: -64.954 Base-Backbone interact. energy: -0.021 local terms energy: -89.427977 where: bonds (distance) C4'-P energy: -23.240 bonds (distance) P-C4' energy: -18.667 flat angles C4'-P-C4' energy: -16.753 flat angles P-C4'-P energy: -12.201 tors. eta vs tors. theta energy: -18.567 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: 6, replica: 8 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -187.173450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.173450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.179059 (E_RNA) where: Base-Base interactions energy: -102.878 where: short stacking energy: -65.650 Base-Backbone interact. energy: -0.192 local terms energy: -84.108943 where: bonds (distance) C4'-P energy: -16.248 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -22.029 flat angles P-C4'-P energy: -9.956 tors. eta vs tors. theta energy: -12.415 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: 5 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -159.537376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.537376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.077050 (E_RNA) where: Base-Base interactions energy: -86.412 where: short stacking energy: -46.421 Base-Backbone interact. energy: -0.263 local terms energy: -73.401952 where: bonds (distance) C4'-P energy: -15.036 bonds (distance) P-C4' energy: -21.395 flat angles C4'-P-C4' energy: -18.482 flat angles P-C4'-P energy: -11.467 tors. eta vs tors. theta energy: -7.022 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -152.604438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.604438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.624990 (E_RNA) where: Base-Base interactions energy: -80.356 where: short stacking energy: -47.358 Base-Backbone interact. energy: -0.065 local terms energy: -72.204010 where: bonds (distance) C4'-P energy: -19.924 bonds (distance) P-C4' energy: -17.990 flat angles C4'-P-C4' energy: -16.897 flat angles P-C4'-P energy: -10.803 tors. eta vs tors. theta energy: -6.591 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: 383 Temperature: 1.300000 Total energy: -146.163917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.163917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.248892 (E_RNA) where: Base-Base interactions energy: -78.999 where: short stacking energy: -47.245 Base-Backbone interact. energy: 1.565 local terms energy: -68.814699 where: bonds (distance) C4'-P energy: -11.629 bonds (distance) P-C4' energy: -23.952 flat angles C4'-P-C4' energy: -11.184 flat angles P-C4'-P energy: -13.807 tors. eta vs tors. theta energy: -8.243 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: 7 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -145.499121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.499121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.763936 (E_RNA) where: Base-Base interactions energy: -74.703 where: short stacking energy: -46.726 Base-Backbone interact. energy: -0.237 local terms energy: -70.823738 where: bonds (distance) C4'-P energy: -13.968 bonds (distance) P-C4' energy: -17.724 flat angles C4'-P-C4' energy: -19.931 flat angles P-C4'-P energy: -13.535 tors. eta vs tors. theta energy: -5.666 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: 1, replica: 1 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -232.737925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.737925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.777348 (E_RNA) where: Base-Base interactions energy: -126.023 where: short stacking energy: -79.179 Base-Backbone interact. energy: -0.111 local terms energy: -106.643164 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -22.884 flat angles C4'-P-C4' energy: -21.794 flat angles P-C4'-P energy: -17.230 tors. eta vs tors. theta energy: -23.544 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: 2 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -222.522085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.522085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.842081 (E_RNA) where: Base-Base interactions energy: -121.422 where: short stacking energy: -79.835 Base-Backbone interact. energy: -0.092 local terms energy: -101.327756 where: bonds (distance) C4'-P energy: -19.499 bonds (distance) P-C4' energy: -22.825 flat angles C4'-P-C4' energy: -20.628 flat angles P-C4'-P energy: -15.033 tors. eta vs tors. theta energy: -23.343 Dist. restrs. and SS energy: 0.320 (S_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: 384 Temperature: 1.000000 Total energy: -220.591118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.591118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.640356 (E_RNA) where: Base-Base interactions energy: -127.549 where: short stacking energy: -82.520 Base-Backbone interact. energy: 1.147 local terms energy: -94.238095 where: bonds (distance) C4'-P energy: -19.048 bonds (distance) P-C4' energy: -19.203 flat angles C4'-P-C4' energy: -23.145 flat angles P-C4'-P energy: -11.689 tors. eta vs tors. theta energy: -21.154 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: 384 Temperature: 1.050000 Total energy: -195.269045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.269045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.269045 (E_RNA) where: Base-Base interactions energy: -109.537 where: short stacking energy: -56.295 Base-Backbone interact. energy: 0.879 local terms energy: -86.611591 where: bonds (distance) C4'-P energy: -17.916 bonds (distance) P-C4' energy: -21.692 flat angles C4'-P-C4' energy: -17.191 flat angles P-C4'-P energy: -17.565 tors. eta vs tors. theta energy: -12.246 Dist. restrs. and SS energy: 0.000 (S_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: 384 Temperature: 1.100000 Total energy: -194.854580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.854580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.854580 (E_RNA) where: Base-Base interactions energy: -103.863 where: short stacking energy: -63.221 Base-Backbone interact. energy: -0.162 local terms energy: -90.829084 where: bonds (distance) C4'-P energy: -21.238 bonds (distance) P-C4' energy: -22.274 flat angles C4'-P-C4' energy: -20.451 flat angles P-C4'-P energy: -17.319 tors. eta vs tors. theta energy: -9.547 Dist. restrs. and SS energy: 0.000 (S_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: 384 Temperature: 1.150000 Total energy: -178.035748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.035748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.083182 (E_RNA) where: Base-Base interactions energy: -104.002 where: short stacking energy: -68.598 Base-Backbone interact. energy: -0.259 local terms energy: -73.822121 where: bonds (distance) C4'-P energy: -18.529 bonds (distance) P-C4' energy: -18.306 flat angles C4'-P-C4' energy: -16.860 flat angles P-C4'-P energy: -12.189 tors. eta vs tors. theta energy: -7.939 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: 7, replica: 9 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -168.412903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.412903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.412903 (E_RNA) where: Base-Base interactions energy: -83.238 where: short stacking energy: -52.800 Base-Backbone interact. energy: 0.095 local terms energy: -85.269430 where: bonds (distance) C4'-P energy: -17.612 bonds (distance) P-C4' energy: -21.585 flat angles C4'-P-C4' energy: -19.035 flat angles P-C4'-P energy: -13.773 tors. eta vs tors. theta energy: -13.266 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: 8, replica: 5 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -173.325907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.325907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.325907 (E_RNA) where: Base-Base interactions energy: -85.765 where: short stacking energy: -54.809 Base-Backbone interact. energy: -0.200 local terms energy: -87.361403 where: bonds (distance) C4'-P energy: -16.040 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -19.677 flat angles P-C4'-P energy: -12.433 tors. eta vs tors. theta energy: -15.504 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: 9, replica: 7 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -164.616331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.616331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.630457 (E_RNA) where: Base-Base interactions energy: -92.215 where: short stacking energy: -54.973 Base-Backbone interact. energy: 2.710 local terms energy: -75.125659 where: bonds (distance) C4'-P energy: -18.964 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -17.285 flat angles P-C4'-P energy: -13.022 tors. eta vs tors. theta energy: -10.433 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: 10 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -140.625181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.625181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.673030 (E_RNA) where: Base-Base interactions energy: -72.540 where: short stacking energy: -42.894 Base-Backbone interact. energy: -0.043 local terms energy: -68.089913 where: bonds (distance) C4'-P energy: -18.318 bonds (distance) P-C4' energy: -21.070 flat angles C4'-P-C4' energy: -11.106 flat angles P-C4'-P energy: -12.371 tors. eta vs tors. theta energy: -5.224 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: 1 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -244.606103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.606103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.895084 (E_RNA) where: Base-Base interactions energy: -147.421 where: short stacking energy: -90.274 Base-Backbone interact. energy: -0.137 local terms energy: -97.337369 where: bonds (distance) C4'-P energy: -17.055 bonds (distance) P-C4' energy: -20.755 flat angles C4'-P-C4' energy: -22.198 flat angles P-C4'-P energy: -12.971 tors. eta vs tors. theta energy: -24.358 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: 2, replica: 2 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -240.268241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.268241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.497736 (E_RNA) where: Base-Base interactions energy: -133.892 where: short stacking energy: -92.284 Base-Backbone interact. energy: -0.014 local terms energy: -106.591542 where: bonds (distance) C4'-P energy: -19.725 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -21.351 flat angles P-C4'-P energy: -14.324 tors. eta vs tors. theta energy: -27.916 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: 6 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -209.513866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.513866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.518760 (E_RNA) where: Base-Base interactions energy: -109.748 where: short stacking energy: -78.776 Base-Backbone interact. energy: -1.146 local terms energy: -98.625348 where: bonds (distance) C4'-P energy: -17.362 bonds (distance) P-C4' energy: -18.481 flat angles C4'-P-C4' energy: -24.328 flat angles P-C4'-P energy: -11.826 tors. eta vs tors. theta energy: -26.628 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: 4 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -206.646121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.646121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.646121 (E_RNA) where: Base-Base interactions energy: -115.282 where: short stacking energy: -81.085 Base-Backbone interact. energy: -0.124 local terms energy: -91.240214 where: bonds (distance) C4'-P energy: -20.660 bonds (distance) P-C4' energy: -20.321 flat angles C4'-P-C4' energy: -22.424 flat angles P-C4'-P energy: -6.102 tors. eta vs tors. theta energy: -21.732 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: 3 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -192.362508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.362508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.408477 (E_RNA) where: Base-Base interactions energy: -104.409 where: short stacking energy: -60.073 Base-Backbone interact. energy: -0.116 local terms energy: -87.883566 where: bonds (distance) C4'-P energy: -19.217 bonds (distance) P-C4' energy: -20.436 flat angles C4'-P-C4' energy: -22.104 flat angles P-C4'-P energy: -12.353 tors. eta vs tors. theta energy: -13.774 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: 8 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -169.273226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.273226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.275756 (E_RNA) where: Base-Base interactions energy: -83.301 where: short stacking energy: -50.660 Base-Backbone interact. energy: 0.578 local terms energy: -86.552754 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -19.157 flat angles C4'-P-C4' energy: -19.452 flat angles P-C4'-P energy: -17.518 tors. eta vs tors. theta energy: -7.007 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: 9 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -153.923896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.923896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.937486 (E_RNA) where: Base-Base interactions energy: -76.309 where: short stacking energy: -39.297 Base-Backbone interact. energy: -0.222 local terms energy: -77.406500 where: bonds (distance) C4'-P energy: -16.877 bonds (distance) P-C4' energy: -23.422 flat angles C4'-P-C4' energy: -17.927 flat angles P-C4'-P energy: -16.441 tors. eta vs tors. theta energy: -2.740 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: 7 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -150.578366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.578366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.601830 (E_RNA) where: Base-Base interactions energy: -89.880 where: short stacking energy: -54.356 Base-Backbone interact. energy: 0.633 local terms energy: -61.354395 where: bonds (distance) C4'-P energy: -16.282 bonds (distance) P-C4' energy: -15.803 flat angles C4'-P-C4' energy: -6.117 flat angles P-C4'-P energy: -15.850 tors. eta vs tors. theta energy: -7.303 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: 5 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -143.302258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.302258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.534779 (E_RNA) where: Base-Base interactions energy: -72.285 where: short stacking energy: -44.542 Base-Backbone interact. energy: -0.568 local terms energy: -70.682182 where: bonds (distance) C4'-P energy: -14.294 bonds (distance) P-C4' energy: -18.587 flat angles C4'-P-C4' energy: -17.015 flat angles P-C4'-P energy: -14.652 tors. eta vs tors. theta energy: -6.134 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: 10, replica: 10 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -152.122158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.122158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.577394 (E_RNA) where: Base-Base interactions energy: -77.741 where: short stacking energy: -52.668 Base-Backbone interact. energy: 1.239 local terms energy: -76.075672 where: bonds (distance) C4'-P energy: -16.928 bonds (distance) P-C4' energy: -19.639 flat angles C4'-P-C4' energy: -19.348 flat angles P-C4'-P energy: -15.804 tors. eta vs tors. theta energy: -4.356 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. 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: -246.578363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.578363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.578363 (E_RNA) where: Base-Base interactions energy: -139.629 where: short stacking energy: -91.628 Base-Backbone interact. energy: -0.202 local terms energy: -106.747133 where: bonds (distance) C4'-P energy: -23.613 bonds (distance) P-C4' energy: -21.358 flat angles C4'-P-C4' energy: -22.716 flat angles P-C4'-P energy: -15.508 tors. eta vs tors. theta energy: -23.551 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: 2, replica: 2 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -242.268114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.268114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.293499 (E_RNA) where: Base-Base interactions energy: -143.492 where: short stacking energy: -90.696 Base-Backbone interact. energy: -0.008 local terms energy: -98.793538 where: bonds (distance) C4'-P energy: -18.499 bonds (distance) P-C4' energy: -22.198 flat angles C4'-P-C4' energy: -19.260 flat angles P-C4'-P energy: -14.865 tors. eta vs tors. theta energy: -23.972 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: 386 Temperature: 1.000000 Total energy: -224.808242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.808242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.808242 (E_RNA) where: Base-Base interactions energy: -122.704 where: short stacking energy: -82.616 Base-Backbone interact. energy: -0.207 local terms energy: -101.897032 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -23.172 flat angles C4'-P-C4' energy: -20.867 flat angles P-C4'-P energy: -12.913 tors. eta vs tors. theta energy: -23.300 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: 4, replica: 6 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -192.915745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.915745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.961708 (E_RNA) where: Base-Base interactions energy: -98.414 where: short stacking energy: -58.761 Base-Backbone interact. energy: -0.189 local terms energy: -94.358315 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -19.214 flat angles P-C4'-P energy: -16.831 tors. eta vs tors. theta energy: -12.919 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: 8 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -191.913456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.913456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.917269 (E_RNA) where: Base-Base interactions energy: -105.462 where: short stacking energy: -69.438 Base-Backbone interact. energy: -0.090 local terms energy: -86.365251 where: bonds (distance) C4'-P energy: -21.122 bonds (distance) P-C4' energy: -17.744 flat angles C4'-P-C4' energy: -19.617 flat angles P-C4'-P energy: -13.084 tors. eta vs tors. theta energy: -14.799 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: 3 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -175.591364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.591364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.598401 (E_RNA) where: Base-Base interactions energy: -84.716 where: short stacking energy: -56.149 Base-Backbone interact. energy: -0.028 local terms energy: -90.854340 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -23.669 flat angles C4'-P-C4' energy: -21.125 flat angles P-C4'-P energy: -14.287 tors. eta vs tors. theta energy: -9.443 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: 7, replica: 7 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -165.683640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.683640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.845189 (E_RNA) where: Base-Base interactions energy: -87.361 where: short stacking energy: -49.874 Base-Backbone interact. energy: -0.255 local terms energy: -78.229519 where: bonds (distance) C4'-P energy: -15.213 bonds (distance) P-C4' energy: -18.400 flat angles C4'-P-C4' energy: -18.416 flat angles P-C4'-P energy: -17.863 tors. eta vs tors. theta energy: -8.337 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: 8, replica: 9 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -159.508363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.508363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.508363 (E_RNA) where: Base-Base interactions energy: -81.009 where: short stacking energy: -50.394 Base-Backbone interact. energy: -0.148 local terms energy: -78.351272 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -21.657 flat angles C4'-P-C4' energy: -14.888 flat angles P-C4'-P energy: -7.212 tors. eta vs tors. theta energy: -12.704 Dist. restrs. and SS energy: -0.000 (S_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: -148.311068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.311068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.343118 (E_RNA) where: Base-Base interactions energy: -85.623 where: short stacking energy: -39.212 Base-Backbone interact. energy: -0.193 local terms energy: -62.527301 where: bonds (distance) C4'-P energy: -19.318 bonds (distance) P-C4' energy: -19.908 flat angles C4'-P-C4' energy: -11.329 flat angles P-C4'-P energy: -10.244 tors. eta vs tors. theta energy: -1.728 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: 10, replica: 5 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -144.310364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.310364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.564779 (E_RNA) where: Base-Base interactions energy: -74.997 where: short stacking energy: -45.255 Base-Backbone interact. energy: -0.203 local terms energy: -69.364409 where: bonds (distance) C4'-P energy: -18.840 bonds (distance) P-C4' energy: -18.264 flat angles C4'-P-C4' energy: -18.679 flat angles P-C4'-P energy: -13.885 tors. eta vs tors. theta energy: 0.304 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: 1 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -226.165333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.165333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.165333 (E_RNA) where: Base-Base interactions energy: -130.324 where: short stacking energy: -80.323 Base-Backbone interact. energy: 0.340 local terms energy: -96.180504 where: bonds (distance) C4'-P energy: -17.032 bonds (distance) P-C4' energy: -21.022 flat angles C4'-P-C4' energy: -20.796 flat angles P-C4'-P energy: -13.739 tors. eta vs tors. theta energy: -23.591 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: 2, replica: 4 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -222.187823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.187823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.187823 (E_RNA) where: Base-Base interactions energy: -123.073 where: short stacking energy: -78.938 Base-Backbone interact. energy: -0.551 local terms energy: -98.564160 where: bonds (distance) C4'-P energy: -18.324 bonds (distance) P-C4' energy: -17.280 flat angles C4'-P-C4' energy: -24.470 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: -19.916 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: 2 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -209.900041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.900041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.948863 (E_RNA) where: Base-Base interactions energy: -117.726 where: short stacking energy: -67.701 Base-Backbone interact. energy: -0.602 local terms energy: -91.621001 where: bonds (distance) C4'-P energy: -16.496 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -20.139 flat angles P-C4'-P energy: -13.008 tors. eta vs tors. theta energy: -19.715 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: 6 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -197.680062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.680062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.680062 (E_RNA) where: Base-Base interactions energy: -106.898 where: short stacking energy: -75.979 Base-Backbone interact. energy: -0.015 local terms energy: -90.766845 where: bonds (distance) C4'-P energy: -21.671 bonds (distance) P-C4' energy: -17.534 flat angles C4'-P-C4' energy: -17.522 flat angles P-C4'-P energy: -15.587 tors. eta vs tors. theta energy: -18.452 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: 8 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -171.868210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.868210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.868210 (E_RNA) where: Base-Base interactions energy: -89.772 where: short stacking energy: -57.741 Base-Backbone interact. energy: -0.050 local terms energy: -82.046001 where: bonds (distance) C4'-P energy: -18.351 bonds (distance) P-C4' energy: -20.935 flat angles C4'-P-C4' energy: -21.489 flat angles P-C4'-P energy: -14.963 tors. eta vs tors. theta energy: -6.308 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. 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: -164.830418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.830418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.830418 (E_RNA) where: Base-Base interactions energy: -89.329 where: short stacking energy: -51.232 Base-Backbone interact. energy: -0.191 local terms energy: -75.309868 where: bonds (distance) C4'-P energy: -18.185 bonds (distance) P-C4' energy: -19.799 flat angles C4'-P-C4' energy: -17.218 flat angles P-C4'-P energy: -12.222 tors. eta vs tors. theta energy: -7.885 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -165.702053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.702053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.021923 (E_RNA) where: Base-Base interactions energy: -83.302 where: short stacking energy: -58.434 Base-Backbone interact. energy: -0.146 local terms energy: -82.574176 where: bonds (distance) C4'-P energy: -15.614 bonds (distance) P-C4' energy: -21.418 flat angles C4'-P-C4' energy: -21.267 flat angles P-C4'-P energy: -6.483 tors. eta vs tors. theta energy: -17.793 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. 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: -149.215356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.215356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.266860 (E_RNA) where: Base-Base interactions energy: -79.431 where: short stacking energy: -45.153 Base-Backbone interact. energy: -1.013 local terms energy: -68.822962 where: bonds (distance) C4'-P energy: -17.565 bonds (distance) P-C4' energy: -21.596 flat angles C4'-P-C4' energy: -9.063 flat angles P-C4'-P energy: -12.959 tors. eta vs tors. theta energy: -7.640 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: 9 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -156.950171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.950171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.001515 (E_RNA) where: Base-Base interactions energy: -82.982 where: short stacking energy: -48.643 Base-Backbone interact. energy: -0.561 local terms energy: -73.459268 where: bonds (distance) C4'-P energy: -13.575 bonds (distance) P-C4' energy: -19.827 flat angles C4'-P-C4' energy: -19.333 flat angles P-C4'-P energy: -12.993 tors. eta vs tors. theta energy: -7.732 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: 5 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -139.312508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.312508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.312508 (E_RNA) where: Base-Base interactions energy: -76.019 where: short stacking energy: -39.733 Base-Backbone interact. energy: 0.269 local terms energy: -63.562641 where: bonds (distance) C4'-P energy: -13.551 bonds (distance) P-C4' energy: -17.483 flat angles C4'-P-C4' energy: -17.039 flat angles P-C4'-P energy: -9.171 tors. eta vs tors. theta energy: -6.318 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: 1, replica: 1 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -243.021132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.021132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.021132 (E_RNA) where: Base-Base interactions energy: -140.780 where: short stacking energy: -90.538 Base-Backbone interact. energy: 1.102 local terms energy: -103.343350 where: bonds (distance) C4'-P energy: -21.679 bonds (distance) P-C4' energy: -18.992 flat angles C4'-P-C4' energy: -19.573 flat angles P-C4'-P energy: -14.102 tors. eta vs tors. theta energy: -28.997 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -218.240958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.240958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.274078 (E_RNA) where: Base-Base interactions energy: -116.038 where: short stacking energy: -74.258 Base-Backbone interact. energy: -0.143 local terms energy: -102.093847 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -20.756 flat angles C4'-P-C4' energy: -22.006 flat angles P-C4'-P energy: -16.964 tors. eta vs tors. theta energy: -19.338 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: 2 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -228.353974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.353974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.353974 (E_RNA) where: Base-Base interactions energy: -128.428 where: short stacking energy: -77.549 Base-Backbone interact. energy: -0.207 local terms energy: -99.718634 where: bonds (distance) C4'-P energy: -15.437 bonds (distance) P-C4' energy: -18.507 flat angles C4'-P-C4' energy: -21.424 flat angles P-C4'-P energy: -16.837 tors. eta vs tors. theta energy: -27.514 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: 4, replica: 6 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -182.904162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.904162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.943114 (E_RNA) where: Base-Base interactions energy: -93.304 where: short stacking energy: -55.234 Base-Backbone interact. energy: -0.122 local terms energy: -89.516892 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -24.035 flat angles C4'-P-C4' energy: -19.251 flat angles P-C4'-P energy: -12.660 tors. eta vs tors. theta energy: -11.535 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: 7 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -183.010986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.010986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.064058 (E_RNA) where: Base-Base interactions energy: -105.196 where: short stacking energy: -65.336 Base-Backbone interact. energy: -0.657 local terms energy: -77.211873 where: bonds (distance) C4'-P energy: -18.936 bonds (distance) P-C4' energy: -17.157 flat angles C4'-P-C4' energy: -17.874 flat angles P-C4'-P energy: -15.058 tors. eta vs tors. theta energy: -8.187 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: 388 Temperature: 1.150000 Total energy: -179.997591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.997591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.103282 (E_RNA) where: Base-Base interactions energy: -99.509 where: short stacking energy: -69.578 Base-Backbone interact. energy: -0.205 local terms energy: -80.389187 where: bonds (distance) C4'-P energy: -17.154 bonds (distance) P-C4' energy: -20.629 flat angles C4'-P-C4' energy: -12.792 flat angles P-C4'-P energy: -12.486 tors. eta vs tors. theta energy: -17.329 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: 10 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -165.179504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.179504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.275615 (E_RNA) where: Base-Base interactions energy: -91.847 where: short stacking energy: -56.731 Base-Backbone interact. energy: 2.191 local terms energy: -75.619675 where: bonds (distance) C4'-P energy: -17.320 bonds (distance) P-C4' energy: -17.207 flat angles C4'-P-C4' energy: -19.223 flat angles P-C4'-P energy: -11.751 tors. eta vs tors. theta energy: -10.119 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: 8, replica: 3 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -149.433491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.433491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.892855 (E_RNA) where: Base-Base interactions energy: -77.058 where: short stacking energy: -50.625 Base-Backbone interact. energy: -0.294 local terms energy: -72.540526 where: bonds (distance) C4'-P energy: -19.292 bonds (distance) P-C4' energy: -16.521 flat angles C4'-P-C4' energy: -15.716 flat angles P-C4'-P energy: -12.791 tors. eta vs tors. theta energy: -8.220 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: 5 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -148.359427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.359427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.369864 (E_RNA) where: Base-Base interactions energy: -75.381 where: short stacking energy: -43.711 Base-Backbone interact. energy: 1.600 local terms energy: -74.588026 where: bonds (distance) C4'-P energy: -14.906 bonds (distance) P-C4' energy: -19.788 flat angles C4'-P-C4' energy: -20.652 flat angles P-C4'-P energy: -8.596 tors. eta vs tors. theta energy: -10.646 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: 9 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -150.647456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.647456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.725978 (E_RNA) where: Base-Base interactions energy: -75.134 where: short stacking energy: -46.516 Base-Backbone interact. energy: 0.132 local terms energy: -75.724834 where: bonds (distance) C4'-P energy: -18.096 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -5.850 flat angles P-C4'-P energy: -15.374 tors. eta vs tors. theta energy: -14.504 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: 1, replica: 1 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -217.135486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.135486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.145514 (E_RNA) where: Base-Base interactions energy: -117.849 where: short stacking energy: -76.825 Base-Backbone interact. energy: 0.163 local terms energy: -99.459308 where: bonds (distance) C4'-P energy: -19.578 bonds (distance) P-C4' energy: -20.341 flat angles C4'-P-C4' energy: -23.047 flat angles P-C4'-P energy: -16.297 tors. eta vs tors. theta energy: -20.197 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: 2 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -226.177679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.177679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.194280 (E_RNA) where: Base-Base interactions energy: -130.935 where: short stacking energy: -82.580 Base-Backbone interact. energy: -0.148 local terms energy: -95.111390 where: bonds (distance) C4'-P energy: -20.306 bonds (distance) P-C4' energy: -20.025 flat angles C4'-P-C4' energy: -20.278 flat angles P-C4'-P energy: -13.030 tors. eta vs tors. theta energy: -21.473 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: 389 Temperature: 1.000000 Total energy: -214.093241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.093241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.120122 (E_RNA) where: Base-Base interactions energy: -122.838 where: short stacking energy: -79.172 Base-Backbone interact. energy: -0.017 local terms energy: -91.265923 where: bonds (distance) C4'-P energy: -22.271 bonds (distance) P-C4' energy: -20.892 flat angles C4'-P-C4' energy: -21.475 flat angles P-C4'-P energy: -9.943 tors. eta vs tors. theta energy: -16.684 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: 389 Temperature: 1.050000 Total energy: -201.506395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.506395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.573284 (E_RNA) where: Base-Base interactions energy: -109.177 where: short stacking energy: -73.862 Base-Backbone interact. energy: -0.048 local terms energy: -92.348078 where: bonds (distance) C4'-P energy: -20.021 bonds (distance) P-C4' energy: -19.467 flat angles C4'-P-C4' energy: -16.140 flat angles P-C4'-P energy: -14.825 tors. eta vs tors. theta energy: -21.895 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: 5, replica: 6 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -177.324631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.324631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.526409 (E_RNA) where: Base-Base interactions energy: -98.675 where: short stacking energy: -51.529 Base-Backbone interact. energy: -0.366 local terms energy: -78.485376 where: bonds (distance) C4'-P energy: -14.983 bonds (distance) P-C4' energy: -21.478 flat angles C4'-P-C4' energy: -19.596 flat angles P-C4'-P energy: -18.016 tors. eta vs tors. theta energy: -4.412 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: 6, replica: 10 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -173.715978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.715978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.872956 (E_RNA) where: Base-Base interactions energy: -92.360 where: short stacking energy: -54.755 Base-Backbone interact. energy: 2.250 local terms energy: -83.763899 where: bonds (distance) C4'-P energy: -17.694 bonds (distance) P-C4' energy: -21.602 flat angles C4'-P-C4' energy: -18.314 flat angles P-C4'-P energy: -12.872 tors. eta vs tors. theta energy: -13.282 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: 389 Temperature: 1.200000 Total energy: -161.175366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.175366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.175366 (E_RNA) where: Base-Base interactions energy: -83.200 where: short stacking energy: -46.961 Base-Backbone interact. energy: -0.296 local terms energy: -77.678562 where: bonds (distance) C4'-P energy: -17.295 bonds (distance) P-C4' energy: -21.128 flat angles C4'-P-C4' energy: -19.215 flat angles P-C4'-P energy: -13.572 tors. eta vs tors. theta energy: -6.468 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: 8, replica: 5 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -160.473965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.473965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.475844 (E_RNA) where: Base-Base interactions energy: -84.862 where: short stacking energy: -56.608 Base-Backbone interact. energy: -0.458 local terms energy: -75.155301 where: bonds (distance) C4'-P energy: -18.434 bonds (distance) P-C4' energy: -22.673 flat angles C4'-P-C4' energy: -13.407 flat angles P-C4'-P energy: -11.014 tors. eta vs tors. theta energy: -9.628 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: 9, replica: 3 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -142.646472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.646472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.646472 (E_RNA) where: Base-Base interactions energy: -73.674 where: short stacking energy: -39.650 Base-Backbone interact. energy: -0.096 local terms energy: -68.876408 where: bonds (distance) C4'-P energy: -15.797 bonds (distance) P-C4' energy: -21.075 flat angles C4'-P-C4' energy: -14.422 flat angles P-C4'-P energy: -8.264 tors. eta vs tors. theta energy: -9.318 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: 10, replica: 9 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -144.717719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.717719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.733257 (E_RNA) where: Base-Base interactions energy: -77.476 where: short stacking energy: -45.741 Base-Backbone interact. energy: -0.857 local terms energy: -66.400686 where: bonds (distance) C4'-P energy: -14.970 bonds (distance) P-C4' energy: -17.331 flat angles C4'-P-C4' energy: -16.817 flat angles P-C4'-P energy: -11.372 tors. eta vs tors. theta energy: -5.910 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: 1 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -220.114802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.114802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.172480 (E_RNA) where: Base-Base interactions energy: -124.819 where: short stacking energy: -81.085 Base-Backbone interact. energy: -0.151 local terms energy: -95.202511 where: bonds (distance) C4'-P energy: -17.554 bonds (distance) P-C4' energy: -24.625 flat angles C4'-P-C4' energy: -19.747 flat angles P-C4'-P energy: -10.328 tors. eta vs tors. theta energy: -22.949 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: 2 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -219.234789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.234789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.234789 (E_RNA) where: Base-Base interactions energy: -116.275 where: short stacking energy: -77.362 Base-Backbone interact. energy: -0.148 local terms energy: -102.811625 where: bonds (distance) C4'-P energy: -20.947 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -22.768 flat angles P-C4'-P energy: -12.202 tors. eta vs tors. theta energy: -23.684 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: 7 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -213.583303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.583303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.583303 (E_RNA) where: Base-Base interactions energy: -118.558 where: short stacking energy: -73.843 Base-Backbone interact. energy: -0.101 local terms energy: -94.924759 where: bonds (distance) C4'-P energy: -21.513 bonds (distance) P-C4' energy: -19.813 flat angles C4'-P-C4' energy: -22.495 flat angles P-C4'-P energy: -13.493 tors. eta vs tors. theta energy: -17.611 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: 4, replica: 4 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -196.726019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.726019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.739157 (E_RNA) where: Base-Base interactions energy: -109.350 where: short stacking energy: -64.594 Base-Backbone interact. energy: -0.109 local terms energy: -87.280899 where: bonds (distance) C4'-P energy: -21.120 bonds (distance) P-C4' energy: -20.132 flat angles C4'-P-C4' energy: -20.957 flat angles P-C4'-P energy: -7.964 tors. eta vs tors. theta energy: -17.108 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: 390 Temperature: 1.100000 Total energy: -179.398644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.398644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.398644 (E_RNA) where: Base-Base interactions energy: -88.808 where: short stacking energy: -53.539 Base-Backbone interact. energy: -0.151 local terms energy: -90.439737 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -20.648 flat angles C4'-P-C4' energy: -19.250 flat angles P-C4'-P energy: -17.547 tors. eta vs tors. theta energy: -11.137 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: 6, replica: 10 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -170.693988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.693988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.695349 (E_RNA) where: Base-Base interactions energy: -96.139 where: short stacking energy: -53.136 Base-Backbone interact. energy: -0.243 local terms energy: -74.313674 where: bonds (distance) C4'-P energy: -15.623 bonds (distance) P-C4' energy: -19.867 flat angles C4'-P-C4' energy: -22.056 flat angles P-C4'-P energy: -7.853 tors. eta vs tors. theta energy: -8.915 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: 390 Temperature: 1.200000 Total energy: -157.963188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.963188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.963188 (E_RNA) where: Base-Base interactions energy: -78.916 where: short stacking energy: -47.703 Base-Backbone interact. energy: -0.967 local terms energy: -78.080059 where: bonds (distance) C4'-P energy: -18.059 bonds (distance) P-C4' energy: -21.764 flat angles C4'-P-C4' energy: -19.049 flat angles P-C4'-P energy: -10.931 tors. eta vs tors. theta energy: -8.276 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: 8, replica: 8 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -148.289868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.289868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.372284 (E_RNA) where: Base-Base interactions energy: -70.043 where: short stacking energy: -42.252 Base-Backbone interact. energy: 1.556 local terms energy: -79.885619 where: bonds (distance) C4'-P energy: -13.680 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -18.253 flat angles P-C4'-P energy: -12.459 tors. eta vs tors. theta energy: -11.950 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: 9 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -144.343755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.343755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.450104 (E_RNA) where: Base-Base interactions energy: -67.883 where: short stacking energy: -38.257 Base-Backbone interact. energy: -0.297 local terms energy: -76.270210 where: bonds (distance) C4'-P energy: -23.927 bonds (distance) P-C4' energy: -19.236 flat angles C4'-P-C4' energy: -18.497 flat angles P-C4'-P energy: -13.598 tors. eta vs tors. theta energy: -1.011 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: 10, replica: 3 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -132.324652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.324652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.324652 (E_RNA) where: Base-Base interactions energy: -64.536 where: short stacking energy: -31.185 Base-Backbone interact. energy: -0.398 local terms energy: -67.390896 where: bonds (distance) C4'-P energy: -14.588 bonds (distance) P-C4' energy: -20.257 flat angles C4'-P-C4' energy: -20.299 flat angles P-C4'-P energy: -6.887 tors. eta vs tors. theta energy: -5.359 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: 1, replica: 1 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -235.813999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.813999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.813999 (E_RNA) where: Base-Base interactions energy: -134.136 where: short stacking energy: -85.625 Base-Backbone interact. energy: 1.650 local terms energy: -103.328581 where: bonds (distance) C4'-P energy: -15.468 bonds (distance) P-C4' energy: -22.119 flat angles C4'-P-C4' energy: -25.381 flat angles P-C4'-P energy: -16.343 tors. eta vs tors. theta energy: -24.017 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: 2 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -225.743043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.743043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.743043 (E_RNA) where: Base-Base interactions energy: -125.035 where: short stacking energy: -77.332 Base-Backbone interact. energy: -0.515 local terms energy: -100.193437 where: bonds (distance) C4'-P energy: -17.744 bonds (distance) P-C4' energy: -22.290 flat angles C4'-P-C4' energy: -24.010 flat angles P-C4'-P energy: -16.048 tors. eta vs tors. theta energy: -20.101 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: 3, replica: 7 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -213.889415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.889415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.889415 (E_RNA) where: Base-Base interactions energy: -120.250 where: short stacking energy: -78.050 Base-Backbone interact. energy: -0.179 local terms energy: -93.460818 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -14.398 flat angles C4'-P-C4' energy: -21.505 flat angles P-C4'-P energy: -13.312 tors. eta vs tors. theta energy: -22.502 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: 4, replica: 6 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -183.438675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.438675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.438675 (E_RNA) where: Base-Base interactions energy: -102.155 where: short stacking energy: -59.957 Base-Backbone interact. energy: -0.153 local terms energy: -81.130618 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -16.852 flat angles C4'-P-C4' energy: -21.407 flat angles P-C4'-P energy: -13.616 tors. eta vs tors. theta energy: -8.622 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: 5, replica: 4 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -186.603463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.603463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.642884 (E_RNA) where: Base-Base interactions energy: -99.837 where: short stacking energy: -58.194 Base-Backbone interact. energy: -0.311 local terms energy: -86.494359 where: bonds (distance) C4'-P energy: -18.553 bonds (distance) P-C4' energy: -19.162 flat angles C4'-P-C4' energy: -20.836 flat angles P-C4'-P energy: -14.982 tors. eta vs tors. theta energy: -12.961 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: 6, replica: 10 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -167.589157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.589157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.680864 (E_RNA) where: Base-Base interactions energy: -79.210 where: short stacking energy: -46.447 Base-Backbone interact. energy: -0.546 local terms energy: -87.924106 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -20.424 flat angles C4'-P-C4' energy: -21.116 flat angles P-C4'-P energy: -10.533 tors. eta vs tors. theta energy: -13.839 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: 5 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -166.943423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.943423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.943423 (E_RNA) where: Base-Base interactions energy: -87.767 where: short stacking energy: -58.358 Base-Backbone interact. energy: -0.315 local terms energy: -78.860969 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -20.944 flat angles C4'-P-C4' energy: -21.801 flat angles P-C4'-P energy: -8.944 tors. eta vs tors. theta energy: -5.898 Dist. restrs. and SS energy: -0.000 (S_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: -155.380671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.380671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.453018 (E_RNA) where: Base-Base interactions energy: -84.678 where: short stacking energy: -51.832 Base-Backbone interact. energy: -0.069 local terms energy: -70.705944 where: bonds (distance) C4'-P energy: -15.929 bonds (distance) P-C4' energy: -21.033 flat angles C4'-P-C4' energy: -14.242 flat angles P-C4'-P energy: -12.468 tors. eta vs tors. theta energy: -7.034 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: 9, replica: 8 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -140.223522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.223522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.613451 (E_RNA) where: Base-Base interactions energy: -72.343 where: short stacking energy: -45.366 Base-Backbone interact. energy: -0.215 local terms energy: -68.054864 where: bonds (distance) C4'-P energy: -18.135 bonds (distance) P-C4' energy: -19.157 flat angles C4'-P-C4' energy: -16.350 flat angles P-C4'-P energy: -7.042 tors. eta vs tors. theta energy: -7.370 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -140.470306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.470306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.690017 (E_RNA) where: Base-Base interactions energy: -78.090 where: short stacking energy: -41.542 Base-Backbone interact. energy: -0.506 local terms energy: -62.094570 where: bonds (distance) C4'-P energy: -17.309 bonds (distance) P-C4' energy: -16.259 flat angles C4'-P-C4' energy: -6.281 flat angles P-C4'-P energy: -14.496 tors. eta vs tors. theta energy: -7.749 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: 2 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -242.003594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.003594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.024826 (E_RNA) where: Base-Base interactions energy: -135.132 where: short stacking energy: -90.077 Base-Backbone interact. energy: 0.007 local terms energy: -106.899765 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -20.398 flat angles C4'-P-C4' energy: -20.318 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -22.525 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: 1 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -207.549389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.549389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.810715 (E_RNA) where: Base-Base interactions energy: -111.764 where: short stacking energy: -69.750 Base-Backbone interact. energy: -1.148 local terms energy: -94.898213 where: bonds (distance) C4'-P energy: -23.122 bonds (distance) P-C4' energy: -22.111 flat angles C4'-P-C4' energy: -22.157 flat angles P-C4'-P energy: -10.607 tors. eta vs tors. theta energy: -16.901 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: 3, replica: 7 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -224.259061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.259061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.405703 (E_RNA) where: Base-Base interactions energy: -131.627 where: short stacking energy: -94.378 Base-Backbone interact. energy: 0.663 local terms energy: -93.442251 where: bonds (distance) C4'-P energy: -20.396 bonds (distance) P-C4' energy: -19.952 flat angles C4'-P-C4' energy: -22.719 flat angles P-C4'-P energy: -9.236 tors. eta vs tors. theta energy: -21.139 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: 4, replica: 6 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -192.858041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.858041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.010107 (E_RNA) where: Base-Base interactions energy: -108.013 where: short stacking energy: -68.147 Base-Backbone interact. energy: -0.090 local terms energy: -84.906550 where: bonds (distance) C4'-P energy: -14.516 bonds (distance) P-C4' energy: -20.495 flat angles C4'-P-C4' energy: -23.096 flat angles P-C4'-P energy: -8.886 tors. eta vs tors. theta energy: -17.913 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: 5, replica: 4 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -189.295227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.295227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.295227 (E_RNA) where: Base-Base interactions energy: -104.024 where: short stacking energy: -71.292 Base-Backbone interact. energy: -0.040 local terms energy: -85.231171 where: bonds (distance) C4'-P energy: -19.924 bonds (distance) P-C4' energy: -20.547 flat angles C4'-P-C4' energy: -14.526 flat angles P-C4'-P energy: -13.262 tors. eta vs tors. theta energy: -16.972 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: 6, replica: 10 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -168.538620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.538620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.538620 (E_RNA) where: Base-Base interactions energy: -89.543 where: short stacking energy: -54.441 Base-Backbone interact. energy: -0.469 local terms energy: -78.527078 where: bonds (distance) C4'-P energy: -15.085 bonds (distance) P-C4' energy: -17.880 flat angles C4'-P-C4' energy: -16.547 flat angles P-C4'-P energy: -15.682 tors. eta vs tors. theta energy: -13.333 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: 7, replica: 9 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -184.507537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.507537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.521980 (E_RNA) where: Base-Base interactions energy: -96.558 where: short stacking energy: -60.176 Base-Backbone interact. energy: -0.453 local terms energy: -87.510881 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -18.767 flat angles C4'-P-C4' energy: -12.493 flat angles P-C4'-P energy: -15.416 tors. eta vs tors. theta energy: -19.202 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: 392 Temperature: 1.250000 Total energy: -166.072024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.072024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.575569 (E_RNA) where: Base-Base interactions energy: -99.297 where: short stacking energy: -58.381 Base-Backbone interact. energy: 1.681 local terms energy: -68.959455 where: bonds (distance) C4'-P energy: -13.591 bonds (distance) P-C4' energy: -18.620 flat angles C4'-P-C4' energy: -19.841 flat angles P-C4'-P energy: -8.831 tors. eta vs tors. theta energy: -8.077 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -148.220935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.220935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.268295 (E_RNA) where: Base-Base interactions energy: -67.079 where: short stacking energy: -40.048 Base-Backbone interact. energy: -0.260 local terms energy: -80.929116 where: bonds (distance) C4'-P energy: -19.830 bonds (distance) P-C4' energy: -21.409 flat angles C4'-P-C4' energy: -17.945 flat angles P-C4'-P energy: -14.420 tors. eta vs tors. theta energy: -7.325 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: 8 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -138.831972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.831972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.868338 (E_RNA) where: Base-Base interactions energy: -71.215 where: short stacking energy: -40.543 Base-Backbone interact. energy: -0.577 local terms energy: -67.076422 where: bonds (distance) C4'-P energy: -13.994 bonds (distance) P-C4' energy: -15.711 flat angles C4'-P-C4' energy: -17.057 flat angles P-C4'-P energy: -14.932 tors. eta vs tors. theta energy: -5.383 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: 2 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -223.998438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.998438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.130583 (E_RNA) where: Base-Base interactions energy: -121.636 where: short stacking energy: -78.500 Base-Backbone interact. energy: -0.070 local terms energy: -102.424547 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -18.857 flat angles C4'-P-C4' energy: -21.176 flat angles P-C4'-P energy: -14.197 tors. eta vs tors. theta energy: -25.412 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: 7 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -222.389296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.389296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.392594 (E_RNA) where: Base-Base interactions energy: -123.271 where: short stacking energy: -76.016 Base-Backbone interact. energy: -0.430 local terms energy: -98.691408 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -22.553 flat angles C4'-P-C4' energy: -17.416 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -17.278 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: 1 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -219.343895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.343895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.343895 (E_RNA) where: Base-Base interactions energy: -118.054 where: short stacking energy: -76.234 Base-Backbone interact. energy: 0.305 local terms energy: -101.594656 where: bonds (distance) C4'-P energy: -20.276 bonds (distance) P-C4' energy: -20.354 flat angles C4'-P-C4' energy: -18.902 flat angles P-C4'-P energy: -16.222 tors. eta vs tors. theta energy: -25.841 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: 6 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -200.010377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.010377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.043435 (E_RNA) where: Base-Base interactions energy: -107.355 where: short stacking energy: -61.868 Base-Backbone interact. energy: -0.386 local terms energy: -92.303107 where: bonds (distance) C4'-P energy: -21.863 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -19.322 flat angles P-C4'-P energy: -10.925 tors. eta vs tors. theta energy: -17.366 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: 4 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -193.280702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.280702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.280702 (E_RNA) where: Base-Base interactions energy: -106.581 where: short stacking energy: -59.705 Base-Backbone interact. energy: -0.130 local terms energy: -86.569369 where: bonds (distance) C4'-P energy: -15.622 bonds (distance) P-C4' energy: -16.390 flat angles C4'-P-C4' energy: -23.204 flat angles P-C4'-P energy: -15.067 tors. eta vs tors. theta energy: -16.287 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: 6, replica: 10 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -186.176530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.176530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.256559 (E_RNA) where: Base-Base interactions energy: -101.640 where: short stacking energy: -58.905 Base-Backbone interact. energy: -0.185 local terms energy: -84.431825 where: bonds (distance) C4'-P energy: -17.474 bonds (distance) P-C4' energy: -20.658 flat angles C4'-P-C4' energy: -20.564 flat angles P-C4'-P energy: -11.273 tors. eta vs tors. theta energy: -14.463 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: 7, replica: 9 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -166.358170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.358170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.358170 (E_RNA) where: Base-Base interactions energy: -103.167 where: short stacking energy: -55.895 Base-Backbone interact. energy: 1.744 local terms energy: -64.935027 where: bonds (distance) C4'-P energy: -12.272 bonds (distance) P-C4' energy: -14.842 flat angles C4'-P-C4' energy: -15.246 flat angles P-C4'-P energy: -14.072 tors. eta vs tors. theta energy: -8.503 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: 8, replica: 3 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -148.546771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.546771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.557529 (E_RNA) where: Base-Base interactions energy: -76.425 where: short stacking energy: -37.042 Base-Backbone interact. energy: 0.871 local terms energy: -73.003668 where: bonds (distance) C4'-P energy: -17.571 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -16.881 flat angles P-C4'-P energy: -10.123 tors. eta vs tors. theta energy: -7.108 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: 5 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -142.877660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.877660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.877660 (E_RNA) where: Base-Base interactions energy: -72.401 where: short stacking energy: -43.847 Base-Backbone interact. energy: 0.387 local terms energy: -70.863467 where: bonds (distance) C4'-P energy: -11.831 bonds (distance) P-C4' energy: -17.620 flat angles C4'-P-C4' energy: -20.030 flat angles P-C4'-P energy: -15.174 tors. eta vs tors. theta energy: -6.208 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: 8 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -160.398134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.398134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.433750 (E_RNA) where: Base-Base interactions energy: -82.939 where: short stacking energy: -44.242 Base-Backbone interact. energy: -0.188 local terms energy: -77.307020 where: bonds (distance) C4'-P energy: -14.209 bonds (distance) P-C4' energy: -17.413 flat angles C4'-P-C4' energy: -17.814 flat angles P-C4'-P energy: -15.858 tors. eta vs tors. theta energy: -12.013 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: 394 Temperature: 0.900000 Total energy: -232.208474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.208474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.238991 (E_RNA) where: Base-Base interactions energy: -126.766 where: short stacking energy: -80.031 Base-Backbone interact. energy: -0.062 local terms energy: -105.411050 where: bonds (distance) C4'-P energy: -23.265 bonds (distance) P-C4' energy: -22.239 flat angles C4'-P-C4' energy: -25.483 flat angles P-C4'-P energy: -15.579 tors. eta vs tors. theta energy: -18.844 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: 2 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -226.399263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.399263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.411477 (E_RNA) where: Base-Base interactions energy: -127.816 where: short stacking energy: -80.976 Base-Backbone interact. energy: -0.039 local terms energy: -98.557199 where: bonds (distance) C4'-P energy: -16.181 bonds (distance) P-C4' energy: -23.306 flat angles C4'-P-C4' energy: -21.784 flat angles P-C4'-P energy: -13.495 tors. eta vs tors. theta energy: -23.791 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: 6 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -208.879939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.879939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.976125 (E_RNA) where: Base-Base interactions energy: -110.727 where: short stacking energy: -68.309 Base-Backbone interact. energy: -0.245 local terms energy: -98.003641 where: bonds (distance) C4'-P energy: -19.060 bonds (distance) P-C4' energy: -23.137 flat angles C4'-P-C4' energy: -24.932 flat angles P-C4'-P energy: -12.392 tors. eta vs tors. theta energy: -18.482 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: 4, replica: 1 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -183.512854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.512854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.515676 (E_RNA) where: Base-Base interactions energy: -101.305 where: short stacking energy: -57.175 Base-Backbone interact. energy: -0.755 local terms energy: -81.456041 where: bonds (distance) C4'-P energy: -16.534 bonds (distance) P-C4' energy: -20.552 flat angles C4'-P-C4' energy: -15.632 flat angles P-C4'-P energy: -15.529 tors. eta vs tors. theta energy: -13.209 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: 4 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -191.940549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.940549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.940549 (E_RNA) where: Base-Base interactions energy: -103.372 where: short stacking energy: -62.033 Base-Backbone interact. energy: -0.017 local terms energy: -88.551543 where: bonds (distance) C4'-P energy: -19.097 bonds (distance) P-C4' energy: -20.406 flat angles C4'-P-C4' energy: -19.325 flat angles P-C4'-P energy: -12.498 tors. eta vs tors. theta energy: -17.226 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: 6, replica: 10 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -184.329719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.329719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.339640 (E_RNA) where: Base-Base interactions energy: -109.142 where: short stacking energy: -63.945 Base-Backbone interact. energy: -0.068 local terms energy: -75.129787 where: bonds (distance) C4'-P energy: -13.914 bonds (distance) P-C4' energy: -18.693 flat angles C4'-P-C4' energy: -17.946 flat angles P-C4'-P energy: -12.372 tors. eta vs tors. theta energy: -12.205 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: 394 Temperature: 1.200000 Total energy: -156.354994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.354994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.451086 (E_RNA) where: Base-Base interactions energy: -78.937 where: short stacking energy: -46.835 Base-Backbone interact. energy: -0.350 local terms energy: -77.164267 where: bonds (distance) C4'-P energy: -19.726 bonds (distance) P-C4' energy: -22.706 flat angles C4'-P-C4' energy: -18.902 flat angles P-C4'-P energy: -11.018 tors. eta vs tors. theta energy: -4.812 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: 8, replica: 9 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -159.618175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.618175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.639584 (E_RNA) where: Base-Base interactions energy: -87.205 where: short stacking energy: -50.598 Base-Backbone interact. energy: -0.241 local terms energy: -72.193309 where: bonds (distance) C4'-P energy: -20.193 bonds (distance) P-C4' energy: -21.405 flat angles C4'-P-C4' energy: -10.583 flat angles P-C4'-P energy: -12.216 tors. eta vs tors. theta energy: -7.795 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: 8 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -145.021101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.021101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.050324 (E_RNA) where: Base-Base interactions energy: -70.577 where: short stacking energy: -45.171 Base-Backbone interact. energy: -0.350 local terms energy: -74.123495 where: bonds (distance) C4'-P energy: -17.809 bonds (distance) P-C4' energy: -14.566 flat angles C4'-P-C4' energy: -17.199 flat angles P-C4'-P energy: -13.749 tors. eta vs tors. theta energy: -10.800 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: 5 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -145.948703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.948703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.948703 (E_RNA) where: Base-Base interactions energy: -82.007 where: short stacking energy: -39.059 Base-Backbone interact. energy: -0.453 local terms energy: -63.488483 where: bonds (distance) C4'-P energy: -18.810 bonds (distance) P-C4' energy: -22.480 flat angles C4'-P-C4' energy: -12.865 flat angles P-C4'-P energy: -11.791 tors. eta vs tors. theta energy: 2.457 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: 1, replica: 7 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -218.290324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.290324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.290324 (E_RNA) where: Base-Base interactions energy: -125.687 where: short stacking energy: -77.211 Base-Backbone interact. energy: -0.309 local terms energy: -92.293605 where: bonds (distance) C4'-P energy: -19.150 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -18.883 flat angles P-C4'-P energy: -14.140 tors. eta vs tors. theta energy: -15.911 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: 2, replica: 6 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -197.726836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.726836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.867652 (E_RNA) where: Base-Base interactions energy: -110.982 where: short stacking energy: -79.214 Base-Backbone interact. energy: -0.504 local terms energy: -86.381439 where: bonds (distance) C4'-P energy: -19.532 bonds (distance) P-C4' energy: -19.390 flat angles C4'-P-C4' energy: -19.341 flat angles P-C4'-P energy: -12.055 tors. eta vs tors. theta energy: -16.063 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: 395 Temperature: 1.000000 Total energy: -215.641910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.641910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.665224 (E_RNA) where: Base-Base interactions energy: -122.401 where: short stacking energy: -79.083 Base-Backbone interact. energy: -0.055 local terms energy: -93.209330 where: bonds (distance) C4'-P energy: -20.508 bonds (distance) P-C4' energy: -22.411 flat angles C4'-P-C4' energy: -18.144 flat angles P-C4'-P energy: -11.950 tors. eta vs tors. theta energy: -20.196 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: 1 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -213.338844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.338844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.338844 (E_RNA) where: Base-Base interactions energy: -111.787 where: short stacking energy: -71.348 Base-Backbone interact. energy: -0.168 local terms energy: -101.384538 where: bonds (distance) C4'-P energy: -17.088 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -20.703 flat angles P-C4'-P energy: -16.278 tors. eta vs tors. theta energy: -21.497 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: 5, replica: 4 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -183.681737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.681737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.778115 (E_RNA) where: Base-Base interactions energy: -100.220 where: short stacking energy: -57.658 Base-Backbone interact. energy: -0.025 local terms energy: -83.532809 where: bonds (distance) C4'-P energy: -17.803 bonds (distance) P-C4' energy: -20.780 flat angles C4'-P-C4' energy: -20.624 flat angles P-C4'-P energy: -9.732 tors. eta vs tors. theta energy: -14.593 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: 3 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -168.549406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.549406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.577085 (E_RNA) where: Base-Base interactions energy: -101.917 where: short stacking energy: -58.919 Base-Backbone interact. energy: -0.177 local terms energy: -66.483017 where: bonds (distance) C4'-P energy: -12.443 bonds (distance) P-C4' energy: -15.277 flat angles C4'-P-C4' energy: -19.131 flat angles P-C4'-P energy: -10.094 tors. eta vs tors. theta energy: -9.538 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: 10 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -167.711496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.711496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.755336 (E_RNA) where: Base-Base interactions energy: -82.944 where: short stacking energy: -43.507 Base-Backbone interact. energy: -0.275 local terms energy: -84.537164 where: bonds (distance) C4'-P energy: -23.571 bonds (distance) P-C4' energy: -21.989 flat angles C4'-P-C4' energy: -21.724 flat angles P-C4'-P energy: -9.189 tors. eta vs tors. theta energy: -8.064 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: 395 Temperature: 1.250000 Total energy: -159.596833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.596833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.596833 (E_RNA) where: Base-Base interactions energy: -84.239 where: short stacking energy: -50.528 Base-Backbone interact. energy: -0.178 local terms energy: -75.180483 where: bonds (distance) C4'-P energy: -18.400 bonds (distance) P-C4' energy: -19.203 flat angles C4'-P-C4' energy: -15.367 flat angles P-C4'-P energy: -12.511 tors. eta vs tors. theta energy: -9.700 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: 8 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -135.170950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.170950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.181353 (E_RNA) where: Base-Base interactions energy: -65.963 where: short stacking energy: -31.527 Base-Backbone interact. energy: -0.257 local terms energy: -68.961632 where: bonds (distance) C4'-P energy: -16.239 bonds (distance) P-C4' energy: -21.181 flat angles C4'-P-C4' energy: -17.227 flat angles P-C4'-P energy: -10.937 tors. eta vs tors. theta energy: -3.377 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: 5 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -142.340989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.340989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.375146 (E_RNA) where: Base-Base interactions energy: -65.039 where: short stacking energy: -38.132 Base-Backbone interact. energy: -0.095 local terms energy: -77.240893 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -19.311 flat angles C4'-P-C4' energy: -21.319 flat angles P-C4'-P energy: -10.220 tors. eta vs tors. theta energy: -4.980 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: 6 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -230.662074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.662074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.702030 (E_RNA) where: Base-Base interactions energy: -127.153 where: short stacking energy: -90.184 Base-Backbone interact. energy: -0.021 local terms energy: -103.527691 where: bonds (distance) C4'-P energy: -20.784 bonds (distance) P-C4' energy: -20.238 flat angles C4'-P-C4' energy: -22.296 flat angles P-C4'-P energy: -16.698 tors. eta vs tors. theta energy: -23.512 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: 396 Temperature: 0.950000 Total energy: -223.168621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.168621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.168621 (E_RNA) where: Base-Base interactions energy: -127.912 where: short stacking energy: -83.471 Base-Backbone interact. energy: -0.052 local terms energy: -95.204972 where: bonds (distance) C4'-P energy: -21.543 bonds (distance) P-C4' energy: -20.866 flat angles C4'-P-C4' energy: -20.853 flat angles P-C4'-P energy: -10.157 tors. eta vs tors. theta energy: -21.786 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: 3, replica: 2 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -208.424259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.424259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.424259 (E_RNA) where: Base-Base interactions energy: -109.566 where: short stacking energy: -65.717 Base-Backbone interact. energy: -0.061 local terms energy: -98.796953 where: bonds (distance) C4'-P energy: -19.587 bonds (distance) P-C4' energy: -20.204 flat angles C4'-P-C4' energy: -18.545 flat angles P-C4'-P energy: -18.765 tors. eta vs tors. theta energy: -21.697 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: 4, replica: 1 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -199.133140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.133140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.133140 (E_RNA) where: Base-Base interactions energy: -107.812 where: short stacking energy: -67.941 Base-Backbone interact. energy: -0.281 local terms energy: -91.040332 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -21.971 flat angles C4'-P-C4' energy: -19.510 flat angles P-C4'-P energy: -12.719 tors. eta vs tors. theta energy: -15.827 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: 5, replica: 4 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -189.495400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.495400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.495400 (E_RNA) where: Base-Base interactions energy: -103.269 where: short stacking energy: -61.902 Base-Backbone interact. energy: -0.169 local terms energy: -86.057522 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -18.322 flat angles C4'-P-C4' energy: -22.686 flat angles P-C4'-P energy: -13.057 tors. eta vs tors. theta energy: -11.240 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: 3 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -163.847423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.847423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.074491 (E_RNA) where: Base-Base interactions energy: -81.554 where: short stacking energy: -47.369 Base-Backbone interact. energy: 1.219 local terms energy: -83.739438 where: bonds (distance) C4'-P energy: -16.077 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -21.147 flat angles P-C4'-P energy: -15.304 tors. eta vs tors. theta energy: -9.789 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) ================================== temp. level: 7, replica: 10 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -173.957193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.957193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.971657 (E_RNA) where: Base-Base interactions energy: -90.582 where: short stacking energy: -64.129 Base-Backbone interact. energy: -0.015 local terms energy: -83.374392 where: bonds (distance) C4'-P energy: -16.123 bonds (distance) P-C4' energy: -21.612 flat angles C4'-P-C4' energy: -18.438 flat angles P-C4'-P energy: -10.191 tors. eta vs tors. theta energy: -17.010 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: 9 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -171.685382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.685382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.685382 (E_RNA) where: Base-Base interactions energy: -94.987 where: short stacking energy: -53.122 Base-Backbone interact. energy: -0.885 local terms energy: -75.812863 where: bonds (distance) C4'-P energy: -23.207 bonds (distance) P-C4' energy: -20.965 flat angles C4'-P-C4' energy: -18.556 flat angles P-C4'-P energy: -3.928 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: 9, replica: 8 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -138.730414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.730414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.743228 (E_RNA) where: Base-Base interactions energy: -64.353 where: short stacking energy: -35.395 Base-Backbone interact. energy: -0.450 local terms energy: -73.939768 where: bonds (distance) C4'-P energy: -16.576 bonds (distance) P-C4' energy: -15.932 flat angles C4'-P-C4' energy: -21.919 flat angles P-C4'-P energy: -12.266 tors. eta vs tors. theta energy: -7.247 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: 5 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -142.324183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.324183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.418234 (E_RNA) where: Base-Base interactions energy: -63.998 where: short stacking energy: -32.320 Base-Backbone interact. energy: 1.331 local terms energy: -79.751231 where: bonds (distance) C4'-P energy: -20.739 bonds (distance) P-C4' energy: -21.780 flat angles C4'-P-C4' energy: -16.885 flat angles P-C4'-P energy: -13.186 tors. eta vs tors. theta energy: -7.162 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: 6 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -250.085306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.085306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.142136 (E_RNA) where: Base-Base interactions energy: -141.331 where: short stacking energy: -101.243 Base-Backbone interact. energy: -0.022 local terms energy: -108.789062 where: bonds (distance) C4'-P energy: -23.124 bonds (distance) P-C4' energy: -19.871 flat angles C4'-P-C4' energy: -22.071 flat angles P-C4'-P energy: -12.811 tors. eta vs tors. theta energy: -30.911 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: 397 Temperature: 0.950000 Total energy: -222.362916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.362916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.362916 (E_RNA) where: Base-Base interactions energy: -116.964 where: short stacking energy: -72.540 Base-Backbone interact. energy: -0.087 local terms energy: -105.311163 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -23.118 flat angles C4'-P-C4' energy: -22.794 flat angles P-C4'-P energy: -15.799 tors. eta vs tors. theta energy: -21.672 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: 3, replica: 2 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -216.014445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.014445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.014445 (E_RNA) where: Base-Base interactions energy: -116.318 where: short stacking energy: -76.241 Base-Backbone interact. energy: -0.036 local terms energy: -99.660314 where: bonds (distance) C4'-P energy: -20.724 bonds (distance) P-C4' energy: -19.322 flat angles C4'-P-C4' energy: -23.543 flat angles P-C4'-P energy: -15.184 tors. eta vs tors. theta energy: -20.888 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: 4, replica: 4 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -197.084355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.084355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.084355 (E_RNA) where: Base-Base interactions energy: -111.092 where: short stacking energy: -73.900 Base-Backbone interact. energy: -0.047 local terms energy: -85.945525 where: bonds (distance) C4'-P energy: -19.547 bonds (distance) P-C4' energy: -18.752 flat angles C4'-P-C4' energy: -21.633 flat angles P-C4'-P energy: -7.597 tors. eta vs tors. theta energy: -18.416 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: 5, replica: 1 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -192.465677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.465677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.465677 (E_RNA) where: Base-Base interactions energy: -103.961 where: short stacking energy: -64.938 Base-Backbone interact. energy: 0.233 local terms energy: -88.737307 where: bonds (distance) C4'-P energy: -20.589 bonds (distance) P-C4' energy: -17.968 flat angles C4'-P-C4' energy: -19.724 flat angles P-C4'-P energy: -15.860 tors. eta vs tors. theta energy: -14.595 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -153.462741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.462741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.608027 (E_RNA) where: Base-Base interactions energy: -75.617 where: short stacking energy: -52.894 Base-Backbone interact. energy: -0.166 local terms energy: -77.825864 where: bonds (distance) C4'-P energy: -15.560 bonds (distance) P-C4' energy: -20.584 flat angles C4'-P-C4' energy: -16.246 flat angles P-C4'-P energy: -14.662 tors. eta vs tors. theta energy: -10.774 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: 7, replica: 3 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -160.335613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.335613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.342864 (E_RNA) where: Base-Base interactions energy: -86.301 where: short stacking energy: -54.434 Base-Backbone interact. energy: 0.251 local terms energy: -74.293555 where: bonds (distance) C4'-P energy: -15.272 bonds (distance) P-C4' energy: -16.472 flat angles C4'-P-C4' energy: -18.967 flat angles P-C4'-P energy: -13.461 tors. eta vs tors. theta energy: -10.121 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: 8 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -147.998460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.998460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.006212 (E_RNA) where: Base-Base interactions energy: -71.036 where: short stacking energy: -36.882 Base-Backbone interact. energy: -0.494 local terms energy: -76.475944 where: bonds (distance) C4'-P energy: -16.476 bonds (distance) P-C4' energy: -20.178 flat angles C4'-P-C4' energy: -19.743 flat angles P-C4'-P energy: -11.368 tors. eta vs tors. theta energy: -8.711 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: 9 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -139.016771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.016771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.042166 (E_RNA) where: Base-Base interactions energy: -71.636 where: short stacking energy: -41.781 Base-Backbone interact. energy: -0.352 local terms energy: -67.054178 where: bonds (distance) C4'-P energy: -18.111 bonds (distance) P-C4' energy: -14.956 flat angles C4'-P-C4' energy: -20.866 flat angles P-C4'-P energy: -10.083 tors. eta vs tors. theta energy: -3.039 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: 5 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -119.736067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.736067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.756003 (E_RNA) where: Base-Base interactions energy: -55.770 where: short stacking energy: -33.142 Base-Backbone interact. energy: -0.937 local terms energy: -63.048979 where: bonds (distance) C4'-P energy: -15.482 bonds (distance) P-C4' energy: -17.847 flat angles C4'-P-C4' energy: -14.270 flat angles P-C4'-P energy: -10.213 tors. eta vs tors. theta energy: -5.238 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: 6 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -250.688881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.688881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.746662 (E_RNA) where: Base-Base interactions energy: -137.196 where: short stacking energy: -98.737 Base-Backbone interact. energy: 0.045 local terms energy: -113.596420 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -23.012 flat angles C4'-P-C4' energy: -24.806 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -26.447 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: 7 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -230.908160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.908160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.914110 (E_RNA) where: Base-Base interactions energy: -122.071 where: short stacking energy: -80.301 Base-Backbone interact. energy: -0.141 local terms energy: -108.702420 where: bonds (distance) C4'-P energy: -17.783 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -24.073 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -25.182 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: 2 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -211.841543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.841543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.841543 (E_RNA) where: Base-Base interactions energy: -122.079 where: short stacking energy: -78.525 Base-Backbone interact. energy: -0.017 local terms energy: -89.745735 where: bonds (distance) C4'-P energy: -20.238 bonds (distance) P-C4' energy: -16.060 flat angles C4'-P-C4' energy: -21.341 flat angles P-C4'-P energy: -12.366 tors. eta vs tors. theta energy: -19.741 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: 4, replica: 4 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -195.305418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.305418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.305418 (E_RNA) where: Base-Base interactions energy: -120.647 where: short stacking energy: -79.216 Base-Backbone interact. energy: -0.010 local terms energy: -74.647697 where: bonds (distance) C4'-P energy: -15.341 bonds (distance) P-C4' energy: -14.744 flat angles C4'-P-C4' energy: -19.216 flat angles P-C4'-P energy: -6.063 tors. eta vs tors. theta energy: -19.283 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: 5, replica: 1 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -169.970613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.970613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.970613 (E_RNA) where: Base-Base interactions energy: -91.578 where: short stacking energy: -56.443 Base-Backbone interact. energy: -0.205 local terms energy: -78.187929 where: bonds (distance) C4'-P energy: -20.065 bonds (distance) P-C4' energy: -20.347 flat angles C4'-P-C4' energy: -20.255 flat angles P-C4'-P energy: -10.254 tors. eta vs tors. theta energy: -7.266 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: 6, replica: 10 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -168.500000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.500000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.565212 (E_RNA) where: Base-Base interactions energy: -92.483 where: short stacking energy: -49.566 Base-Backbone interact. energy: -0.085 local terms energy: -75.997606 where: bonds (distance) C4'-P energy: -12.117 bonds (distance) P-C4' energy: -21.536 flat angles C4'-P-C4' energy: -21.624 flat angles P-C4'-P energy: -12.203 tors. eta vs tors. theta energy: -8.519 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: 8 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -153.053329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.053329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.174239 (E_RNA) where: Base-Base interactions energy: -77.624 where: short stacking energy: -48.608 Base-Backbone interact. energy: -0.312 local terms energy: -75.238128 where: bonds (distance) C4'-P energy: -15.458 bonds (distance) P-C4' energy: -20.401 flat angles C4'-P-C4' energy: -19.734 flat angles P-C4'-P energy: -10.996 tors. eta vs tors. theta energy: -8.648 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: 3 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -159.359409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.359409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.386665 (E_RNA) where: Base-Base interactions energy: -80.845 where: short stacking energy: -51.358 Base-Backbone interact. energy: -0.072 local terms energy: -78.469837 where: bonds (distance) C4'-P energy: -20.528 bonds (distance) P-C4' energy: -16.514 flat angles C4'-P-C4' energy: -19.660 flat angles P-C4'-P energy: -13.873 tors. eta vs tors. theta energy: -7.895 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: 398 Temperature: 1.300000 Total energy: -144.803660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.803660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.803660 (E_RNA) where: Base-Base interactions energy: -76.705 where: short stacking energy: -52.080 Base-Backbone interact. energy: -0.090 local terms energy: -68.008613 where: bonds (distance) C4'-P energy: -18.475 bonds (distance) P-C4' energy: -11.937 flat angles C4'-P-C4' energy: -21.334 flat angles P-C4'-P energy: -5.420 tors. eta vs tors. theta energy: -10.842 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: 10, replica: 9 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -124.768665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.768665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.768665 (E_RNA) where: Base-Base interactions energy: -61.447 where: short stacking energy: -32.968 Base-Backbone interact. energy: 1.703 local terms energy: -65.024623 where: bonds (distance) C4'-P energy: -18.496 bonds (distance) P-C4' energy: -15.248 flat angles C4'-P-C4' energy: -11.327 flat angles P-C4'-P energy: -13.014 tors. eta vs tors. theta energy: -6.940 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -224.987010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.987010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.987010 (E_RNA) where: Base-Base interactions energy: -122.248 where: short stacking energy: -79.626 Base-Backbone interact. energy: -0.005 local terms energy: -102.734014 where: bonds (distance) C4'-P energy: -17.312 bonds (distance) P-C4' energy: -22.247 flat angles C4'-P-C4' energy: -25.354 flat angles P-C4'-P energy: -16.082 tors. eta vs tors. theta energy: -21.738 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: 2, replica: 2 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -213.947129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.947129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.978714 (E_RNA) where: Base-Base interactions energy: -122.253 where: short stacking energy: -80.046 Base-Backbone interact. energy: -0.118 local terms energy: -91.607530 where: bonds (distance) C4'-P energy: -19.319 bonds (distance) P-C4' energy: -19.172 flat angles C4'-P-C4' energy: -19.091 flat angles P-C4'-P energy: -13.898 tors. eta vs tors. theta energy: -20.128 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: 399 Temperature: 1.000000 Total energy: -213.407118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.407118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.417484 (E_RNA) where: Base-Base interactions energy: -120.612 where: short stacking energy: -75.534 Base-Backbone interact. energy: -0.474 local terms energy: -92.331429 where: bonds (distance) C4'-P energy: -19.805 bonds (distance) P-C4' energy: -17.633 flat angles C4'-P-C4' energy: -21.133 flat angles P-C4'-P energy: -12.039 tors. eta vs tors. theta energy: -21.721 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: 4 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -201.379741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.379741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.379741 (E_RNA) where: Base-Base interactions energy: -114.659 where: short stacking energy: -66.546 Base-Backbone interact. energy: -0.144 local terms energy: -86.576667 where: bonds (distance) C4'-P energy: -18.354 bonds (distance) P-C4' energy: -19.871 flat angles C4'-P-C4' energy: -22.453 flat angles P-C4'-P energy: -12.977 tors. eta vs tors. theta energy: -12.922 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: 5, replica: 1 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -196.830241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.830241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.861946 (E_RNA) where: Base-Base interactions energy: -109.918 where: short stacking energy: -75.764 Base-Backbone interact. energy: -0.283 local terms energy: -86.660392 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -17.176 flat angles C4'-P-C4' energy: -20.979 flat angles P-C4'-P energy: -10.818 tors. eta vs tors. theta energy: -16.870 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: 8 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -161.793772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.793772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.793772 (E_RNA) where: Base-Base interactions energy: -92.234 where: short stacking energy: -65.341 Base-Backbone interact. energy: -0.055 local terms energy: -69.505073 where: bonds (distance) C4'-P energy: -16.442 bonds (distance) P-C4' energy: -17.285 flat angles C4'-P-C4' energy: -16.783 flat angles P-C4'-P energy: -9.114 tors. eta vs tors. theta energy: -9.882 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: 7, replica: 10 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -147.401192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.401192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.401192 (E_RNA) where: Base-Base interactions energy: -68.655 where: short stacking energy: -43.902 Base-Backbone interact. energy: -0.191 local terms energy: -78.554702 where: bonds (distance) C4'-P energy: -21.319 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -19.361 flat angles P-C4'-P energy: -10.534 tors. eta vs tors. theta energy: -3.516 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: 3 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -149.742284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.742284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.742284 (E_RNA) where: Base-Base interactions energy: -80.368 where: short stacking energy: -47.775 Base-Backbone interact. energy: -0.146 local terms energy: -69.228509 where: bonds (distance) C4'-P energy: -17.833 bonds (distance) P-C4' energy: -22.178 flat angles C4'-P-C4' energy: -11.891 flat angles P-C4'-P energy: -11.933 tors. eta vs tors. theta energy: -5.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -135.543876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.543876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.543876 (E_RNA) where: Base-Base interactions energy: -72.295 where: short stacking energy: -47.389 Base-Backbone interact. energy: 0.344 local terms energy: -63.593495 where: bonds (distance) C4'-P energy: -16.389 bonds (distance) P-C4' energy: -17.042 flat angles C4'-P-C4' energy: -15.206 flat angles P-C4'-P energy: -7.267 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: 9 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -142.927178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.927178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.947768 (E_RNA) where: Base-Base interactions energy: -73.048 where: short stacking energy: -47.204 Base-Backbone interact. energy: -0.272 local terms energy: -69.628290 where: bonds (distance) C4'-P energy: -14.807 bonds (distance) P-C4' energy: -16.104 flat angles C4'-P-C4' energy: -17.977 flat angles P-C4'-P energy: -8.875 tors. eta vs tors. theta energy: -11.865 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: 2 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -214.972581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.972581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.979002 (E_RNA) where: Base-Base interactions energy: -118.453 where: short stacking energy: -75.437 Base-Backbone interact. energy: -0.010 local terms energy: -96.515531 where: bonds (distance) C4'-P energy: -20.620 bonds (distance) P-C4' energy: -19.358 flat angles C4'-P-C4' energy: -20.292 flat angles P-C4'-P energy: -15.429 tors. eta vs tors. theta energy: -20.815 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: 6 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -215.725421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.725421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.725421 (E_RNA) where: Base-Base interactions energy: -119.140 where: short stacking energy: -76.841 Base-Backbone interact. energy: -0.050 local terms energy: -96.535504 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -20.043 flat angles C4'-P-C4' energy: -22.883 flat angles P-C4'-P energy: -10.524 tors. eta vs tors. theta energy: -20.280 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: 3, replica: 4 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -216.508397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.508397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.508397 (E_RNA) where: Base-Base interactions energy: -118.567 where: short stacking energy: -77.966 Base-Backbone interact. energy: 0.170 local terms energy: -98.111737 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -19.791 flat angles C4'-P-C4' energy: -21.261 flat angles P-C4'-P energy: -15.504 tors. eta vs tors. theta energy: -20.078 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: 4, replica: 7 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -191.770655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.770655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.770655 (E_RNA) where: Base-Base interactions energy: -104.732 where: short stacking energy: -64.716 Base-Backbone interact. energy: -0.479 local terms energy: -86.559765 where: bonds (distance) C4'-P energy: -13.854 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -20.387 flat angles P-C4'-P energy: -17.188 tors. eta vs tors. theta energy: -12.609 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: 5, replica: 8 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -194.875877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.875877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.875877 (E_RNA) where: Base-Base interactions energy: -105.233 where: short stacking energy: -62.611 Base-Backbone interact. energy: -0.146 local terms energy: -89.497290 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -18.207 flat angles C4'-P-C4' energy: -19.745 flat angles P-C4'-P energy: -10.865 tors. eta vs tors. theta energy: -18.237 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: 1 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -167.990043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.990043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.990043 (E_RNA) where: Base-Base interactions energy: -94.047 where: short stacking energy: -60.045 Base-Backbone interact. energy: -0.152 local terms energy: -73.791064 where: bonds (distance) C4'-P energy: -8.362 bonds (distance) P-C4' energy: -19.685 flat angles C4'-P-C4' energy: -20.543 flat angles P-C4'-P energy: -14.986 tors. eta vs tors. theta energy: -10.216 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -156.076755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.076755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.076755 (E_RNA) where: Base-Base interactions energy: -85.570 where: short stacking energy: -56.852 Base-Backbone interact. energy: -0.087 local terms energy: -70.419984 where: bonds (distance) C4'-P energy: -15.540 bonds (distance) P-C4' energy: -19.321 flat angles C4'-P-C4' energy: -15.363 flat angles P-C4'-P energy: -6.813 tors. eta vs tors. theta energy: -13.383 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: 8, replica: 10 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -148.736911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.736911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.736911 (E_RNA) where: Base-Base interactions energy: -71.145 where: short stacking energy: -39.447 Base-Backbone interact. energy: 0.778 local terms energy: -78.370266 where: bonds (distance) C4'-P energy: -14.683 bonds (distance) P-C4' energy: -24.264 flat angles C4'-P-C4' energy: -19.689 flat angles P-C4'-P energy: -11.553 tors. eta vs tors. theta energy: -8.181 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: 9 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -131.630519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.630519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.630519 (E_RNA) where: Base-Base interactions energy: -68.370 where: short stacking energy: -44.210 Base-Backbone interact. energy: -0.162 local terms energy: -63.098697 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -8.879 flat angles C4'-P-C4' energy: -16.019 flat angles P-C4'-P energy: -10.844 tors. eta vs tors. theta energy: -7.593 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -133.825098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.825098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.926944 (E_RNA) where: Base-Base interactions energy: -66.012 where: short stacking energy: -37.146 Base-Backbone interact. energy: -0.225 local terms energy: -67.689275 where: bonds (distance) C4'-P energy: -16.328 bonds (distance) P-C4' energy: -20.009 flat angles C4'-P-C4' energy: -19.672 flat angles P-C4'-P energy: -12.200 tors. eta vs tors. theta energy: 0.521 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: 1, replica: 2 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -238.654937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.654937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.669484 (E_RNA) where: Base-Base interactions energy: -132.051 where: short stacking energy: -84.762 Base-Backbone interact. energy: -0.054 local terms energy: -106.564360 where: bonds (distance) C4'-P energy: -18.111 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -21.893 flat angles P-C4'-P energy: -17.443 tors. eta vs tors. theta energy: -26.276 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: 4 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -219.311390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.311390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.544059 (E_RNA) where: Base-Base interactions energy: -123.217 where: short stacking energy: -74.581 Base-Backbone interact. energy: -0.091 local terms energy: -96.236174 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -18.627 flat angles C4'-P-C4' energy: -20.428 flat angles P-C4'-P energy: -13.588 tors. eta vs tors. theta energy: -23.185 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: 3, replica: 6 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -200.076333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.076333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.085433 (E_RNA) where: Base-Base interactions energy: -110.520 where: short stacking energy: -67.782 Base-Backbone interact. energy: -0.186 local terms energy: -89.379451 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -16.293 flat angles C4'-P-C4' energy: -20.241 flat angles P-C4'-P energy: -14.502 tors. eta vs tors. theta energy: -15.607 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: 401 Temperature: 1.050000 Total energy: -214.360218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.360218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.383266 (E_RNA) where: Base-Base interactions energy: -114.306 where: short stacking energy: -78.131 Base-Backbone interact. energy: 0.161 local terms energy: -100.238526 where: bonds (distance) C4'-P energy: -22.076 bonds (distance) P-C4' energy: -19.954 flat angles C4'-P-C4' energy: -20.799 flat angles P-C4'-P energy: -13.878 tors. eta vs tors. theta energy: -23.531 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: 8 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -204.920544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.920544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.920544 (E_RNA) where: Base-Base interactions energy: -117.089 where: short stacking energy: -74.607 Base-Backbone interact. energy: -0.039 local terms energy: -87.793402 where: bonds (distance) C4'-P energy: -20.361 bonds (distance) P-C4' energy: -17.907 flat angles C4'-P-C4' energy: -21.570 flat angles P-C4'-P energy: -10.670 tors. eta vs tors. theta energy: -17.286 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: 6, replica: 3 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -189.185039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.185039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.185039 (E_RNA) where: Base-Base interactions energy: -99.531 where: short stacking energy: -59.314 Base-Backbone interact. energy: -0.055 local terms energy: -89.598538 where: bonds (distance) C4'-P energy: -18.477 bonds (distance) P-C4' energy: -18.182 flat angles C4'-P-C4' energy: -19.552 flat angles P-C4'-P energy: -15.863 tors. eta vs tors. theta energy: -17.525 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: 7, replica: 1 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -146.104442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.104442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.104442 (E_RNA) where: Base-Base interactions energy: -79.526 where: short stacking energy: -40.891 Base-Backbone interact. energy: -0.685 local terms energy: -65.893304 where: bonds (distance) C4'-P energy: -19.039 bonds (distance) P-C4' energy: -19.143 flat angles C4'-P-C4' energy: -15.146 flat angles P-C4'-P energy: -10.802 tors. eta vs tors. theta energy: -1.764 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: 9 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -158.057289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.057289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.057289 (E_RNA) where: Base-Base interactions energy: -83.057 where: short stacking energy: -39.756 Base-Backbone interact. energy: 1.683 local terms energy: -76.683423 where: bonds (distance) C4'-P energy: -17.942 bonds (distance) P-C4' energy: -17.030 flat angles C4'-P-C4' energy: -17.170 flat angles P-C4'-P energy: -16.672 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: 9, replica: 10 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -159.876153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.876153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.932081 (E_RNA) where: Base-Base interactions energy: -88.431 where: short stacking energy: -51.952 Base-Backbone interact. energy: -0.102 local terms energy: -71.399353 where: bonds (distance) C4'-P energy: -15.288 bonds (distance) P-C4' energy: -19.961 flat angles C4'-P-C4' energy: -13.770 flat angles P-C4'-P energy: -11.823 tors. eta vs tors. theta energy: -10.559 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: 5 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -140.424894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.424894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.464891 (E_RNA) where: Base-Base interactions energy: -77.026 where: short stacking energy: -47.559 Base-Backbone interact. energy: -0.093 local terms energy: -63.345608 where: bonds (distance) C4'-P energy: -17.389 bonds (distance) P-C4' energy: -15.461 flat angles C4'-P-C4' energy: -16.072 flat angles P-C4'-P energy: -3.770 tors. eta vs tors. theta energy: -10.654 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: 2 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -239.627996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.627996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.685700 (E_RNA) where: Base-Base interactions energy: -139.240 where: short stacking energy: -95.886 Base-Backbone interact. energy: -0.011 local terms energy: -100.435090 where: bonds (distance) C4'-P energy: -20.597 bonds (distance) P-C4' energy: -20.381 flat angles C4'-P-C4' energy: -19.784 flat angles P-C4'-P energy: -16.093 tors. eta vs tors. theta energy: -23.579 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: 4 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -225.254604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.254604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.262204 (E_RNA) where: Base-Base interactions energy: -122.827 where: short stacking energy: -79.560 Base-Backbone interact. energy: -0.180 local terms energy: -102.254690 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -21.541 flat angles C4'-P-C4' energy: -20.320 flat angles P-C4'-P energy: -16.752 tors. eta vs tors. theta energy: -23.046 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: 402 Temperature: 1.000000 Total energy: -208.371631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.371631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.479506 (E_RNA) where: Base-Base interactions energy: -118.208 where: short stacking energy: -79.904 Base-Backbone interact. energy: 1.645 local terms energy: -91.916527 where: bonds (distance) C4'-P energy: -16.162 bonds (distance) P-C4' energy: -21.283 flat angles C4'-P-C4' energy: -20.336 flat angles P-C4'-P energy: -15.805 tors. eta vs tors. theta energy: -18.329 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: 4, replica: 6 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -200.781671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.781671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.812239 (E_RNA) where: Base-Base interactions energy: -116.657 where: short stacking energy: -69.530 Base-Backbone interact. energy: -0.166 local terms energy: -83.989145 where: bonds (distance) C4'-P energy: -19.957 bonds (distance) P-C4' energy: -18.144 flat angles C4'-P-C4' energy: -20.650 flat angles P-C4'-P energy: -11.734 tors. eta vs tors. theta energy: -13.504 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: 8 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -175.431928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.431928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.431928 (E_RNA) where: Base-Base interactions energy: -85.210 where: short stacking energy: -49.663 Base-Backbone interact. energy: -1.128 local terms energy: -89.094187 where: bonds (distance) C4'-P energy: -18.260 bonds (distance) P-C4' energy: -22.983 flat angles C4'-P-C4' energy: -20.483 flat angles P-C4'-P energy: -13.235 tors. eta vs tors. theta energy: -14.133 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: 6, replica: 3 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -185.719182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.719182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.439955 (E_RNA) where: Base-Base interactions energy: -99.522 where: short stacking energy: -55.796 Base-Backbone interact. energy: -0.129 local terms energy: -86.789660 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -21.993 flat angles C4'-P-C4' energy: -15.701 flat angles P-C4'-P energy: -13.977 tors. eta vs tors. theta energy: -12.718 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -162.546126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.546126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.546126 (E_RNA) where: Base-Base interactions energy: -83.152 where: short stacking energy: -50.727 Base-Backbone interact. energy: -0.261 local terms energy: -79.133204 where: bonds (distance) C4'-P energy: -17.109 bonds (distance) P-C4' energy: -22.549 flat angles C4'-P-C4' energy: -20.485 flat angles P-C4'-P energy: -6.997 tors. eta vs tors. theta energy: -11.993 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: 8, replica: 9 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -141.078721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.078721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.112273 (E_RNA) where: Base-Base interactions energy: -68.015 where: short stacking energy: -36.354 Base-Backbone interact. energy: -0.249 local terms energy: -72.848727 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -20.836 flat angles C4'-P-C4' energy: -21.041 flat angles P-C4'-P energy: -9.604 tors. eta vs tors. theta energy: 0.043 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: 5 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -144.242412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.242412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.352723 (E_RNA) where: Base-Base interactions energy: -68.647 where: short stacking energy: -38.178 Base-Backbone interact. energy: -0.318 local terms energy: -75.387530 where: bonds (distance) C4'-P energy: -21.402 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -17.336 flat angles P-C4'-P energy: -8.307 tors. eta vs tors. theta energy: -5.544 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: 10, replica: 10 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -135.308948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.308948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.328342 (E_RNA) where: Base-Base interactions energy: -73.714 where: short stacking energy: -39.817 Base-Backbone interact. energy: -0.241 local terms energy: -61.373122 where: bonds (distance) C4'-P energy: -14.692 bonds (distance) P-C4' energy: -22.169 flat angles C4'-P-C4' energy: -9.730 flat angles P-C4'-P energy: -10.065 tors. eta vs tors. theta energy: -4.718 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: 2 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -224.802325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.802325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.922338 (E_RNA) where: Base-Base interactions energy: -131.363 where: short stacking energy: -79.891 Base-Backbone interact. energy: -0.170 local terms energy: -93.389544 where: bonds (distance) C4'-P energy: -21.286 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -18.744 flat angles P-C4'-P energy: -15.320 tors. eta vs tors. theta energy: -19.392 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: 2, replica: 7 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -224.920534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.920534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.924384 (E_RNA) where: Base-Base interactions energy: -133.191 where: short stacking energy: -86.633 Base-Backbone interact. energy: -0.211 local terms energy: -91.521852 where: bonds (distance) C4'-P energy: -17.569 bonds (distance) P-C4' energy: -22.480 flat angles C4'-P-C4' energy: -18.441 flat angles P-C4'-P energy: -13.575 tors. eta vs tors. theta energy: -19.458 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: 403 Temperature: 1.000000 Total energy: -216.926352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.926352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.948383 (E_RNA) where: Base-Base interactions energy: -115.787 where: short stacking energy: -72.132 Base-Backbone interact. energy: -0.073 local terms energy: -101.088738 where: bonds (distance) C4'-P energy: -21.915 bonds (distance) P-C4' energy: -22.538 flat angles C4'-P-C4' energy: -23.677 flat angles P-C4'-P energy: -15.850 tors. eta vs tors. theta energy: -17.108 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: 403 Temperature: 1.050000 Total energy: -213.212609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.212609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.232429 (E_RNA) where: Base-Base interactions energy: -120.890 where: short stacking energy: -75.536 Base-Backbone interact. energy: -0.289 local terms energy: -92.053861 where: bonds (distance) C4'-P energy: -19.004 bonds (distance) P-C4' energy: -22.070 flat angles C4'-P-C4' energy: -20.539 flat angles P-C4'-P energy: -14.013 tors. eta vs tors. theta energy: -16.428 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: 8 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -178.365161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.365161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.741234 (E_RNA) where: Base-Base interactions energy: -96.741 where: short stacking energy: -62.532 Base-Backbone interact. energy: -0.158 local terms energy: -81.842365 where: bonds (distance) C4'-P energy: -15.837 bonds (distance) P-C4' energy: -22.330 flat angles C4'-P-C4' energy: -18.728 flat angles P-C4'-P energy: -14.137 tors. eta vs tors. theta energy: -10.810 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -183.860401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.860401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.860401 (E_RNA) where: Base-Base interactions energy: -102.017 where: short stacking energy: -59.797 Base-Backbone interact. energy: -0.610 local terms energy: -81.232734 where: bonds (distance) C4'-P energy: -16.895 bonds (distance) P-C4' energy: -22.599 flat angles C4'-P-C4' energy: -16.368 flat angles P-C4'-P energy: -10.836 tors. eta vs tors. theta energy: -14.536 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: 7, replica: 1 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -172.301797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.301797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.315623 (E_RNA) where: Base-Base interactions energy: -94.590 where: short stacking energy: -50.776 Base-Backbone interact. energy: 0.297 local terms energy: -78.022882 where: bonds (distance) C4'-P energy: -21.399 bonds (distance) P-C4' energy: -20.499 flat angles C4'-P-C4' energy: -17.518 flat angles P-C4'-P energy: -5.168 tors. eta vs tors. theta energy: -13.439 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: 403 Temperature: 1.250000 Total energy: -154.453678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.453678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.699288 (E_RNA) where: Base-Base interactions energy: -82.686 where: short stacking energy: -40.310 Base-Backbone interact. energy: -1.193 local terms energy: -70.820268 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -14.512 flat angles C4'-P-C4' energy: -14.922 flat angles P-C4'-P energy: -12.494 tors. eta vs tors. theta energy: -6.704 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: 9 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -134.789511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.789511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.792463 (E_RNA) where: Base-Base interactions energy: -62.100 where: short stacking energy: -31.149 Base-Backbone interact. energy: -0.149 local terms energy: -72.542981 where: bonds (distance) C4'-P energy: -17.814 bonds (distance) P-C4' energy: -22.965 flat angles C4'-P-C4' energy: -13.297 flat angles P-C4'-P energy: -14.826 tors. eta vs tors. theta energy: -3.641 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: 403 Temperature: 1.350000 Total energy: -137.208657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.208657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.209600 (E_RNA) where: Base-Base interactions energy: -71.984 where: short stacking energy: -35.295 Base-Backbone interact. energy: -0.316 local terms energy: -64.909407 where: bonds (distance) C4'-P energy: -18.627 bonds (distance) P-C4' energy: -14.525 flat angles C4'-P-C4' energy: -19.020 flat angles P-C4'-P energy: -10.569 tors. eta vs tors. theta energy: -2.169 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: 2 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -232.987246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.987246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.991479 (E_RNA) where: Base-Base interactions energy: -127.695 where: short stacking energy: -86.556 Base-Backbone interact. energy: -0.034 local terms energy: -105.262395 where: bonds (distance) C4'-P energy: -20.417 bonds (distance) P-C4' energy: -19.836 flat angles C4'-P-C4' energy: -19.751 flat angles P-C4'-P energy: -18.427 tors. eta vs tors. theta energy: -26.831 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: 7 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -211.180571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.180571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.197545 (E_RNA) where: Base-Base interactions energy: -116.955 where: short stacking energy: -74.978 Base-Backbone interact. energy: -0.156 local terms energy: -94.086591 where: bonds (distance) C4'-P energy: -17.283 bonds (distance) P-C4' energy: -23.599 flat angles C4'-P-C4' energy: -20.873 flat angles P-C4'-P energy: -16.773 tors. eta vs tors. theta energy: -15.558 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: 404 Temperature: 1.000000 Total energy: -215.678174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.678174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.678174 (E_RNA) where: Base-Base interactions energy: -121.525 where: short stacking energy: -80.085 Base-Backbone interact. energy: -0.321 local terms energy: -93.832988 where: bonds (distance) C4'-P energy: -19.390 bonds (distance) P-C4' energy: -16.104 flat angles C4'-P-C4' energy: -22.857 flat angles P-C4'-P energy: -14.681 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: 4, replica: 6 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -208.346954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.346954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.346954 (E_RNA) where: Base-Base interactions energy: -116.219 where: short stacking energy: -65.004 Base-Backbone interact. energy: -0.220 local terms energy: -91.908139 where: bonds (distance) C4'-P energy: -23.136 bonds (distance) P-C4' energy: -18.220 flat angles C4'-P-C4' energy: -22.404 flat angles P-C4'-P energy: -12.693 tors. eta vs tors. theta energy: -15.457 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: 5, replica: 8 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -171.913850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.913850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.042528 (E_RNA) where: Base-Base interactions energy: -87.594 where: short stacking energy: -55.714 Base-Backbone interact. energy: -0.762 local terms energy: -83.686600 where: bonds (distance) C4'-P energy: -16.292 bonds (distance) P-C4' energy: -25.436 flat angles C4'-P-C4' energy: -22.015 flat angles P-C4'-P energy: -9.928 tors. eta vs tors. theta energy: -10.015 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: 6, replica: 3 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -178.657742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.657742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.668430 (E_RNA) where: Base-Base interactions energy: -103.438 where: short stacking energy: -59.814 Base-Backbone interact. energy: 0.885 local terms energy: -76.115583 where: bonds (distance) C4'-P energy: -10.526 bonds (distance) P-C4' energy: -18.833 flat angles C4'-P-C4' energy: -18.823 flat angles P-C4'-P energy: -13.769 tors. eta vs tors. theta energy: -14.164 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: 7, replica: 5 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -149.240833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.240833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.240833 (E_RNA) where: Base-Base interactions energy: -85.772 where: short stacking energy: -55.313 Base-Backbone interact. energy: 0.443 local terms energy: -63.911391 where: bonds (distance) C4'-P energy: -16.604 bonds (distance) P-C4' energy: -14.394 flat angles C4'-P-C4' energy: -18.843 flat angles P-C4'-P energy: -10.139 tors. eta vs tors. theta energy: -3.931 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: 8, replica: 1 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -160.256651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.256651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.257257 (E_RNA) where: Base-Base interactions energy: -80.963 where: short stacking energy: -39.196 Base-Backbone interact. energy: -0.239 local terms energy: -79.055021 where: bonds (distance) C4'-P energy: -18.061 bonds (distance) P-C4' energy: -24.917 flat angles C4'-P-C4' energy: -19.526 flat angles P-C4'-P energy: -8.849 tors. eta vs tors. theta energy: -7.702 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: 10 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -155.682739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.682739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.858305 (E_RNA) where: Base-Base interactions energy: -86.845 where: short stacking energy: -44.017 Base-Backbone interact. energy: -0.245 local terms energy: -68.768279 where: bonds (distance) C4'-P energy: -17.507 bonds (distance) P-C4' energy: -16.187 flat angles C4'-P-C4' energy: -20.953 flat angles P-C4'-P energy: -10.384 tors. eta vs tors. theta energy: -3.737 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: 10, replica: 9 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -132.189426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.189426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.189426 (E_RNA) where: Base-Base interactions energy: -66.386 where: short stacking energy: -37.411 Base-Backbone interact. energy: -0.977 local terms energy: -64.826525 where: bonds (distance) C4'-P energy: -16.380 bonds (distance) P-C4' energy: -18.762 flat angles C4'-P-C4' energy: -16.401 flat angles P-C4'-P energy: -5.451 tors. eta vs tors. theta energy: -7.833 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: 2 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -230.712970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.712970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.731115 (E_RNA) where: Base-Base interactions energy: -131.198 where: short stacking energy: -83.377 Base-Backbone interact. energy: -0.077 local terms energy: -99.455848 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -17.696 flat angles P-C4'-P energy: -15.749 tors. eta vs tors. theta energy: -23.238 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: 7 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -213.509753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.509753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.573296 (E_RNA) where: Base-Base interactions energy: -110.888 where: short stacking energy: -65.859 Base-Backbone interact. energy: -0.129 local terms energy: -102.555762 where: bonds (distance) C4'-P energy: -17.404 bonds (distance) P-C4' energy: -21.997 flat angles C4'-P-C4' energy: -22.556 flat angles P-C4'-P energy: -16.551 tors. eta vs tors. theta energy: -24.048 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: 4 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -208.047762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.047762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.048825 (E_RNA) where: Base-Base interactions energy: -112.363 where: short stacking energy: -72.549 Base-Backbone interact. energy: -0.214 local terms energy: -95.471696 where: bonds (distance) C4'-P energy: -21.321 bonds (distance) P-C4' energy: -19.794 flat angles C4'-P-C4' energy: -19.436 flat angles P-C4'-P energy: -14.126 tors. eta vs tors. theta energy: -20.794 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: 8 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -193.886462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.886462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.886917 (E_RNA) where: Base-Base interactions energy: -101.507 where: short stacking energy: -66.402 Base-Backbone interact. energy: -0.098 local terms energy: -92.281585 where: bonds (distance) C4'-P energy: -12.576 bonds (distance) P-C4' energy: -22.648 flat angles C4'-P-C4' energy: -22.618 flat angles P-C4'-P energy: -14.756 tors. eta vs tors. theta energy: -19.685 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: 405 Temperature: 1.100000 Total energy: -202.867554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.867554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.905359 (E_RNA) where: Base-Base interactions energy: -104.309 where: short stacking energy: -70.206 Base-Backbone interact. energy: -0.578 local terms energy: -98.018333 where: bonds (distance) C4'-P energy: -20.532 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -22.577 flat angles P-C4'-P energy: -13.495 tors. eta vs tors. theta energy: -20.370 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: 5 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -158.809356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.809356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.809356 (E_RNA) where: Base-Base interactions energy: -82.273 where: short stacking energy: -59.240 Base-Backbone interact. energy: -0.068 local terms energy: -76.468639 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -20.661 flat angles C4'-P-C4' energy: -18.090 flat angles P-C4'-P energy: -9.174 tors. eta vs tors. theta energy: -5.920 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: 7, replica: 3 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -163.509810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.509810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.559381 (E_RNA) where: Base-Base interactions energy: -88.607 where: short stacking energy: -48.866 Base-Backbone interact. energy: -0.204 local terms energy: -74.747427 where: bonds (distance) C4'-P energy: -18.176 bonds (distance) P-C4' energy: -16.544 flat angles C4'-P-C4' energy: -20.552 flat angles P-C4'-P energy: -12.070 tors. eta vs tors. theta energy: -7.406 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: 10 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -162.917686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.917686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.926128 (E_RNA) where: Base-Base interactions energy: -83.939 where: short stacking energy: -41.576 Base-Backbone interact. energy: -0.666 local terms energy: -78.320225 where: bonds (distance) C4'-P energy: -20.587 bonds (distance) P-C4' energy: -19.237 flat angles C4'-P-C4' energy: -18.075 flat angles P-C4'-P energy: -15.146 tors. eta vs tors. theta energy: -5.275 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: 405 Temperature: 1.300000 Total energy: -140.387990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.387990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.480892 (E_RNA) where: Base-Base interactions energy: -63.763 where: short stacking energy: -30.462 Base-Backbone interact. energy: -0.227 local terms energy: -76.491141 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -22.515 flat angles C4'-P-C4' energy: -16.518 flat angles P-C4'-P energy: -9.685 tors. eta vs tors. theta energy: -3.759 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: 10, replica: 9 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -156.625281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.625281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.625281 (E_RNA) where: Base-Base interactions energy: -77.726 where: short stacking energy: -42.557 Base-Backbone interact. energy: 0.217 local terms energy: -79.116382 where: bonds (distance) C4'-P energy: -20.730 bonds (distance) P-C4' energy: -20.548 flat angles C4'-P-C4' energy: -15.080 flat angles P-C4'-P energy: -11.838 tors. eta vs tors. theta energy: -10.921 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: 1, replica: 2 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -227.467247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.467247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.488119 (E_RNA) where: Base-Base interactions energy: -141.334 where: short stacking energy: -86.068 Base-Backbone interact. energy: 0.108 local terms energy: -86.262753 where: bonds (distance) C4'-P energy: -15.084 bonds (distance) P-C4' energy: -21.407 flat angles C4'-P-C4' energy: -18.287 flat angles P-C4'-P energy: -14.693 tors. eta vs tors. theta energy: -16.791 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: 7 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -210.170900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.170900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.170900 (E_RNA) where: Base-Base interactions energy: -113.850 where: short stacking energy: -72.292 Base-Backbone interact. energy: -0.193 local terms energy: -96.128059 where: bonds (distance) C4'-P energy: -22.532 bonds (distance) P-C4' energy: -23.699 flat angles C4'-P-C4' energy: -18.501 flat angles P-C4'-P energy: -11.461 tors. eta vs tors. theta energy: -19.934 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -221.147696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.147696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.147696 (E_RNA) where: Base-Base interactions energy: -121.693 where: short stacking energy: -71.889 Base-Backbone interact. energy: -0.233 local terms energy: -99.221935 where: bonds (distance) C4'-P energy: -17.466 bonds (distance) P-C4' energy: -22.321 flat angles C4'-P-C4' energy: -24.391 flat angles P-C4'-P energy: -15.496 tors. eta vs tors. theta energy: -19.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -190.043834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.043834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.069425 (E_RNA) where: Base-Base interactions energy: -102.855 where: short stacking energy: -72.400 Base-Backbone interact. energy: -0.009 local terms energy: -87.205012 where: bonds (distance) C4'-P energy: -21.613 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -14.077 flat angles P-C4'-P energy: -7.614 tors. eta vs tors. theta energy: -22.394 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: 6 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -179.109995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.109995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.116203 (E_RNA) where: Base-Base interactions energy: -102.998 where: short stacking energy: -62.947 Base-Backbone interact. energy: -0.143 local terms energy: -75.975421 where: bonds (distance) C4'-P energy: -18.583 bonds (distance) P-C4' energy: -18.185 flat angles C4'-P-C4' energy: -14.181 flat angles P-C4'-P energy: -12.503 tors. eta vs tors. theta energy: -12.523 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: 5 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -162.468788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.468788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.486780 (E_RNA) where: Base-Base interactions energy: -86.991 where: short stacking energy: -56.615 Base-Backbone interact. energy: -0.123 local terms energy: -75.372506 where: bonds (distance) C4'-P energy: -17.727 bonds (distance) P-C4' energy: -20.524 flat angles C4'-P-C4' energy: -18.862 flat angles P-C4'-P energy: -11.963 tors. eta vs tors. theta energy: -6.296 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: 406 Temperature: 1.200000 Total energy: -184.051978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.051978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.101446 (E_RNA) where: Base-Base interactions energy: -98.517 where: short stacking energy: -68.234 Base-Backbone interact. energy: -0.144 local terms energy: -85.439762 where: bonds (distance) C4'-P energy: -17.490 bonds (distance) P-C4' energy: -17.369 flat angles C4'-P-C4' energy: -18.757 flat angles P-C4'-P energy: -13.233 tors. eta vs tors. theta energy: -18.591 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: 406 Temperature: 1.250000 Total energy: -150.762916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.762916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.762916 (E_RNA) where: Base-Base interactions energy: -71.463 where: short stacking energy: -39.815 Base-Backbone interact. energy: -0.240 local terms energy: -79.059724 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -17.874 flat angles C4'-P-C4' energy: -17.948 flat angles P-C4'-P energy: -15.566 tors. eta vs tors. theta energy: -7.349 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: 9, replica: 9 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -158.172914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.172914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.232188 (E_RNA) where: Base-Base interactions energy: -80.468 where: short stacking energy: -43.338 Base-Backbone interact. energy: -0.540 local terms energy: -77.224608 where: bonds (distance) C4'-P energy: -17.688 bonds (distance) P-C4' energy: -17.494 flat angles C4'-P-C4' energy: -19.020 flat angles P-C4'-P energy: -13.956 tors. eta vs tors. theta energy: -9.066 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: 406 Temperature: 1.350000 Total energy: -145.844361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.844361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.868119 (E_RNA) where: Base-Base interactions energy: -73.452 where: short stacking energy: -50.644 Base-Backbone interact. energy: -0.208 local terms energy: -72.207815 where: bonds (distance) C4'-P energy: -17.145 bonds (distance) P-C4' energy: -16.310 flat angles C4'-P-C4' energy: -18.918 flat angles P-C4'-P energy: -12.403 tors. eta vs tors. theta energy: -7.432 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: 2 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -218.083192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.083192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.172137 (E_RNA) where: Base-Base interactions energy: -118.831 where: short stacking energy: -74.879 Base-Backbone interact. energy: -0.164 local terms energy: -99.177490 where: bonds (distance) C4'-P energy: -20.976 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -21.466 flat angles P-C4'-P energy: -10.344 tors. eta vs tors. theta energy: -21.739 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: 4 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -219.570025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.570025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.570025 (E_RNA) where: Base-Base interactions energy: -123.419 where: short stacking energy: -79.546 Base-Backbone interact. energy: -0.098 local terms energy: -96.053533 where: bonds (distance) C4'-P energy: -21.861 bonds (distance) P-C4' energy: -21.115 flat angles C4'-P-C4' energy: -22.656 flat angles P-C4'-P energy: -9.474 tors. eta vs tors. theta energy: -20.948 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: 7 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -218.003325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.003325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.078341 (E_RNA) where: Base-Base interactions energy: -121.253 where: short stacking energy: -82.874 Base-Backbone interact. energy: -0.196 local terms energy: -96.629769 where: bonds (distance) C4'-P energy: -23.414 bonds (distance) P-C4' energy: -13.761 flat angles C4'-P-C4' energy: -19.664 flat angles P-C4'-P energy: -17.796 tors. eta vs tors. theta energy: -21.994 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: 6 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -197.362202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.362202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.418595 (E_RNA) where: Base-Base interactions energy: -112.509 where: short stacking energy: -68.962 Base-Backbone interact. energy: -0.003 local terms energy: -84.906956 where: bonds (distance) C4'-P energy: -18.466 bonds (distance) P-C4' energy: -20.282 flat angles C4'-P-C4' energy: -19.601 flat angles P-C4'-P energy: -11.999 tors. eta vs tors. theta energy: -14.559 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: 5, replica: 8 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -195.405639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.405639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.563516 (E_RNA) where: Base-Base interactions energy: -109.409 where: short stacking energy: -83.651 Base-Backbone interact. energy: 0.542 local terms energy: -86.696489 where: bonds (distance) C4'-P energy: -18.202 bonds (distance) P-C4' energy: -10.514 flat angles C4'-P-C4' energy: -25.359 flat angles P-C4'-P energy: -11.437 tors. eta vs tors. theta energy: -21.184 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: 3 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -171.381320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.381320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.394022 (E_RNA) where: Base-Base interactions energy: -87.433 where: short stacking energy: -57.473 Base-Backbone interact. energy: -0.501 local terms energy: -83.459554 where: bonds (distance) C4'-P energy: -19.866 bonds (distance) P-C4' energy: -21.419 flat angles C4'-P-C4' energy: -18.149 flat angles P-C4'-P energy: -10.748 tors. eta vs tors. theta energy: -13.277 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: 5 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -169.569876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.569876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.577352 (E_RNA) where: Base-Base interactions energy: -100.549 where: short stacking energy: -54.999 Base-Backbone interact. energy: -0.114 local terms energy: -68.914011 where: bonds (distance) C4'-P energy: -17.581 bonds (distance) P-C4' energy: -18.738 flat angles C4'-P-C4' energy: -16.816 flat angles P-C4'-P energy: -9.132 tors. eta vs tors. theta energy: -6.647 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: 9 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -150.943760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.943760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.029098 (E_RNA) where: Base-Base interactions energy: -71.107 where: short stacking energy: -40.995 Base-Backbone interact. energy: -0.279 local terms energy: -79.643027 where: bonds (distance) C4'-P energy: -18.762 bonds (distance) P-C4' energy: -19.775 flat angles C4'-P-C4' energy: -16.546 flat angles P-C4'-P energy: -15.391 tors. eta vs tors. theta energy: -9.168 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: 10 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -147.949293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.949293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.094509 (E_RNA) where: Base-Base interactions energy: -77.837 where: short stacking energy: -40.488 Base-Backbone interact. energy: -0.252 local terms energy: -70.005906 where: bonds (distance) C4'-P energy: -10.464 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -21.324 flat angles P-C4'-P energy: -11.132 tors. eta vs tors. theta energy: -4.016 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: 10, replica: 1 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -138.472978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.472978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.919903 (E_RNA) where: Base-Base interactions energy: -73.411 where: short stacking energy: -42.353 Base-Backbone interact. energy: -0.130 local terms energy: -65.378423 where: bonds (distance) C4'-P energy: -13.114 bonds (distance) P-C4' energy: -21.282 flat angles C4'-P-C4' energy: -16.620 flat angles P-C4'-P energy: -8.754 tors. eta vs tors. theta energy: -5.608 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -232.912943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.912943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.912943 (E_RNA) where: Base-Base interactions energy: -129.580 where: short stacking energy: -87.075 Base-Backbone interact. energy: -0.071 local terms energy: -103.262212 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -22.560 flat angles C4'-P-C4' energy: -23.564 flat angles P-C4'-P energy: -14.588 tors. eta vs tors. theta energy: -21.235 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: 2, replica: 4 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -233.590652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.590652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.590652 (E_RNA) where: Base-Base interactions energy: -136.905 where: short stacking energy: -94.981 Base-Backbone interact. energy: -0.094 local terms energy: -96.591886 where: bonds (distance) C4'-P energy: -16.111 bonds (distance) P-C4' energy: -19.448 flat angles C4'-P-C4' energy: -22.380 flat angles P-C4'-P energy: -11.324 tors. eta vs tors. theta energy: -27.330 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: 3, replica: 6 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -205.492357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.492357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.500581 (E_RNA) where: Base-Base interactions energy: -113.800 where: short stacking energy: -72.443 Base-Backbone interact. energy: -0.400 local terms energy: -91.299875 where: bonds (distance) C4'-P energy: -20.669 bonds (distance) P-C4' energy: -17.542 flat angles C4'-P-C4' energy: -23.314 flat angles P-C4'-P energy: -14.384 tors. eta vs tors. theta energy: -15.391 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: 7 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -214.105918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.105918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.105918 (E_RNA) where: Base-Base interactions energy: -120.887 where: short stacking energy: -76.068 Base-Backbone interact. energy: -0.280 local terms energy: -92.939036 where: bonds (distance) C4'-P energy: -20.304 bonds (distance) P-C4' energy: -21.401 flat angles C4'-P-C4' energy: -18.876 flat angles P-C4'-P energy: -13.627 tors. eta vs tors. theta energy: -18.731 Dist. restrs. and SS energy: -0.000 (S_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: -187.573783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.573783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.578721 (E_RNA) where: Base-Base interactions energy: -99.168 where: short stacking energy: -65.558 Base-Backbone interact. energy: -0.368 local terms energy: -88.042605 where: bonds (distance) C4'-P energy: -18.177 bonds (distance) P-C4' energy: -14.152 flat angles C4'-P-C4' energy: -15.382 flat angles P-C4'-P energy: -16.559 tors. eta vs tors. theta energy: -23.773 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: 8 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -187.363050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.363050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.377560 (E_RNA) where: Base-Base interactions energy: -104.318 where: short stacking energy: -60.471 Base-Backbone interact. energy: 0.315 local terms energy: -83.374636 where: bonds (distance) C4'-P energy: -21.543 bonds (distance) P-C4' energy: -17.012 flat angles C4'-P-C4' energy: -17.211 flat angles P-C4'-P energy: -10.446 tors. eta vs tors. theta energy: -17.162 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: 9 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -167.916035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.916035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.993152 (E_RNA) where: Base-Base interactions energy: -98.365 where: short stacking energy: -56.567 Base-Backbone interact. energy: -0.063 local terms energy: -69.565385 where: bonds (distance) C4'-P energy: -13.844 bonds (distance) P-C4' energy: -19.434 flat angles C4'-P-C4' energy: -15.572 flat angles P-C4'-P energy: -12.834 tors. eta vs tors. theta energy: -7.880 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: 8, replica: 5 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -151.808098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.808098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.820685 (E_RNA) where: Base-Base interactions energy: -71.220 where: short stacking energy: -41.158 Base-Backbone interact. energy: 0.051 local terms energy: -80.651717 where: bonds (distance) C4'-P energy: -17.317 bonds (distance) P-C4' energy: -22.690 flat angles C4'-P-C4' energy: -18.271 flat angles P-C4'-P energy: -18.531 tors. eta vs tors. theta energy: -3.843 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: 1 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -154.559344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.559344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.637704 (E_RNA) where: Base-Base interactions energy: -89.031 where: short stacking energy: -48.880 Base-Backbone interact. energy: -0.467 local terms energy: -65.139422 where: bonds (distance) C4'-P energy: -17.681 bonds (distance) P-C4' energy: -18.716 flat angles C4'-P-C4' energy: -17.980 flat angles P-C4'-P energy: -11.319 tors. eta vs tors. theta energy: 0.556 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: 10, replica: 10 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -141.460068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.460068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.460068 (E_RNA) where: Base-Base interactions energy: -71.391 where: short stacking energy: -40.864 Base-Backbone interact. energy: -0.374 local terms energy: -69.695187 where: bonds (distance) C4'-P energy: -18.806 bonds (distance) P-C4' energy: -12.859 flat angles C4'-P-C4' energy: -20.205 flat angles P-C4'-P energy: -14.507 tors. eta vs tors. theta energy: -3.318 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: 1, replica: 2 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -230.264778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.264778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.562736 (E_RNA) where: Base-Base interactions energy: -127.323 where: short stacking energy: -85.302 Base-Backbone interact. energy: -0.502 local terms energy: -102.737568 where: bonds (distance) C4'-P energy: -20.966 bonds (distance) P-C4' energy: -17.691 flat angles C4'-P-C4' energy: -23.299 flat angles P-C4'-P energy: -15.394 tors. eta vs tors. theta energy: -25.386 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: 2, replica: 4 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -240.480883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.480883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.489866 (E_RNA) where: Base-Base interactions energy: -137.507 where: short stacking energy: -94.181 Base-Backbone interact. energy: -0.148 local terms energy: -102.835025 where: bonds (distance) C4'-P energy: -13.320 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -21.434 flat angles P-C4'-P energy: -16.286 tors. eta vs tors. theta energy: -26.301 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: -198.644441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.644441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.662865 (E_RNA) where: Base-Base interactions energy: -115.339 where: short stacking energy: -66.361 Base-Backbone interact. energy: -0.292 local terms energy: -83.031315 where: bonds (distance) C4'-P energy: -18.405 bonds (distance) P-C4' energy: -20.864 flat angles C4'-P-C4' energy: -21.963 flat angles P-C4'-P energy: -8.495 tors. eta vs tors. theta energy: -13.304 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: 409 Temperature: 1.050000 Total energy: -193.232705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.232705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.342390 (E_RNA) where: Base-Base interactions energy: -96.841 where: short stacking energy: -55.950 Base-Backbone interact. energy: -0.036 local terms energy: -96.465541 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -23.711 flat angles C4'-P-C4' energy: -20.042 flat angles P-C4'-P energy: -18.529 tors. eta vs tors. theta energy: -14.334 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: 5, replica: 7 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -196.697545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.697545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.794484 (E_RNA) where: Base-Base interactions energy: -106.940 where: short stacking energy: -68.962 Base-Backbone interact. energy: -0.180 local terms energy: -89.674287 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -20.823 flat angles C4'-P-C4' energy: -19.990 flat angles P-C4'-P energy: -13.957 tors. eta vs tors. theta energy: -13.163 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: 409 Temperature: 1.150000 Total energy: -169.728201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.728201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.793549 (E_RNA) where: Base-Base interactions energy: -92.349 where: short stacking energy: -50.062 Base-Backbone interact. energy: -0.171 local terms energy: -77.272955 where: bonds (distance) C4'-P energy: -16.007 bonds (distance) P-C4' energy: -19.037 flat angles C4'-P-C4' energy: -21.283 flat angles P-C4'-P energy: -11.654 tors. eta vs tors. theta energy: -9.291 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: 8 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -185.493695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.493695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.493695 (E_RNA) where: Base-Base interactions energy: -102.961 where: short stacking energy: -60.858 Base-Backbone interact. energy: -0.089 local terms energy: -82.443823 where: bonds (distance) C4'-P energy: -13.249 bonds (distance) P-C4' energy: -19.853 flat angles C4'-P-C4' energy: -20.347 flat angles P-C4'-P energy: -12.899 tors. eta vs tors. theta energy: -16.096 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: 1 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -150.870717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.870717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.893339 (E_RNA) where: Base-Base interactions energy: -79.112 where: short stacking energy: -49.364 Base-Backbone interact. energy: -1.179 local terms energy: -70.601703 where: bonds (distance) C4'-P energy: -11.813 bonds (distance) P-C4' energy: -19.539 flat angles C4'-P-C4' energy: -18.521 flat angles P-C4'-P energy: -9.051 tors. eta vs tors. theta energy: -11.678 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: 5 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -144.813819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.813819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.846842 (E_RNA) where: Base-Base interactions energy: -72.358 where: short stacking energy: -42.818 Base-Backbone interact. energy: -0.149 local terms energy: -72.339186 where: bonds (distance) C4'-P energy: -17.924 bonds (distance) P-C4' energy: -21.341 flat angles C4'-P-C4' energy: -15.116 flat angles P-C4'-P energy: -10.008 tors. eta vs tors. theta energy: -7.950 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: 409 Temperature: 1.350000 Total energy: -146.729349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.729349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.729349 (E_RNA) where: Base-Base interactions energy: -72.490 where: short stacking energy: -42.240 Base-Backbone interact. energy: -0.199 local terms energy: -74.040299 where: bonds (distance) C4'-P energy: -17.878 bonds (distance) P-C4' energy: -19.709 flat angles C4'-P-C4' energy: -18.874 flat angles P-C4'-P energy: -9.338 tors. eta vs tors. theta energy: -8.241 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: 410 Temperature: 0.900000 Total energy: -240.970482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.970482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.989872 (E_RNA) where: Base-Base interactions energy: -136.675 where: short stacking energy: -88.935 Base-Backbone interact. energy: -0.096 local terms energy: -104.218160 where: bonds (distance) C4'-P energy: -21.194 bonds (distance) P-C4' energy: -20.251 flat angles C4'-P-C4' energy: -24.145 flat angles P-C4'-P energy: -17.847 tors. eta vs tors. theta energy: -20.781 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: 2 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -216.378895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.378895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.426286 (E_RNA) where: Base-Base interactions energy: -116.719 where: short stacking energy: -73.516 Base-Backbone interact. energy: -0.128 local terms energy: -99.578420 where: bonds (distance) C4'-P energy: -21.456 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -23.056 flat angles P-C4'-P energy: -10.054 tors. eta vs tors. theta energy: -21.751 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: 3 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -208.484705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.484705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.508260 (E_RNA) where: Base-Base interactions energy: -116.283 where: short stacking energy: -70.663 Base-Backbone interact. energy: -0.243 local terms energy: -91.981870 where: bonds (distance) C4'-P energy: -15.864 bonds (distance) P-C4' energy: -22.267 flat angles C4'-P-C4' energy: -18.890 flat angles P-C4'-P energy: -16.166 tors. eta vs tors. theta energy: -18.795 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: 6 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -197.565747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.565747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.565747 (E_RNA) where: Base-Base interactions energy: -110.849 where: short stacking energy: -66.381 Base-Backbone interact. energy: -0.205 local terms energy: -86.511018 where: bonds (distance) C4'-P energy: -17.809 bonds (distance) P-C4' energy: -17.216 flat angles C4'-P-C4' energy: -19.838 flat angles P-C4'-P energy: -14.903 tors. eta vs tors. theta energy: -16.744 Dist. restrs. and SS energy: 0.000 (S_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: -187.545158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.545158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.556409 (E_RNA) where: Base-Base interactions energy: -95.153 where: short stacking energy: -55.879 Base-Backbone interact. energy: -0.232 local terms energy: -92.172094 where: bonds (distance) C4'-P energy: -20.201 bonds (distance) P-C4' energy: -23.053 flat angles C4'-P-C4' energy: -21.523 flat angles P-C4'-P energy: -14.368 tors. eta vs tors. theta energy: -13.027 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: 410 Temperature: 1.150000 Total energy: -164.586890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.586890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.675212 (E_RNA) where: Base-Base interactions energy: -107.870 where: short stacking energy: -59.713 Base-Backbone interact. energy: 0.053 local terms energy: -56.858495 where: bonds (distance) C4'-P energy: -13.222 bonds (distance) P-C4' energy: -11.591 flat angles C4'-P-C4' energy: -14.372 flat angles P-C4'-P energy: -8.576 tors. eta vs tors. theta energy: -9.098 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: 8 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -174.717246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.717246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.741375 (E_RNA) where: Base-Base interactions energy: -92.497 where: short stacking energy: -57.794 Base-Backbone interact. energy: -0.075 local terms energy: -82.169647 where: bonds (distance) C4'-P energy: -18.431 bonds (distance) P-C4' energy: -18.824 flat angles C4'-P-C4' energy: -17.235 flat angles P-C4'-P energy: -15.090 tors. eta vs tors. theta energy: -12.589 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: 1 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -170.185493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.185493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.195065 (E_RNA) where: Base-Base interactions energy: -83.208 where: short stacking energy: -54.289 Base-Backbone interact. energy: -0.096 local terms energy: -86.890853 where: bonds (distance) C4'-P energy: -22.859 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -14.987 flat angles P-C4'-P energy: -17.138 tors. eta vs tors. theta energy: -8.551 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: 10 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -152.439769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.439769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.548138 (E_RNA) where: Base-Base interactions energy: -78.732 where: short stacking energy: -38.113 Base-Backbone interact. energy: -0.556 local terms energy: -73.260643 where: bonds (distance) C4'-P energy: -14.718 bonds (distance) P-C4' energy: -22.414 flat angles C4'-P-C4' energy: -17.802 flat angles P-C4'-P energy: -12.369 tors. eta vs tors. theta energy: -5.959 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: 10, replica: 5 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -162.681093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.681093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.681093 (E_RNA) where: Base-Base interactions energy: -78.483 where: short stacking energy: -50.646 Base-Backbone interact. energy: -0.128 local terms energy: -84.070370 where: bonds (distance) C4'-P energy: -18.224 bonds (distance) P-C4' energy: -22.784 flat angles C4'-P-C4' energy: -16.609 flat angles P-C4'-P energy: -8.924 tors. eta vs tors. theta energy: -17.528 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: 1, replica: 4 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -229.205707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.205707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.236849 (E_RNA) where: Base-Base interactions energy: -127.225 where: short stacking energy: -83.313 Base-Backbone interact. energy: -0.035 local terms energy: -101.977089 where: bonds (distance) C4'-P energy: -17.751 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -24.008 flat angles P-C4'-P energy: -12.704 tors. eta vs tors. theta energy: -23.588 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: 2 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -222.140702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.140702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.140702 (E_RNA) where: Base-Base interactions energy: -121.715 where: short stacking energy: -79.110 Base-Backbone interact. energy: -0.142 local terms energy: -100.283728 where: bonds (distance) C4'-P energy: -23.649 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -19.742 flat angles P-C4'-P energy: -12.156 tors. eta vs tors. theta energy: -25.047 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: 3, replica: 3 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -199.518347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.518347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.576999 (E_RNA) where: Base-Base interactions energy: -115.501 where: short stacking energy: -68.029 Base-Backbone interact. energy: -0.624 local terms energy: -83.452644 where: bonds (distance) C4'-P energy: -14.421 bonds (distance) P-C4' energy: -15.589 flat angles C4'-P-C4' energy: -21.615 flat angles P-C4'-P energy: -14.736 tors. eta vs tors. theta energy: -17.092 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: 4, replica: 7 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -200.753165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.753165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.818596 (E_RNA) where: Base-Base interactions energy: -104.991 where: short stacking energy: -63.821 Base-Backbone interact. energy: -0.071 local terms energy: -95.756352 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -20.425 flat angles C4'-P-C4' energy: -23.814 flat angles P-C4'-P energy: -10.131 tors. eta vs tors. theta energy: -19.893 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: 6 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -190.844942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.844942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.846321 (E_RNA) where: Base-Base interactions energy: -109.215 where: short stacking energy: -65.935 Base-Backbone interact. energy: -0.093 local terms energy: -81.538310 where: bonds (distance) C4'-P energy: -15.675 bonds (distance) P-C4' energy: -21.951 flat angles C4'-P-C4' energy: -16.634 flat angles P-C4'-P energy: -12.424 tors. eta vs tors. theta energy: -14.854 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: 9 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -179.140003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.140003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.209092 (E_RNA) where: Base-Base interactions energy: -97.546 where: short stacking energy: -65.568 Base-Backbone interact. energy: -0.259 local terms energy: -81.404701 where: bonds (distance) C4'-P energy: -16.241 bonds (distance) P-C4' energy: -20.522 flat angles C4'-P-C4' energy: -17.396 flat angles P-C4'-P energy: -12.454 tors. eta vs tors. theta energy: -14.791 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: 8 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -156.737485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.737485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.778641 (E_RNA) where: Base-Base interactions energy: -80.613 where: short stacking energy: -45.231 Base-Backbone interact. energy: -0.158 local terms energy: -76.007376 where: bonds (distance) C4'-P energy: -18.119 bonds (distance) P-C4' energy: -18.376 flat angles C4'-P-C4' energy: -16.117 flat angles P-C4'-P energy: -12.173 tors. eta vs tors. theta energy: -11.223 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: 1 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -150.591043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.591043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.624123 (E_RNA) where: Base-Base interactions energy: -72.765 where: short stacking energy: -44.084 Base-Backbone interact. energy: -0.128 local terms energy: -77.731527 where: bonds (distance) C4'-P energy: -20.834 bonds (distance) P-C4' energy: -19.206 flat angles C4'-P-C4' energy: -19.348 flat angles P-C4'-P energy: -9.606 tors. eta vs tors. theta energy: -8.738 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: 411 Temperature: 1.300000 Total energy: -164.569799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.569799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.625547 (E_RNA) where: Base-Base interactions energy: -83.251 where: short stacking energy: -52.948 Base-Backbone interact. energy: -0.093 local terms energy: -81.282197 where: bonds (distance) C4'-P energy: -20.418 bonds (distance) P-C4' energy: -20.693 flat angles C4'-P-C4' energy: -16.887 flat angles P-C4'-P energy: -13.264 tors. eta vs tors. theta energy: -10.019 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: 5 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -140.518644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.518644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.523267 (E_RNA) where: Base-Base interactions energy: -71.877 where: short stacking energy: -40.686 Base-Backbone interact. energy: -0.618 local terms energy: -68.028811 where: bonds (distance) C4'-P energy: -21.050 bonds (distance) P-C4' energy: -20.619 flat angles C4'-P-C4' energy: -15.127 flat angles P-C4'-P energy: -11.535 tors. eta vs tors. theta energy: 0.302 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: 4 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -241.867686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.867686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.867686 (E_RNA) where: Base-Base interactions energy: -131.350 where: short stacking energy: -90.182 Base-Backbone interact. energy: -0.104 local terms energy: -110.414326 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -21.657 flat angles P-C4'-P energy: -12.647 tors. eta vs tors. theta energy: -28.282 Dist. restrs. and SS energy: 0.000 (S_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: 412 Temperature: 0.950000 Total energy: -211.321178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.321178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.324657 (E_RNA) where: Base-Base interactions energy: -110.192 where: short stacking energy: -74.463 Base-Backbone interact. energy: -0.032 local terms energy: -101.101429 where: bonds (distance) C4'-P energy: -16.958 bonds (distance) P-C4' energy: -23.484 flat angles C4'-P-C4' energy: -22.601 flat angles P-C4'-P energy: -16.320 tors. eta vs tors. theta energy: -21.738 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: 412 Temperature: 1.000000 Total energy: -204.521153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.521153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.609919 (E_RNA) where: Base-Base interactions energy: -114.848 where: short stacking energy: -63.652 Base-Backbone interact. energy: -0.182 local terms energy: -89.579771 where: bonds (distance) C4'-P energy: -21.691 bonds (distance) P-C4' energy: -20.986 flat angles C4'-P-C4' energy: -18.820 flat angles P-C4'-P energy: -8.241 tors. eta vs tors. theta energy: -19.842 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: 4, replica: 7 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -196.406440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.406440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.536858 (E_RNA) where: Base-Base interactions energy: -109.897 where: short stacking energy: -62.763 Base-Backbone interact. energy: -0.190 local terms energy: -86.449240 where: bonds (distance) C4'-P energy: -12.783 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -21.830 flat angles P-C4'-P energy: -13.913 tors. eta vs tors. theta energy: -14.986 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: 9 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -166.623095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.623095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.623095 (E_RNA) where: Base-Base interactions energy: -97.159 where: short stacking energy: -51.009 Base-Backbone interact. energy: 5.669 local terms energy: -75.132954 where: bonds (distance) C4'-P energy: -21.808 bonds (distance) P-C4' energy: -17.406 flat angles C4'-P-C4' energy: -15.812 flat angles P-C4'-P energy: -10.576 tors. eta vs tors. theta energy: -9.531 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: 6, replica: 6 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -176.255312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.255312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.255312 (E_RNA) where: Base-Base interactions energy: -95.345 where: short stacking energy: -58.899 Base-Backbone interact. energy: -0.157 local terms energy: -80.753259 where: bonds (distance) C4'-P energy: -13.261 bonds (distance) P-C4' energy: -20.882 flat angles C4'-P-C4' energy: -21.494 flat angles P-C4'-P energy: -12.418 tors. eta vs tors. theta energy: -12.699 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: 7, replica: 8 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -162.084974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.084974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.084974 (E_RNA) where: Base-Base interactions energy: -87.412 where: short stacking energy: -57.116 Base-Backbone interact. energy: -0.238 local terms energy: -74.435628 where: bonds (distance) C4'-P energy: -14.555 bonds (distance) P-C4' energy: -20.192 flat angles C4'-P-C4' energy: -17.945 flat angles P-C4'-P energy: -8.507 tors. eta vs tors. theta energy: -13.237 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: 8, replica: 1 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -155.548246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.548246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.640955 (E_RNA) where: Base-Base interactions energy: -73.549 where: short stacking energy: -47.096 Base-Backbone interact. energy: -0.297 local terms energy: -81.795106 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -20.937 flat angles C4'-P-C4' energy: -16.524 flat angles P-C4'-P energy: -13.252 tors. eta vs tors. theta energy: -10.279 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: 5 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -139.097200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.097200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.260974 (E_RNA) where: Base-Base interactions energy: -81.045 where: short stacking energy: -53.579 Base-Backbone interact. energy: 1.017 local terms energy: -59.232577 where: bonds (distance) C4'-P energy: -6.308 bonds (distance) P-C4' energy: -19.141 flat angles C4'-P-C4' energy: -15.234 flat angles P-C4'-P energy: -9.231 tors. eta vs tors. theta energy: -9.319 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: 10 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -138.656479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.656479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.656479 (E_RNA) where: Base-Base interactions energy: -72.880 where: short stacking energy: -43.983 Base-Backbone interact. energy: -0.248 local terms energy: -65.528368 where: bonds (distance) C4'-P energy: -15.419 bonds (distance) P-C4' energy: -20.507 flat angles C4'-P-C4' energy: -17.447 flat angles P-C4'-P energy: -5.736 tors. eta vs tors. theta energy: -6.418 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -238.699768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.699768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.733250 (E_RNA) where: Base-Base interactions energy: -135.008 where: short stacking energy: -87.333 Base-Backbone interact. energy: -0.037 local terms energy: -103.688579 where: bonds (distance) C4'-P energy: -18.373 bonds (distance) P-C4' energy: -20.598 flat angles C4'-P-C4' energy: -24.379 flat angles P-C4'-P energy: -14.841 tors. eta vs tors. theta energy: -25.497 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: 3 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -205.070602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.070602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.070602 (E_RNA) where: Base-Base interactions energy: -106.554 where: short stacking energy: -60.860 Base-Backbone interact. energy: 0.475 local terms energy: -98.991869 where: bonds (distance) C4'-P energy: -18.856 bonds (distance) P-C4' energy: -23.117 flat angles C4'-P-C4' energy: -22.391 flat angles P-C4'-P energy: -17.487 tors. eta vs tors. theta energy: -17.141 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: 3, replica: 2 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -205.854916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.854916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.854916 (E_RNA) where: Base-Base interactions energy: -117.635 where: short stacking energy: -64.054 Base-Backbone interact. energy: -0.522 local terms energy: -87.698735 where: bonds (distance) C4'-P energy: -16.807 bonds (distance) P-C4' energy: -20.570 flat angles C4'-P-C4' energy: -19.921 flat angles P-C4'-P energy: -12.650 tors. eta vs tors. theta energy: -17.750 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: 4, replica: 7 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -210.589145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.589145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.589145 (E_RNA) where: Base-Base interactions energy: -117.968 where: short stacking energy: -73.000 Base-Backbone interact. energy: -0.313 local terms energy: -92.308459 where: bonds (distance) C4'-P energy: -18.418 bonds (distance) P-C4' energy: -24.213 flat angles C4'-P-C4' energy: -18.496 flat angles P-C4'-P energy: -12.175 tors. eta vs tors. theta energy: -19.007 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -192.187393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.187393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.609277 (E_RNA) where: Base-Base interactions energy: -105.330 where: short stacking energy: -69.205 Base-Backbone interact. energy: -0.096 local terms energy: -87.183308 where: bonds (distance) C4'-P energy: -18.658 bonds (distance) P-C4' energy: -19.339 flat angles C4'-P-C4' energy: -19.360 flat angles P-C4'-P energy: -9.904 tors. eta vs tors. theta energy: -19.922 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: 6, replica: 8 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -154.000481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.000481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.013505 (E_RNA) where: Base-Base interactions energy: -78.431 where: short stacking energy: -53.222 Base-Backbone interact. energy: -0.018 local terms energy: -75.565091 where: bonds (distance) C4'-P energy: -14.845 bonds (distance) P-C4' energy: -20.549 flat angles C4'-P-C4' energy: -17.602 flat angles P-C4'-P energy: -15.595 tors. eta vs tors. theta energy: -6.975 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: 413 Temperature: 1.200000 Total energy: -160.100394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.100394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.153179 (E_RNA) where: Base-Base interactions energy: -83.366 where: short stacking energy: -55.177 Base-Backbone interact. energy: -0.203 local terms energy: -76.584937 where: bonds (distance) C4'-P energy: -18.525 bonds (distance) P-C4' energy: -21.415 flat angles C4'-P-C4' energy: -17.688 flat angles P-C4'-P energy: -13.069 tors. eta vs tors. theta energy: -5.888 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: 5 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -170.997251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.997251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.118158 (E_RNA) where: Base-Base interactions energy: -90.090 where: short stacking energy: -51.583 Base-Backbone interact. energy: -0.494 local terms energy: -80.534256 where: bonds (distance) C4'-P energy: -20.497 bonds (distance) P-C4' energy: -18.556 flat angles C4'-P-C4' energy: -19.439 flat angles P-C4'-P energy: -11.211 tors. eta vs tors. theta energy: -10.831 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: 9, replica: 1 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -145.042444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.042444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.056553 (E_RNA) where: Base-Base interactions energy: -74.755 where: short stacking energy: -44.449 Base-Backbone interact. energy: -0.215 local terms energy: -70.086977 where: bonds (distance) C4'-P energy: -23.512 bonds (distance) P-C4' energy: -22.340 flat angles C4'-P-C4' energy: -9.164 flat angles P-C4'-P energy: -8.719 tors. eta vs tors. theta energy: -6.351 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: 10 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -149.134620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.134620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.136848 (E_RNA) where: Base-Base interactions energy: -82.658 where: short stacking energy: -48.777 Base-Backbone interact. energy: -0.217 local terms energy: -66.261535 where: bonds (distance) C4'-P energy: -9.561 bonds (distance) P-C4' energy: -18.026 flat angles C4'-P-C4' energy: -22.081 flat angles P-C4'-P energy: -10.599 tors. eta vs tors. theta energy: -5.994 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: 4 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -242.121617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.121617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.125887 (E_RNA) where: Base-Base interactions energy: -142.227 where: short stacking energy: -98.627 Base-Backbone interact. energy: -0.495 local terms energy: -99.404162 where: bonds (distance) C4'-P energy: -17.464 bonds (distance) P-C4' energy: -22.290 flat angles C4'-P-C4' energy: -19.786 flat angles P-C4'-P energy: -11.162 tors. eta vs tors. theta energy: -28.702 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: 414 Temperature: 0.950000 Total energy: -193.648793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.648793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.648793 (E_RNA) where: Base-Base interactions energy: -100.855 where: short stacking energy: -71.699 Base-Backbone interact. energy: 0.213 local terms energy: -93.006584 where: bonds (distance) C4'-P energy: -20.019 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -22.370 flat angles P-C4'-P energy: -16.564 tors. eta vs tors. theta energy: -10.986 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: 3, replica: 2 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -194.487423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.487423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.673179 (E_RNA) where: Base-Base interactions energy: -101.073 where: short stacking energy: -72.288 Base-Backbone interact. energy: -0.034 local terms energy: -93.565695 where: bonds (distance) C4'-P energy: -21.588 bonds (distance) P-C4' energy: -21.969 flat angles C4'-P-C4' energy: -21.123 flat angles P-C4'-P energy: -10.842 tors. eta vs tors. theta energy: -18.043 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: 7 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -201.146868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.146868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.316674 (E_RNA) where: Base-Base interactions energy: -110.447 where: short stacking energy: -70.808 Base-Backbone interact. energy: -0.005 local terms energy: -90.864934 where: bonds (distance) C4'-P energy: -21.625 bonds (distance) P-C4' energy: -21.723 flat angles C4'-P-C4' energy: -17.937 flat angles P-C4'-P energy: -12.760 tors. eta vs tors. theta energy: -16.820 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: 5, replica: 9 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -187.876899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.876899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.930595 (E_RNA) where: Base-Base interactions energy: -105.327 where: short stacking energy: -58.675 Base-Backbone interact. energy: -0.064 local terms energy: -82.540321 where: bonds (distance) C4'-P energy: -23.219 bonds (distance) P-C4' energy: -16.536 flat angles C4'-P-C4' energy: -14.273 flat angles P-C4'-P energy: -12.645 tors. eta vs tors. theta energy: -15.866 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: 6, replica: 8 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -173.063284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.063284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.063284 (E_RNA) where: Base-Base interactions energy: -87.555 where: short stacking energy: -58.609 Base-Backbone interact. energy: -0.206 local terms energy: -85.301439 where: bonds (distance) C4'-P energy: -18.981 bonds (distance) P-C4' energy: -19.861 flat angles C4'-P-C4' energy: -21.041 flat angles P-C4'-P energy: -15.553 tors. eta vs tors. theta energy: -9.867 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -157.128730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.128730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.199184 (E_RNA) where: Base-Base interactions energy: -73.739 where: short stacking energy: -46.168 Base-Backbone interact. energy: -0.293 local terms energy: -83.166936 where: bonds (distance) C4'-P energy: -21.414 bonds (distance) P-C4' energy: -19.817 flat angles C4'-P-C4' energy: -16.070 flat angles P-C4'-P energy: -16.235 tors. eta vs tors. theta energy: -9.631 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: 5 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -158.804826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.804826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.804826 (E_RNA) where: Base-Base interactions energy: -85.819 where: short stacking energy: -52.093 Base-Backbone interact. energy: -0.360 local terms energy: -72.625509 where: bonds (distance) C4'-P energy: -15.155 bonds (distance) P-C4' energy: -21.274 flat angles C4'-P-C4' energy: -21.526 flat angles P-C4'-P energy: -3.414 tors. eta vs tors. theta energy: -11.256 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: 10 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -135.192336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.192336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.204721 (E_RNA) where: Base-Base interactions energy: -69.955 where: short stacking energy: -40.710 Base-Backbone interact. energy: 3.631 local terms energy: -68.881526 where: bonds (distance) C4'-P energy: -18.643 bonds (distance) P-C4' energy: -19.562 flat angles C4'-P-C4' energy: -18.440 flat angles P-C4'-P energy: -12.188 tors. eta vs tors. theta energy: -0.048 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: 414 Temperature: 1.350000 Total energy: -139.501786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.501786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.501786 (E_RNA) where: Base-Base interactions energy: -81.351 where: short stacking energy: -45.970 Base-Backbone interact. energy: -0.233 local terms energy: -57.917996 where: bonds (distance) C4'-P energy: -7.484 bonds (distance) P-C4' energy: -12.862 flat angles C4'-P-C4' energy: -24.017 flat angles P-C4'-P energy: -10.095 tors. eta vs tors. theta energy: -3.460 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: 1, replica: 4 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -224.774533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.774533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.867814 (E_RNA) where: Base-Base interactions energy: -122.877 where: short stacking energy: -83.217 Base-Backbone interact. energy: -0.077 local terms energy: -101.914043 where: bonds (distance) C4'-P energy: -15.428 bonds (distance) P-C4' energy: -22.968 flat angles C4'-P-C4' energy: -23.961 flat angles P-C4'-P energy: -16.015 tors. eta vs tors. theta energy: -23.542 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: 2 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -233.503097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.503097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.503097 (E_RNA) where: Base-Base interactions energy: -133.192 where: short stacking energy: -86.919 Base-Backbone interact. energy: -0.031 local terms energy: -100.280005 where: bonds (distance) C4'-P energy: -19.585 bonds (distance) P-C4' energy: -19.644 flat angles C4'-P-C4' energy: -19.568 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -22.795 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: 3 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -206.689077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.689077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.698226 (E_RNA) where: Base-Base interactions energy: -127.454 where: short stacking energy: -80.901 Base-Backbone interact. energy: -0.096 local terms energy: -79.148595 where: bonds (distance) C4'-P energy: -15.154 bonds (distance) P-C4' energy: -20.287 flat angles C4'-P-C4' energy: -13.501 flat angles P-C4'-P energy: -11.683 tors. eta vs tors. theta energy: -18.524 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: 415 Temperature: 1.050000 Total energy: -198.153918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.153918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.186536 (E_RNA) where: Base-Base interactions energy: -107.748 where: short stacking energy: -68.925 Base-Backbone interact. energy: -0.065 local terms energy: -90.373429 where: bonds (distance) C4'-P energy: -19.986 bonds (distance) P-C4' energy: -20.949 flat angles C4'-P-C4' energy: -21.911 flat angles P-C4'-P energy: -11.151 tors. eta vs tors. theta energy: -16.376 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: 415 Temperature: 1.100000 Total energy: -186.020860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.020860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.069154 (E_RNA) where: Base-Base interactions energy: -101.266 where: short stacking energy: -70.840 Base-Backbone interact. energy: -0.520 local terms energy: -84.282537 where: bonds (distance) C4'-P energy: -19.325 bonds (distance) P-C4' energy: -16.094 flat angles C4'-P-C4' energy: -19.678 flat angles P-C4'-P energy: -15.933 tors. eta vs tors. theta energy: -13.252 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: 6 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -170.242876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.242876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.242876 (E_RNA) where: Base-Base interactions energy: -95.565 where: short stacking energy: -52.319 Base-Backbone interact. energy: -0.082 local terms energy: -74.596144 where: bonds (distance) C4'-P energy: -18.972 bonds (distance) P-C4' energy: -20.507 flat angles C4'-P-C4' energy: -14.928 flat angles P-C4'-P energy: -11.533 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: 7, replica: 8 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -170.559016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.559016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.634181 (E_RNA) where: Base-Base interactions energy: -98.206 where: short stacking energy: -55.331 Base-Backbone interact. energy: -0.217 local terms energy: -72.210933 where: bonds (distance) C4'-P energy: -20.141 bonds (distance) P-C4' energy: -14.384 flat angles C4'-P-C4' energy: -19.182 flat angles P-C4'-P energy: -8.715 tors. eta vs tors. theta energy: -9.790 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: 5 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -138.500752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.500752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.518763 (E_RNA) where: Base-Base interactions energy: -73.793 where: short stacking energy: -46.769 Base-Backbone interact. energy: -1.149 local terms energy: -63.577638 where: bonds (distance) C4'-P energy: -11.968 bonds (distance) P-C4' energy: -20.705 flat angles C4'-P-C4' energy: -17.004 flat angles P-C4'-P energy: -6.199 tors. eta vs tors. theta energy: -7.702 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: 10 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -148.658365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.658365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.671131 (E_RNA) where: Base-Base interactions energy: -72.254 where: short stacking energy: -38.906 Base-Backbone interact. energy: 0.775 local terms energy: -77.192143 where: bonds (distance) C4'-P energy: -13.880 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -13.257 flat angles P-C4'-P energy: -10.823 tors. eta vs tors. theta energy: -16.381 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: 415 Temperature: 1.350000 Total energy: -142.334924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.334924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.538151 (E_RNA) where: Base-Base interactions energy: -71.059 where: short stacking energy: -38.331 Base-Backbone interact. energy: -0.118 local terms energy: -71.360817 where: bonds (distance) C4'-P energy: -17.118 bonds (distance) P-C4' energy: -15.488 flat angles C4'-P-C4' energy: -15.787 flat angles P-C4'-P energy: -14.025 tors. eta vs tors. theta energy: -8.943 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: 4 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -225.704975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.704975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.850780 (E_RNA) where: Base-Base interactions energy: -130.586 where: short stacking energy: -83.410 Base-Backbone interact. energy: -0.098 local terms energy: -95.166458 where: bonds (distance) C4'-P energy: -20.136 bonds (distance) P-C4' energy: -16.629 flat angles C4'-P-C4' energy: -23.717 flat angles P-C4'-P energy: -13.937 tors. eta vs tors. theta energy: -20.748 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: 2 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -223.860804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.860804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.860804 (E_RNA) where: Base-Base interactions energy: -124.395 where: short stacking energy: -78.338 Base-Backbone interact. energy: -0.172 local terms energy: -99.293783 where: bonds (distance) C4'-P energy: -20.338 bonds (distance) P-C4' energy: -19.760 flat angles C4'-P-C4' energy: -23.327 flat angles P-C4'-P energy: -16.842 tors. eta vs tors. theta energy: -19.027 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: 3 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -208.839308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.839308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.839308 (E_RNA) where: Base-Base interactions energy: -116.347 where: short stacking energy: -74.035 Base-Backbone interact. energy: -0.064 local terms energy: -92.428273 where: bonds (distance) C4'-P energy: -26.059 bonds (distance) P-C4' energy: -16.662 flat angles C4'-P-C4' energy: -19.664 flat angles P-C4'-P energy: -13.257 tors. eta vs tors. theta energy: -16.785 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: 7 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -192.375707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.375707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.375707 (E_RNA) where: Base-Base interactions energy: -102.094 where: short stacking energy: -55.844 Base-Backbone interact. energy: -0.372 local terms energy: -89.909639 where: bonds (distance) C4'-P energy: -18.731 bonds (distance) P-C4' energy: -21.478 flat angles C4'-P-C4' energy: -20.655 flat angles P-C4'-P energy: -17.611 tors. eta vs tors. theta energy: -11.436 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: 5, replica: 6 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -183.536141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.536141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.875596 (E_RNA) where: Base-Base interactions energy: -101.048 where: short stacking energy: -62.386 Base-Backbone interact. energy: -0.322 local terms energy: -82.505843 where: bonds (distance) C4'-P energy: -22.626 bonds (distance) P-C4' energy: -20.016 flat angles C4'-P-C4' energy: -18.072 flat angles P-C4'-P energy: -12.742 tors. eta vs tors. theta energy: -9.050 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -179.836173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.836173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.891302 (E_RNA) where: Base-Base interactions energy: -105.470 where: short stacking energy: -67.792 Base-Backbone interact. energy: -0.152 local terms energy: -74.269194 where: bonds (distance) C4'-P energy: -6.974 bonds (distance) P-C4' energy: -20.753 flat angles C4'-P-C4' energy: -19.224 flat angles P-C4'-P energy: -12.073 tors. eta vs tors. theta energy: -15.246 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: 5 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -178.532445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.532445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.573960 (E_RNA) where: Base-Base interactions energy: -93.884 where: short stacking energy: -53.431 Base-Backbone interact. energy: -0.184 local terms energy: -84.506234 where: bonds (distance) C4'-P energy: -18.654 bonds (distance) P-C4' energy: -22.249 flat angles C4'-P-C4' energy: -17.263 flat angles P-C4'-P energy: -14.163 tors. eta vs tors. theta energy: -12.177 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: 8 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -159.447039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.447039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.447039 (E_RNA) where: Base-Base interactions energy: -78.164 where: short stacking energy: -48.720 Base-Backbone interact. energy: 0.672 local terms energy: -81.955224 where: bonds (distance) C4'-P energy: -19.266 bonds (distance) P-C4' energy: -22.814 flat angles C4'-P-C4' energy: -15.432 flat angles P-C4'-P energy: -11.307 tors. eta vs tors. theta energy: -13.135 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: 9, replica: 1 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -145.919862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.919862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.990330 (E_RNA) where: Base-Base interactions energy: -61.723 where: short stacking energy: -30.765 Base-Backbone interact. energy: -0.139 local terms energy: -84.128548 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -20.614 flat angles C4'-P-C4' energy: -16.067 flat angles P-C4'-P energy: -11.977 tors. eta vs tors. theta energy: -12.299 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: 10, replica: 10 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -128.434640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.434640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.524111 (E_RNA) where: Base-Base interactions energy: -59.589 where: short stacking energy: -35.567 Base-Backbone interact. energy: -0.376 local terms energy: -68.558367 where: bonds (distance) C4'-P energy: -15.324 bonds (distance) P-C4' energy: -20.195 flat angles C4'-P-C4' energy: -21.201 flat angles P-C4'-P energy: -7.999 tors. eta vs tors. theta energy: -3.840 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: 417 Temperature: 0.900000 Total energy: -227.378939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.378939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.384913 (E_RNA) where: Base-Base interactions energy: -127.670 where: short stacking energy: -82.049 Base-Backbone interact. energy: -0.024 local terms energy: -99.690927 where: bonds (distance) C4'-P energy: -20.835 bonds (distance) P-C4' energy: -22.948 flat angles C4'-P-C4' energy: -20.498 flat angles P-C4'-P energy: -13.661 tors. eta vs tors. theta energy: -21.749 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: 2 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -214.715288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.715288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.722160 (E_RNA) where: Base-Base interactions energy: -123.195 where: short stacking energy: -79.925 Base-Backbone interact. energy: 0.148 local terms energy: -91.674680 where: bonds (distance) C4'-P energy: -16.998 bonds (distance) P-C4' energy: -18.153 flat angles C4'-P-C4' energy: -19.170 flat angles P-C4'-P energy: -15.957 tors. eta vs tors. theta energy: -21.396 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: 3 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -201.168189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.168189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.216612 (E_RNA) where: Base-Base interactions energy: -110.532 where: short stacking energy: -70.040 Base-Backbone interact. energy: -0.175 local terms energy: -90.509657 where: bonds (distance) C4'-P energy: -14.492 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -22.502 flat angles P-C4'-P energy: -10.618 tors. eta vs tors. theta energy: -18.953 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: 7 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -191.108078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.108078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.205541 (E_RNA) where: Base-Base interactions energy: -95.460 where: short stacking energy: -66.926 Base-Backbone interact. energy: -0.140 local terms energy: -95.605492 where: bonds (distance) C4'-P energy: -22.772 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -20.323 flat angles P-C4'-P energy: -13.978 tors. eta vs tors. theta energy: -14.102 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: 5, replica: 6 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -182.599841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.599841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.606583 (E_RNA) where: Base-Base interactions energy: -104.175 where: short stacking energy: -62.356 Base-Backbone interact. energy: 0.349 local terms energy: -78.780828 where: bonds (distance) C4'-P energy: -11.504 bonds (distance) P-C4' energy: -18.633 flat angles C4'-P-C4' energy: -20.611 flat angles P-C4'-P energy: -12.526 tors. eta vs tors. theta energy: -15.507 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: 5 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -166.743349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.743349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.743349 (E_RNA) where: Base-Base interactions energy: -92.139 where: short stacking energy: -55.236 Base-Backbone interact. energy: 1.247 local terms energy: -75.851217 where: bonds (distance) C4'-P energy: -18.592 bonds (distance) P-C4' energy: -19.589 flat angles C4'-P-C4' energy: -14.606 flat angles P-C4'-P energy: -10.552 tors. eta vs tors. theta energy: -12.512 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: 7, replica: 9 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -173.126312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.126312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.165415 (E_RNA) where: Base-Base interactions energy: -97.386 where: short stacking energy: -64.792 Base-Backbone interact. energy: -0.570 local terms energy: -75.209064 where: bonds (distance) C4'-P energy: -15.995 bonds (distance) P-C4' energy: -18.888 flat angles C4'-P-C4' energy: -22.251 flat angles P-C4'-P energy: 1.989 tors. eta vs tors. theta energy: -20.063 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: 1 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -149.864325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.864325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.892199 (E_RNA) where: Base-Base interactions energy: -70.696 where: short stacking energy: -40.827 Base-Backbone interact. energy: -0.471 local terms energy: -78.725173 where: bonds (distance) C4'-P energy: -19.030 bonds (distance) P-C4' energy: -21.848 flat angles C4'-P-C4' energy: -18.697 flat angles P-C4'-P energy: -8.586 tors. eta vs tors. theta energy: -10.564 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: 8 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -134.083123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.083123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.083123 (E_RNA) where: Base-Base interactions energy: -65.645 where: short stacking energy: -38.437 Base-Backbone interact. energy: -0.173 local terms energy: -68.264900 where: bonds (distance) C4'-P energy: -13.031 bonds (distance) P-C4' energy: -23.111 flat angles C4'-P-C4' energy: -15.039 flat angles P-C4'-P energy: -15.773 tors. eta vs tors. theta energy: -1.311 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -152.344975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.344975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.344975 (E_RNA) where: Base-Base interactions energy: -87.116 where: short stacking energy: -42.186 Base-Backbone interact. energy: -0.185 local terms energy: -65.044348 where: bonds (distance) C4'-P energy: -17.494 bonds (distance) P-C4' energy: -17.406 flat angles C4'-P-C4' energy: -15.013 flat angles P-C4'-P energy: -9.284 tors. eta vs tors. theta energy: -5.847 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: 1, replica: 2 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -218.067765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.067765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.071683 (E_RNA) where: Base-Base interactions energy: -124.207 where: short stacking energy: -82.111 Base-Backbone interact. energy: -0.008 local terms energy: -93.856812 where: bonds (distance) C4'-P energy: -19.527 bonds (distance) P-C4' energy: -23.380 flat angles C4'-P-C4' energy: -16.222 flat angles P-C4'-P energy: -14.138 tors. eta vs tors. theta energy: -20.589 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: 418 Temperature: 0.950000 Total energy: -227.607827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.607827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.614923 (E_RNA) where: Base-Base interactions energy: -125.422 where: short stacking energy: -85.419 Base-Backbone interact. energy: -0.029 local terms energy: -102.163754 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -19.956 flat angles C4'-P-C4' energy: -20.751 flat angles P-C4'-P energy: -17.099 tors. eta vs tors. theta energy: -20.256 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: 3 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -200.071003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.071003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.071003 (E_RNA) where: Base-Base interactions energy: -108.276 where: short stacking energy: -66.513 Base-Backbone interact. energy: -0.159 local terms energy: -91.636143 where: bonds (distance) C4'-P energy: -19.254 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -21.680 flat angles P-C4'-P energy: -12.731 tors. eta vs tors. theta energy: -14.037 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: 7 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -199.784547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.784547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.784547 (E_RNA) where: Base-Base interactions energy: -105.315 where: short stacking energy: -74.299 Base-Backbone interact. energy: 1.970 local terms energy: -96.439949 where: bonds (distance) C4'-P energy: -18.338 bonds (distance) P-C4' energy: -23.186 flat angles C4'-P-C4' energy: -19.351 flat angles P-C4'-P energy: -15.330 tors. eta vs tors. theta energy: -20.234 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: 6 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -184.444537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.444537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.444537 (E_RNA) where: Base-Base interactions energy: -103.887 where: short stacking energy: -60.303 Base-Backbone interact. energy: -0.111 local terms energy: -80.446554 where: bonds (distance) C4'-P energy: -18.957 bonds (distance) P-C4' energy: -18.472 flat angles C4'-P-C4' energy: -20.567 flat angles P-C4'-P energy: -9.649 tors. eta vs tors. theta energy: -12.801 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: 6, replica: 5 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -147.524343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.524343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.567768 (E_RNA) where: Base-Base interactions energy: -70.188 where: short stacking energy: -40.897 Base-Backbone interact. energy: -0.527 local terms energy: -76.853228 where: bonds (distance) C4'-P energy: -17.229 bonds (distance) P-C4' energy: -22.569 flat angles C4'-P-C4' energy: -17.655 flat angles P-C4'-P energy: -15.795 tors. eta vs tors. theta energy: -3.606 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: 418 Temperature: 1.200000 Total energy: -163.255220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.255220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.546648 (E_RNA) where: Base-Base interactions energy: -85.966 where: short stacking energy: -57.262 Base-Backbone interact. energy: -0.272 local terms energy: -77.308712 where: bonds (distance) C4'-P energy: -16.799 bonds (distance) P-C4' energy: -13.738 flat angles C4'-P-C4' energy: -20.200 flat angles P-C4'-P energy: -14.161 tors. eta vs tors. theta energy: -12.410 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: 8, replica: 1 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -146.671105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.671105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.689879 (E_RNA) where: Base-Base interactions energy: -72.931 where: short stacking energy: -42.816 Base-Backbone interact. energy: -1.033 local terms energy: -72.725836 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -20.157 flat angles C4'-P-C4' energy: -15.277 flat angles P-C4'-P energy: -9.229 tors. eta vs tors. theta energy: -6.714 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: 9, replica: 10 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -139.671416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.671416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.736961 (E_RNA) where: Base-Base interactions energy: -67.366 where: short stacking energy: -45.394 Base-Backbone interact. energy: -1.434 local terms energy: -70.937028 where: bonds (distance) C4'-P energy: -19.067 bonds (distance) P-C4' energy: -13.644 flat angles C4'-P-C4' energy: -19.473 flat angles P-C4'-P energy: -12.962 tors. eta vs tors. theta energy: -5.791 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: 8 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -136.466515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.466515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.679722 (E_RNA) where: Base-Base interactions energy: -67.695 where: short stacking energy: -36.268 Base-Backbone interact. energy: -0.016 local terms energy: -68.968712 where: bonds (distance) C4'-P energy: -22.019 bonds (distance) P-C4' energy: -18.585 flat angles C4'-P-C4' energy: -14.102 flat angles P-C4'-P energy: -13.620 tors. eta vs tors. theta energy: -0.642 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: 1, replica: 2 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -219.840670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.840670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.871956 (E_RNA) where: Base-Base interactions energy: -122.740 where: short stacking energy: -78.626 Base-Backbone interact. energy: -0.108 local terms energy: -97.023899 where: bonds (distance) C4'-P energy: -22.759 bonds (distance) P-C4' energy: -21.505 flat angles C4'-P-C4' energy: -22.457 flat angles P-C4'-P energy: -14.057 tors. eta vs tors. theta energy: -16.246 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: 419 Temperature: 0.950000 Total energy: -221.859146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.859146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.859146 (E_RNA) where: Base-Base interactions energy: -118.962 where: short stacking energy: -81.497 Base-Backbone interact. energy: -0.061 local terms energy: -102.836305 where: bonds (distance) C4'-P energy: -22.167 bonds (distance) P-C4' energy: -22.192 flat angles C4'-P-C4' energy: -23.357 flat angles P-C4'-P energy: -13.234 tors. eta vs tors. theta energy: -21.887 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: 3, replica: 3 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -224.732766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.732766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.732766 (E_RNA) where: Base-Base interactions energy: -123.265 where: short stacking energy: -80.931 Base-Backbone interact. energy: -0.153 local terms energy: -101.315277 where: bonds (distance) C4'-P energy: -16.861 bonds (distance) P-C4' energy: -24.640 flat angles C4'-P-C4' energy: -22.308 flat angles P-C4'-P energy: -15.618 tors. eta vs tors. theta energy: -21.889 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: 4, replica: 6 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -185.856276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.856276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.905351 (E_RNA) where: Base-Base interactions energy: -100.537 where: short stacking energy: -64.794 Base-Backbone interact. energy: 0.050 local terms energy: -85.418859 where: bonds (distance) C4'-P energy: -18.496 bonds (distance) P-C4' energy: -17.040 flat angles C4'-P-C4' energy: -18.305 flat angles P-C4'-P energy: -13.667 tors. eta vs tors. theta energy: -17.910 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: 7 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -208.199285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.199285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.210201 (E_RNA) where: Base-Base interactions energy: -116.919 where: short stacking energy: -78.847 Base-Backbone interact. energy: -0.265 local terms energy: -91.025791 where: bonds (distance) C4'-P energy: -14.994 bonds (distance) P-C4' energy: -21.023 flat angles C4'-P-C4' energy: -21.514 flat angles P-C4'-P energy: -16.945 tors. eta vs tors. theta energy: -16.549 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: 419 Temperature: 1.150000 Total energy: -167.751805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.751805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.813786 (E_RNA) where: Base-Base interactions energy: -85.801 where: short stacking energy: -59.675 Base-Backbone interact. energy: -0.117 local terms energy: -81.895799 where: bonds (distance) C4'-P energy: -19.134 bonds (distance) P-C4' energy: -20.781 flat angles C4'-P-C4' energy: -15.972 flat angles P-C4'-P energy: -15.156 tors. eta vs tors. theta energy: -10.853 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: 5 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -157.939685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.939685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.006195 (E_RNA) where: Base-Base interactions energy: -87.644 where: short stacking energy: -49.989 Base-Backbone interact. energy: -0.108 local terms energy: -70.253868 where: bonds (distance) C4'-P energy: -16.682 bonds (distance) P-C4' energy: -17.738 flat angles C4'-P-C4' energy: -18.281 flat angles P-C4'-P energy: -10.847 tors. eta vs tors. theta energy: -6.706 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: 1 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -165.802330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.802330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.865566 (E_RNA) where: Base-Base interactions energy: -81.818 where: short stacking energy: -58.679 Base-Backbone interact. energy: -0.200 local terms energy: -83.847699 where: bonds (distance) C4'-P energy: -17.527 bonds (distance) P-C4' energy: -18.343 flat angles C4'-P-C4' energy: -21.378 flat angles P-C4'-P energy: -15.919 tors. eta vs tors. theta energy: -10.680 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: 419 Temperature: 1.300000 Total energy: -136.575157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.575157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.672876 (E_RNA) where: Base-Base interactions energy: -68.515 where: short stacking energy: -45.419 Base-Backbone interact. energy: -0.141 local terms energy: -68.016642 where: bonds (distance) C4'-P energy: -16.271 bonds (distance) P-C4' energy: -19.981 flat angles C4'-P-C4' energy: -17.850 flat angles P-C4'-P energy: -3.869 tors. eta vs tors. theta energy: -10.046 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: 10, replica: 8 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -142.278085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.278085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.290711 (E_RNA) where: Base-Base interactions energy: -69.007 where: short stacking energy: -28.745 Base-Backbone interact. energy: -0.007 local terms energy: -73.276784 where: bonds (distance) C4'-P energy: -20.439 bonds (distance) P-C4' energy: -19.405 flat angles C4'-P-C4' energy: -10.742 flat angles P-C4'-P energy: -16.431 tors. eta vs tors. theta energy: -6.260 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: 4 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -239.457440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.457440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.555013 (E_RNA) where: Base-Base interactions energy: -132.981 where: short stacking energy: -88.711 Base-Backbone interact. energy: -0.532 local terms energy: -106.041638 where: bonds (distance) C4'-P energy: -21.862 bonds (distance) P-C4' energy: -20.235 flat angles C4'-P-C4' energy: -23.246 flat angles P-C4'-P energy: -17.059 tors. eta vs tors. theta energy: -23.640 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: 420 Temperature: 0.950000 Total energy: -206.686281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.686281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.756664 (E_RNA) where: Base-Base interactions energy: -118.257 where: short stacking energy: -76.821 Base-Backbone interact. energy: 0.338 local terms energy: -88.837422 where: bonds (distance) C4'-P energy: -17.011 bonds (distance) P-C4' energy: -20.155 flat angles C4'-P-C4' energy: -22.326 flat angles P-C4'-P energy: -11.913 tors. eta vs tors. theta energy: -17.431 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: 3 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -194.188633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.188633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.575429 (E_RNA) where: Base-Base interactions energy: -105.014 where: short stacking energy: -61.061 Base-Backbone interact. energy: -0.142 local terms energy: -89.420097 where: bonds (distance) C4'-P energy: -18.586 bonds (distance) P-C4' energy: -15.931 flat angles C4'-P-C4' energy: -20.225 flat angles P-C4'-P energy: -16.853 tors. eta vs tors. theta energy: -17.825 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: 4, replica: 6 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -194.037090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.037090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.037090 (E_RNA) where: Base-Base interactions energy: -108.090 where: short stacking energy: -59.254 Base-Backbone interact. energy: -0.753 local terms energy: -85.193940 where: bonds (distance) C4'-P energy: -21.267 bonds (distance) P-C4' energy: -18.364 flat angles C4'-P-C4' energy: -21.286 flat angles P-C4'-P energy: -9.702 tors. eta vs tors. theta energy: -14.574 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: 5, replica: 7 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -172.733114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.733114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.786606 (E_RNA) where: Base-Base interactions energy: -87.910 where: short stacking energy: -51.345 Base-Backbone interact. energy: -0.564 local terms energy: -84.313059 where: bonds (distance) C4'-P energy: -19.701 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -14.619 flat angles P-C4'-P energy: -16.445 tors. eta vs tors. theta energy: -12.842 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: 9 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -181.928179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.928179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.968054 (E_RNA) where: Base-Base interactions energy: -99.335 where: short stacking energy: -58.498 Base-Backbone interact. energy: -0.257 local terms energy: -82.375702 where: bonds (distance) C4'-P energy: -15.094 bonds (distance) P-C4' energy: -21.956 flat angles C4'-P-C4' energy: -19.985 flat angles P-C4'-P energy: -11.659 tors. eta vs tors. theta energy: -13.682 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: 7, replica: 1 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -148.290939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.290939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.299160 (E_RNA) where: Base-Base interactions energy: -83.552 where: short stacking energy: -52.453 Base-Backbone interact. energy: -0.263 local terms energy: -64.483745 where: bonds (distance) C4'-P energy: -8.821 bonds (distance) P-C4' energy: -22.991 flat angles C4'-P-C4' energy: -18.716 flat angles P-C4'-P energy: -3.496 tors. eta vs tors. theta energy: -10.460 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: 420 Temperature: 1.250000 Total energy: -165.142455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.142455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.142455 (E_RNA) where: Base-Base interactions energy: -85.997 where: short stacking energy: -50.036 Base-Backbone interact. energy: -0.096 local terms energy: -79.049492 where: bonds (distance) C4'-P energy: -18.422 bonds (distance) P-C4' energy: -20.144 flat angles C4'-P-C4' energy: -18.502 flat angles P-C4'-P energy: -12.972 tors. eta vs tors. theta energy: -9.010 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: 9, replica: 8 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -152.948986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.948986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.948986 (E_RNA) where: Base-Base interactions energy: -79.966 where: short stacking energy: -45.960 Base-Backbone interact. energy: -0.539 local terms energy: -72.443600 where: bonds (distance) C4'-P energy: -12.998 bonds (distance) P-C4' energy: -20.883 flat angles C4'-P-C4' energy: -18.753 flat angles P-C4'-P energy: -9.769 tors. eta vs tors. theta energy: -10.041 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -141.390064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.390064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.390064 (E_RNA) where: Base-Base interactions energy: -70.905 where: short stacking energy: -42.873 Base-Backbone interact. energy: 1.623 local terms energy: -72.107342 where: bonds (distance) C4'-P energy: -17.240 bonds (distance) P-C4' energy: -20.148 flat angles C4'-P-C4' energy: -13.654 flat angles P-C4'-P energy: -9.916 tors. eta vs tors. theta energy: -11.150 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: 1, replica: 4 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -222.195744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.195744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.236981 (E_RNA) where: Base-Base interactions energy: -126.159 where: short stacking energy: -85.523 Base-Backbone interact. energy: 0.128 local terms energy: -96.205616 where: bonds (distance) C4'-P energy: -18.721 bonds (distance) P-C4' energy: -22.494 flat angles C4'-P-C4' energy: -21.244 flat angles P-C4'-P energy: -12.438 tors. eta vs tors. theta energy: -21.308 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: 3 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -218.594433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.594433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.594433 (E_RNA) where: Base-Base interactions energy: -123.553 where: short stacking energy: -76.987 Base-Backbone interact. energy: 1.255 local terms energy: -96.295820 where: bonds (distance) C4'-P energy: -21.380 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -19.491 flat angles P-C4'-P energy: -13.311 tors. eta vs tors. theta energy: -18.022 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: 2 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -205.907696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.907696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.964732 (E_RNA) where: Base-Base interactions energy: -113.758 where: short stacking energy: -71.700 Base-Backbone interact. energy: -0.224 local terms energy: -91.982887 where: bonds (distance) C4'-P energy: -19.998 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -20.874 flat angles P-C4'-P energy: -12.626 tors. eta vs tors. theta energy: -15.205 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: 7 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -183.698349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.698349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.698349 (E_RNA) where: Base-Base interactions energy: -93.521 where: short stacking energy: -65.666 Base-Backbone interact. energy: -0.042 local terms energy: -90.135713 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -21.140 flat angles C4'-P-C4' energy: -13.945 flat angles P-C4'-P energy: -16.874 tors. eta vs tors. theta energy: -13.405 Dist. restrs. and SS energy: -0.000 (S_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: -171.309375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.309375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.402905 (E_RNA) where: Base-Base interactions energy: -88.566 where: short stacking energy: -59.335 Base-Backbone interact. energy: -0.488 local terms energy: -82.348787 where: bonds (distance) C4'-P energy: -13.425 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -17.364 flat angles P-C4'-P energy: -17.850 tors. eta vs tors. theta energy: -12.710 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: 421 Temperature: 1.150000 Total energy: -177.992339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.992339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.992339 (E_RNA) where: Base-Base interactions energy: -94.567 where: short stacking energy: -56.647 Base-Backbone interact. energy: -0.129 local terms energy: -83.295527 where: bonds (distance) C4'-P energy: -16.426 bonds (distance) P-C4' energy: -17.289 flat angles C4'-P-C4' energy: -18.252 flat angles P-C4'-P energy: -14.503 tors. eta vs tors. theta energy: -16.825 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: 9 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -149.761697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.761697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.874645 (E_RNA) where: Base-Base interactions energy: -81.886 where: short stacking energy: -45.295 Base-Backbone interact. energy: -0.167 local terms energy: -67.821315 where: bonds (distance) C4'-P energy: -18.998 bonds (distance) P-C4' energy: -19.094 flat angles C4'-P-C4' energy: -19.146 flat angles P-C4'-P energy: -6.293 tors. eta vs tors. theta energy: -4.290 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: 8, replica: 8 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -152.419940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.419940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.478462 (E_RNA) where: Base-Base interactions energy: -72.660 where: short stacking energy: -44.754 Base-Backbone interact. energy: 0.715 local terms energy: -80.533879 where: bonds (distance) C4'-P energy: -16.815 bonds (distance) P-C4' energy: -24.211 flat angles C4'-P-C4' energy: -14.851 flat angles P-C4'-P energy: -13.576 tors. eta vs tors. theta energy: -11.080 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: 5 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -149.393820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.393820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.102808 (E_RNA) where: Base-Base interactions energy: -74.890 where: short stacking energy: -50.284 Base-Backbone interact. energy: -0.104 local terms energy: -75.108825 where: bonds (distance) C4'-P energy: -15.582 bonds (distance) P-C4' energy: -17.242 flat angles C4'-P-C4' energy: -17.374 flat angles P-C4'-P energy: -9.775 tors. eta vs tors. theta energy: -15.136 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -124.565124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.565124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.584971 (E_RNA) where: Base-Base interactions energy: -60.531 where: short stacking energy: -32.587 Base-Backbone interact. energy: -0.539 local terms energy: -63.514360 where: bonds (distance) C4'-P energy: -14.274 bonds (distance) P-C4' energy: -20.817 flat angles C4'-P-C4' energy: -17.007 flat angles P-C4'-P energy: -10.448 tors. eta vs tors. theta energy: -0.970 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: 3 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -208.520118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.520118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.599497 (E_RNA) where: Base-Base interactions energy: -117.452 where: short stacking energy: -75.524 Base-Backbone interact. energy: -0.748 local terms energy: -90.399587 where: bonds (distance) C4'-P energy: -17.237 bonds (distance) P-C4' energy: -23.619 flat angles C4'-P-C4' energy: -25.162 flat angles P-C4'-P energy: -10.175 tors. eta vs tors. theta energy: -14.207 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: 2, replica: 4 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -219.615903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.615903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.615903 (E_RNA) where: Base-Base interactions energy: -125.046 where: short stacking energy: -77.818 Base-Backbone interact. energy: -0.114 local terms energy: -94.455546 where: bonds (distance) C4'-P energy: -20.424 bonds (distance) P-C4' energy: -19.443 flat angles C4'-P-C4' energy: -21.558 flat angles P-C4'-P energy: -9.375 tors. eta vs tors. theta energy: -23.655 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: 3, replica: 7 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -181.477567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.477567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.519274 (E_RNA) where: Base-Base interactions energy: -87.139 where: short stacking energy: -58.376 Base-Backbone interact. energy: 0.087 local terms energy: -94.466771 where: bonds (distance) C4'-P energy: -18.651 bonds (distance) P-C4' energy: -23.506 flat angles C4'-P-C4' energy: -18.434 flat angles P-C4'-P energy: -15.053 tors. eta vs tors. theta energy: -18.823 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: 2 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -194.228898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.228898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.261033 (E_RNA) where: Base-Base interactions energy: -105.995 where: short stacking energy: -75.394 Base-Backbone interact. energy: -0.011 local terms energy: -88.254805 where: bonds (distance) C4'-P energy: -19.199 bonds (distance) P-C4' energy: -15.141 flat angles C4'-P-C4' energy: -22.796 flat angles P-C4'-P energy: -8.575 tors. eta vs tors. theta energy: -22.544 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: 1 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -190.338993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.338993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.338993 (E_RNA) where: Base-Base interactions energy: -99.832 where: short stacking energy: -62.195 Base-Backbone interact. energy: -0.044 local terms energy: -90.462769 where: bonds (distance) C4'-P energy: -20.280 bonds (distance) P-C4' energy: -17.522 flat angles C4'-P-C4' energy: -21.342 flat angles P-C4'-P energy: -12.856 tors. eta vs tors. theta energy: -18.463 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: 6, replica: 6 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -167.608856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.608856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.608856 (E_RNA) where: Base-Base interactions energy: -91.298 where: short stacking energy: -47.338 Base-Backbone interact. energy: -0.095 local terms energy: -76.216421 where: bonds (distance) C4'-P energy: -17.751 bonds (distance) P-C4' energy: -20.582 flat angles C4'-P-C4' energy: -16.931 flat angles P-C4'-P energy: -15.747 tors. eta vs tors. theta energy: -5.205 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: 7, replica: 8 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -176.303962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.303962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.597409 (E_RNA) where: Base-Base interactions energy: -97.096 where: short stacking energy: -54.428 Base-Backbone interact. energy: -0.149 local terms energy: -79.352078 where: bonds (distance) C4'-P energy: -18.856 bonds (distance) P-C4' energy: -16.673 flat angles C4'-P-C4' energy: -19.514 flat angles P-C4'-P energy: -12.937 tors. eta vs tors. theta energy: -11.372 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: 8, replica: 9 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -147.681678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.681678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.773551 (E_RNA) where: Base-Base interactions energy: -74.370 where: short stacking energy: -47.699 Base-Backbone interact. energy: -0.863 local terms energy: -72.540987 where: bonds (distance) C4'-P energy: -18.396 bonds (distance) P-C4' energy: -16.135 flat angles C4'-P-C4' energy: -20.476 flat angles P-C4'-P energy: -13.273 tors. eta vs tors. theta energy: -4.262 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: 5 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -136.209635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.209635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.290009 (E_RNA) where: Base-Base interactions energy: -67.616 where: short stacking energy: -35.653 Base-Backbone interact. energy: -0.345 local terms energy: -68.329201 where: bonds (distance) C4'-P energy: -12.738 bonds (distance) P-C4' energy: -21.238 flat angles C4'-P-C4' energy: -20.723 flat angles P-C4'-P energy: -6.726 tors. eta vs tors. theta energy: -6.904 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: 10, replica: 10 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -144.024681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.024681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.204655 (E_RNA) where: Base-Base interactions energy: -67.786 where: short stacking energy: -37.332 Base-Backbone interact. energy: -0.077 local terms energy: -76.341875 where: bonds (distance) C4'-P energy: -15.010 bonds (distance) P-C4' energy: -18.589 flat angles C4'-P-C4' energy: -19.692 flat angles P-C4'-P energy: -16.576 tors. eta vs tors. theta energy: -6.475 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: 1, replica: 3 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -220.707604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.707604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.707604 (E_RNA) where: Base-Base interactions energy: -130.527 where: short stacking energy: -84.413 Base-Backbone interact. energy: -0.193 local terms energy: -89.987918 where: bonds (distance) C4'-P energy: -17.722 bonds (distance) P-C4' energy: -23.365 flat angles C4'-P-C4' energy: -20.522 flat angles P-C4'-P energy: -11.519 tors. eta vs tors. theta energy: -16.860 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: 2, replica: 4 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -229.375818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.375818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.394260 (E_RNA) where: Base-Base interactions energy: -127.574 where: short stacking energy: -83.518 Base-Backbone interact. energy: -0.022 local terms energy: -101.798132 where: bonds (distance) C4'-P energy: -20.027 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -18.734 flat angles P-C4'-P energy: -13.710 tors. eta vs tors. theta energy: -24.083 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: 423 Temperature: 1.000000 Total energy: -176.850103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.850103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.850206 (E_RNA) where: Base-Base interactions energy: -92.579 where: short stacking energy: -56.190 Base-Backbone interact. energy: 0.813 local terms energy: -85.083758 where: bonds (distance) C4'-P energy: -20.867 bonds (distance) P-C4' energy: -24.461 flat angles C4'-P-C4' energy: -19.754 flat angles P-C4'-P energy: -9.542 tors. eta vs tors. theta energy: -10.459 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: 4, replica: 1 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -206.636984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.636984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.636984 (E_RNA) where: Base-Base interactions energy: -115.613 where: short stacking energy: -75.698 Base-Backbone interact. energy: -0.016 local terms energy: -91.007420 where: bonds (distance) C4'-P energy: -17.317 bonds (distance) P-C4' energy: -21.689 flat angles C4'-P-C4' energy: -21.501 flat angles P-C4'-P energy: -14.768 tors. eta vs tors. theta energy: -15.734 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: 5, replica: 2 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -181.558845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.558845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.558845 (E_RNA) where: Base-Base interactions energy: -97.431 where: short stacking energy: -65.426 Base-Backbone interact. energy: -0.120 local terms energy: -84.007652 where: bonds (distance) C4'-P energy: -19.436 bonds (distance) P-C4' energy: -17.702 flat angles C4'-P-C4' energy: -20.834 flat angles P-C4'-P energy: -13.812 tors. eta vs tors. theta energy: -12.224 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: 6, replica: 8 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -170.927992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.927992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.960037 (E_RNA) where: Base-Base interactions energy: -87.524 where: short stacking energy: -58.986 Base-Backbone interact. energy: -0.423 local terms energy: -83.013565 where: bonds (distance) C4'-P energy: -20.143 bonds (distance) P-C4' energy: -19.643 flat angles C4'-P-C4' energy: -17.078 flat angles P-C4'-P energy: -13.796 tors. eta vs tors. theta energy: -12.354 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: 6 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -169.141206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.141206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.161124 (E_RNA) where: Base-Base interactions energy: -82.529 where: short stacking energy: -56.844 Base-Backbone interact. energy: -0.004 local terms energy: -86.628440 where: bonds (distance) C4'-P energy: -19.762 bonds (distance) P-C4' energy: -17.671 flat angles C4'-P-C4' energy: -18.543 flat angles P-C4'-P energy: -14.022 tors. eta vs tors. theta energy: -16.629 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: 8, replica: 5 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -155.397894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.397894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.424036 (E_RNA) where: Base-Base interactions energy: -84.511 where: short stacking energy: -55.633 Base-Backbone interact. energy: 0.963 local terms energy: -71.876544 where: bonds (distance) C4'-P energy: -13.412 bonds (distance) P-C4' energy: -20.611 flat angles C4'-P-C4' energy: -14.699 flat angles P-C4'-P energy: -11.912 tors. eta vs tors. theta energy: -11.243 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: 9 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -139.999727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.999727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.255822 (E_RNA) where: Base-Base interactions energy: -72.020 where: short stacking energy: -39.760 Base-Backbone interact. energy: -0.130 local terms energy: -68.106378 where: bonds (distance) C4'-P energy: -17.846 bonds (distance) P-C4' energy: -20.660 flat angles C4'-P-C4' energy: -20.395 flat angles P-C4'-P energy: -4.540 tors. eta vs tors. theta energy: -4.665 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: 10 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -142.268956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.268956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.481966 (E_RNA) where: Base-Base interactions energy: -68.995 where: short stacking energy: -41.411 Base-Backbone interact. energy: -0.409 local terms energy: -73.078760 where: bonds (distance) C4'-P energy: -15.598 bonds (distance) P-C4' energy: -21.616 flat angles C4'-P-C4' energy: -18.861 flat angles P-C4'-P energy: -12.391 tors. eta vs tors. theta energy: -4.613 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: 1, replica: 3 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -231.448462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.448462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.464112 (E_RNA) where: Base-Base interactions energy: -130.365 where: short stacking energy: -88.284 Base-Backbone interact. energy: 0.136 local terms energy: -101.234825 where: bonds (distance) C4'-P energy: -20.280 bonds (distance) P-C4' energy: -20.753 flat angles C4'-P-C4' energy: -22.784 flat angles P-C4'-P energy: -12.553 tors. eta vs tors. theta energy: -24.865 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: 4 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -230.483174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.483174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.746460 (E_RNA) where: Base-Base interactions energy: -132.524 where: short stacking energy: -90.015 Base-Backbone interact. energy: -0.001 local terms energy: -98.221203 where: bonds (distance) C4'-P energy: -16.156 bonds (distance) P-C4' energy: -24.320 flat angles C4'-P-C4' energy: -19.040 flat angles P-C4'-P energy: -12.114 tors. eta vs tors. theta energy: -26.592 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: 3, replica: 1 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -216.137763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.137763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.165592 (E_RNA) where: Base-Base interactions energy: -124.810 where: short stacking energy: -83.406 Base-Backbone interact. energy: -0.018 local terms energy: -91.337705 where: bonds (distance) C4'-P energy: -22.060 bonds (distance) P-C4' energy: -21.133 flat angles C4'-P-C4' energy: -14.874 flat angles P-C4'-P energy: -13.344 tors. eta vs tors. theta energy: -19.927 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: 7 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -186.805779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.805779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.805779 (E_RNA) where: Base-Base interactions energy: -95.114 where: short stacking energy: -57.968 Base-Backbone interact. energy: -0.046 local terms energy: -91.646249 where: bonds (distance) C4'-P energy: -21.934 bonds (distance) P-C4' energy: -24.887 flat angles C4'-P-C4' energy: -19.253 flat angles P-C4'-P energy: -10.767 tors. eta vs tors. theta energy: -14.806 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: 5, replica: 8 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -161.946727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.946727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.946727 (E_RNA) where: Base-Base interactions energy: -83.721 where: short stacking energy: -48.820 Base-Backbone interact. energy: -0.436 local terms energy: -77.789535 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -17.266 flat angles P-C4'-P energy: -11.312 tors. eta vs tors. theta energy: -7.389 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -159.160278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.160278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.320244 (E_RNA) where: Base-Base interactions energy: -80.919 where: short stacking energy: -52.538 Base-Backbone interact. energy: -0.191 local terms energy: -78.209589 where: bonds (distance) C4'-P energy: -20.380 bonds (distance) P-C4' energy: -20.732 flat angles C4'-P-C4' energy: -21.372 flat angles P-C4'-P energy: -9.849 tors. eta vs tors. theta energy: -5.876 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: 5 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -160.173064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.173064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.751341 (E_RNA) where: Base-Base interactions energy: -90.299 where: short stacking energy: -47.729 Base-Backbone interact. energy: 4.189 local terms energy: -74.641785 where: bonds (distance) C4'-P energy: -15.263 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -20.837 flat angles P-C4'-P energy: -8.281 tors. eta vs tors. theta energy: -7.677 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -142.021651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.021651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.021651 (E_RNA) where: Base-Base interactions energy: -67.478 where: short stacking energy: -42.265 Base-Backbone interact. energy: -0.276 local terms energy: -74.267690 where: bonds (distance) C4'-P energy: -15.971 bonds (distance) P-C4' energy: -22.134 flat angles C4'-P-C4' energy: -17.468 flat angles P-C4'-P energy: -13.031 tors. eta vs tors. theta energy: -5.663 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: 9, replica: 9 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -135.765342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.765342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.869445 (E_RNA) where: Base-Base interactions energy: -73.571 where: short stacking energy: -42.310 Base-Backbone interact. energy: 0.930 local terms energy: -63.228304 where: bonds (distance) C4'-P energy: -18.215 bonds (distance) P-C4' energy: -20.487 flat angles C4'-P-C4' energy: -15.974 flat angles P-C4'-P energy: -5.722 tors. eta vs tors. theta energy: -2.831 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: 10, replica: 10 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -140.333510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.333510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.427184 (E_RNA) where: Base-Base interactions energy: -68.269 where: short stacking energy: -35.367 Base-Backbone interact. energy: -0.230 local terms energy: -71.927786 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -18.352 flat angles C4'-P-C4' energy: -15.876 flat angles P-C4'-P energy: -10.415 tors. eta vs tors. theta energy: -2.495 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: 3 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -227.983973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.983973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.983973 (E_RNA) where: Base-Base interactions energy: -134.005 where: short stacking energy: -82.237 Base-Backbone interact. energy: -0.191 local terms energy: -93.787503 where: bonds (distance) C4'-P energy: -19.539 bonds (distance) P-C4' energy: -21.134 flat angles C4'-P-C4' energy: -14.962 flat angles P-C4'-P energy: -15.981 tors. eta vs tors. theta energy: -22.172 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: 2, replica: 4 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -235.122679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.122679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.156071 (E_RNA) where: Base-Base interactions energy: -127.834 where: short stacking energy: -91.437 Base-Backbone interact. energy: -0.170 local terms energy: -107.151856 where: bonds (distance) C4'-P energy: -19.791 bonds (distance) P-C4' energy: -22.353 flat angles C4'-P-C4' energy: -24.077 flat angles P-C4'-P energy: -13.902 tors. eta vs tors. theta energy: -27.028 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: 1 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -196.131842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.131842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.152450 (E_RNA) where: Base-Base interactions energy: -114.757 where: short stacking energy: -72.336 Base-Backbone interact. energy: 1.197 local terms energy: -82.591935 where: bonds (distance) C4'-P energy: -16.115 bonds (distance) P-C4' energy: -17.353 flat angles C4'-P-C4' energy: -15.646 flat angles P-C4'-P energy: -17.464 tors. eta vs tors. theta energy: -16.013 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: 425 Temperature: 1.050000 Total energy: -177.105088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.105088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.105088 (E_RNA) where: Base-Base interactions energy: -80.441 where: short stacking energy: -47.025 Base-Backbone interact. energy: -0.269 local terms energy: -96.394990 where: bonds (distance) C4'-P energy: -22.188 bonds (distance) P-C4' energy: -25.018 flat angles C4'-P-C4' energy: -18.066 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: -11.874 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: 5, replica: 7 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -177.236606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.236606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.236606 (E_RNA) where: Base-Base interactions energy: -88.238 where: short stacking energy: -60.523 Base-Backbone interact. energy: -0.192 local terms energy: -88.806773 where: bonds (distance) C4'-P energy: -17.400 bonds (distance) P-C4' energy: -19.955 flat angles C4'-P-C4' energy: -22.390 flat angles P-C4'-P energy: -12.302 tors. eta vs tors. theta energy: -16.759 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: 2 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -170.578874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.578874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.633438 (E_RNA) where: Base-Base interactions energy: -95.477 where: short stacking energy: -62.331 Base-Backbone interact. energy: 1.352 local terms energy: -76.508312 where: bonds (distance) C4'-P energy: -23.480 bonds (distance) P-C4' energy: -14.638 flat angles C4'-P-C4' energy: -19.316 flat angles P-C4'-P energy: -10.114 tors. eta vs tors. theta energy: -8.959 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: 5 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -171.928096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.928096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.956109 (E_RNA) where: Base-Base interactions energy: -90.581 where: short stacking energy: -59.468 Base-Backbone interact. energy: -0.359 local terms energy: -81.015541 where: bonds (distance) C4'-P energy: -16.959 bonds (distance) P-C4' energy: -18.116 flat angles C4'-P-C4' energy: -17.223 flat angles P-C4'-P energy: -12.018 tors. eta vs tors. theta energy: -16.699 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: 425 Temperature: 1.250000 Total energy: -157.362273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.362273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.362273 (E_RNA) where: Base-Base interactions energy: -81.786 where: short stacking energy: -39.599 Base-Backbone interact. energy: -0.610 local terms energy: -74.966512 where: bonds (distance) C4'-P energy: -19.639 bonds (distance) P-C4' energy: -20.050 flat angles C4'-P-C4' energy: -11.884 flat angles P-C4'-P energy: -15.790 tors. eta vs tors. theta energy: -7.604 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: 9, replica: 6 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -161.896633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.896633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.897764 (E_RNA) where: Base-Base interactions energy: -89.886 where: short stacking energy: -60.344 Base-Backbone interact. energy: 0.842 local terms energy: -72.853515 where: bonds (distance) C4'-P energy: -21.008 bonds (distance) P-C4' energy: -15.856 flat angles C4'-P-C4' energy: -19.732 flat angles P-C4'-P energy: -4.265 tors. eta vs tors. theta energy: -11.993 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: 425 Temperature: 1.350000 Total energy: -150.734345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.734345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.745705 (E_RNA) where: Base-Base interactions energy: -82.162 where: short stacking energy: -46.487 Base-Backbone interact. energy: -0.103 local terms energy: -68.480804 where: bonds (distance) C4'-P energy: -18.335 bonds (distance) P-C4' energy: -15.320 flat angles C4'-P-C4' energy: -13.886 flat angles P-C4'-P energy: -7.981 tors. eta vs tors. theta energy: -12.960 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: 3 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -232.145625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.145625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.145625 (E_RNA) where: Base-Base interactions energy: -128.794 where: short stacking energy: -79.578 Base-Backbone interact. energy: 0.328 local terms energy: -103.680021 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -23.156 flat angles C4'-P-C4' energy: -20.191 flat angles P-C4'-P energy: -17.936 tors. eta vs tors. theta energy: -20.830 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: 2, replica: 4 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -226.639310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.639310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.702948 (E_RNA) where: Base-Base interactions energy: -121.466 where: short stacking energy: -77.632 Base-Backbone interact. energy: -0.098 local terms energy: -105.139017 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -18.837 flat angles P-C4'-P energy: -14.259 tors. eta vs tors. theta energy: -23.569 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: 426 Temperature: 1.000000 Total energy: -205.307734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.307734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.340760 (E_RNA) where: Base-Base interactions energy: -119.112 where: short stacking energy: -80.543 Base-Backbone interact. energy: 0.008 local terms energy: -86.237072 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -15.262 flat angles C4'-P-C4' energy: -17.437 flat angles P-C4'-P energy: -14.520 tors. eta vs tors. theta energy: -17.173 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: 8 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -186.931194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.931194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.067278 (E_RNA) where: Base-Base interactions energy: -104.670 where: short stacking energy: -66.931 Base-Backbone interact. energy: -0.007 local terms energy: -82.389358 where: bonds (distance) C4'-P energy: -15.065 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -20.908 flat angles P-C4'-P energy: -7.900 tors. eta vs tors. theta energy: -15.195 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: 5, replica: 2 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -151.836178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.836178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.836178 (E_RNA) where: Base-Base interactions energy: -68.851 where: short stacking energy: -41.464 Base-Backbone interact. energy: -0.605 local terms energy: -82.379863 where: bonds (distance) C4'-P energy: -19.655 bonds (distance) P-C4' energy: -21.348 flat angles C4'-P-C4' energy: -20.067 flat angles P-C4'-P energy: -14.874 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: 6, replica: 7 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -163.734602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.734602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.759850 (E_RNA) where: Base-Base interactions energy: -90.056 where: short stacking energy: -57.945 Base-Backbone interact. energy: 1.397 local terms energy: -75.100272 where: bonds (distance) C4'-P energy: -16.700 bonds (distance) P-C4' energy: -19.275 flat angles C4'-P-C4' energy: -20.643 flat angles P-C4'-P energy: -8.612 tors. eta vs tors. theta energy: -9.869 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: 7, replica: 5 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -159.028315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.028315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.028315 (E_RNA) where: Base-Base interactions energy: -87.292 where: short stacking energy: -43.281 Base-Backbone interact. energy: -0.549 local terms energy: -71.187838 where: bonds (distance) C4'-P energy: -15.680 bonds (distance) P-C4' energy: -19.555 flat angles C4'-P-C4' energy: -17.345 flat angles P-C4'-P energy: -10.702 tors. eta vs tors. theta energy: -7.906 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: 8, replica: 9 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -161.937896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.937896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.965639 (E_RNA) where: Base-Base interactions energy: -83.737 where: short stacking energy: -45.953 Base-Backbone interact. energy: 1.014 local terms energy: -79.243260 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -17.568 flat angles C4'-P-C4' energy: -19.240 flat angles P-C4'-P energy: -11.509 tors. eta vs tors. theta energy: -10.430 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: 10 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -145.215720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.215720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.580321 (E_RNA) where: Base-Base interactions energy: -72.112 where: short stacking energy: -45.862 Base-Backbone interact. energy: 0.492 local terms energy: -73.960469 where: bonds (distance) C4'-P energy: -16.556 bonds (distance) P-C4' energy: -14.218 flat angles C4'-P-C4' energy: -17.697 flat angles P-C4'-P energy: -15.938 tors. eta vs tors. theta energy: -9.552 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: 10, replica: 6 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -134.272195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.272195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.272600 (E_RNA) where: Base-Base interactions energy: -60.404 where: short stacking energy: -32.690 Base-Backbone interact. energy: -0.162 local terms energy: -73.706935 where: bonds (distance) C4'-P energy: -16.956 bonds (distance) P-C4' energy: -19.781 flat angles C4'-P-C4' energy: -15.396 flat angles P-C4'-P energy: -13.638 tors. eta vs tors. theta energy: -7.936 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: 1, replica: 3 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -248.019459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.019459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.019459 (E_RNA) where: Base-Base interactions energy: -131.964 where: short stacking energy: -89.240 Base-Backbone interact. energy: -0.013 local terms energy: -116.041954 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -24.399 flat angles C4'-P-C4' energy: -23.534 flat angles P-C4'-P energy: -14.200 tors. eta vs tors. theta energy: -30.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -216.770055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.770055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.782290 (E_RNA) where: Base-Base interactions energy: -117.098 where: short stacking energy: -72.575 Base-Backbone interact. energy: -0.026 local terms energy: -99.658733 where: bonds (distance) C4'-P energy: -18.703 bonds (distance) P-C4' energy: -21.180 flat angles C4'-P-C4' energy: -23.813 flat angles P-C4'-P energy: -15.211 tors. eta vs tors. theta energy: -20.752 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: 4 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -213.758644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.758644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.789683 (E_RNA) where: Base-Base interactions energy: -122.125 where: short stacking energy: -78.185 Base-Backbone interact. energy: -0.245 local terms energy: -91.419964 where: bonds (distance) C4'-P energy: -18.521 bonds (distance) P-C4' energy: -20.884 flat angles C4'-P-C4' energy: -18.869 flat angles P-C4'-P energy: -13.327 tors. eta vs tors. theta energy: -19.819 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: 2 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -185.109818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.109818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.109818 (E_RNA) where: Base-Base interactions energy: -91.117 where: short stacking energy: -57.545 Base-Backbone interact. energy: -0.190 local terms energy: -93.802164 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -21.285 flat angles P-C4'-P energy: -14.534 tors. eta vs tors. theta energy: -12.766 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: 8 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -174.564407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.564407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.617468 (E_RNA) where: Base-Base interactions energy: -94.375 where: short stacking energy: -54.132 Base-Backbone interact. energy: -0.133 local terms energy: -80.108873 where: bonds (distance) C4'-P energy: -20.122 bonds (distance) P-C4' energy: -20.447 flat angles C4'-P-C4' energy: -12.380 flat angles P-C4'-P energy: -13.705 tors. eta vs tors. theta energy: -13.454 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: 427 Temperature: 1.150000 Total energy: -153.015963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.015963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.054650 (E_RNA) where: Base-Base interactions energy: -77.728 where: short stacking energy: -51.339 Base-Backbone interact. energy: -0.185 local terms energy: -75.142060 where: bonds (distance) C4'-P energy: -22.450 bonds (distance) P-C4' energy: -22.557 flat angles C4'-P-C4' energy: -11.757 flat angles P-C4'-P energy: -11.815 tors. eta vs tors. theta energy: -6.563 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: 7 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -143.584660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.584660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.584660 (E_RNA) where: Base-Base interactions energy: -71.162 where: short stacking energy: -38.507 Base-Backbone interact. energy: -0.396 local terms energy: -72.027010 where: bonds (distance) C4'-P energy: -15.313 bonds (distance) P-C4' energy: -18.055 flat angles C4'-P-C4' energy: -20.854 flat angles P-C4'-P energy: -11.047 tors. eta vs tors. theta energy: -6.758 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: 8, replica: 10 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -156.052620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.052620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.052620 (E_RNA) where: Base-Base interactions energy: -89.386 where: short stacking energy: -48.658 Base-Backbone interact. energy: -0.158 local terms energy: -66.508405 where: bonds (distance) C4'-P energy: -20.963 bonds (distance) P-C4' energy: -15.292 flat angles C4'-P-C4' energy: -12.269 flat angles P-C4'-P energy: -7.230 tors. eta vs tors. theta energy: -10.754 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: 9, replica: 9 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -147.519836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.519836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.523791 (E_RNA) where: Base-Base interactions energy: -81.264 where: short stacking energy: -41.889 Base-Backbone interact. energy: -1.078 local terms energy: -65.181504 where: bonds (distance) C4'-P energy: -14.201 bonds (distance) P-C4' energy: -21.729 flat angles C4'-P-C4' energy: -16.374 flat angles P-C4'-P energy: -4.325 tors. eta vs tors. theta energy: -8.553 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: 427 Temperature: 1.350000 Total energy: -147.785396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.785396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.820221 (E_RNA) where: Base-Base interactions energy: -73.145 where: short stacking energy: -44.237 Base-Backbone interact. energy: -0.198 local terms energy: -74.476870 where: bonds (distance) C4'-P energy: -19.812 bonds (distance) P-C4' energy: -19.194 flat angles C4'-P-C4' energy: -16.199 flat angles P-C4'-P energy: -11.958 tors. eta vs tors. theta energy: -7.313 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: 428 Temperature: 0.900000 Total energy: -239.144118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.144118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.144118 (E_RNA) where: Base-Base interactions energy: -135.590 where: short stacking energy: -90.491 Base-Backbone interact. energy: -0.006 local terms energy: -103.547881 where: bonds (distance) C4'-P energy: -22.593 bonds (distance) P-C4' energy: -20.654 flat angles C4'-P-C4' energy: -21.022 flat angles P-C4'-P energy: -13.739 tors. eta vs tors. theta energy: -25.540 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: 2, replica: 1 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -221.560518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.560518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.560518 (E_RNA) where: Base-Base interactions energy: -125.655 where: short stacking energy: -82.030 Base-Backbone interact. energy: -0.365 local terms energy: -95.540114 where: bonds (distance) C4'-P energy: -20.408 bonds (distance) P-C4' energy: -23.110 flat angles C4'-P-C4' energy: -22.785 flat angles P-C4'-P energy: -10.717 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: 2 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -208.864094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.864094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.869402 (E_RNA) where: Base-Base interactions energy: -112.656 where: short stacking energy: -77.136 Base-Backbone interact. energy: -0.089 local terms energy: -96.124035 where: bonds (distance) C4'-P energy: -21.801 bonds (distance) P-C4' energy: -16.919 flat angles C4'-P-C4' energy: -23.244 flat angles P-C4'-P energy: -15.730 tors. eta vs tors. theta energy: -18.431 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: 4 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -176.358423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.358423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.358423 (E_RNA) where: Base-Base interactions energy: -92.790 where: short stacking energy: -63.281 Base-Backbone interact. energy: 0.677 local terms energy: -84.245146 where: bonds (distance) C4'-P energy: -20.185 bonds (distance) P-C4' energy: -19.721 flat angles C4'-P-C4' energy: -20.986 flat angles P-C4'-P energy: -13.418 tors. eta vs tors. theta energy: -9.935 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: 5 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -172.742864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.742864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.806542 (E_RNA) where: Base-Base interactions energy: -104.926 where: short stacking energy: -56.232 Base-Backbone interact. energy: -0.997 local terms energy: -66.883639 where: bonds (distance) C4'-P energy: -15.658 bonds (distance) P-C4' energy: -16.036 flat angles C4'-P-C4' energy: -11.743 flat angles P-C4'-P energy: -16.429 tors. eta vs tors. theta energy: -7.019 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: 428 Temperature: 1.150000 Total energy: -171.730586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.730586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.863482 (E_RNA) where: Base-Base interactions energy: -80.455 where: short stacking energy: -52.168 Base-Backbone interact. energy: 0.068 local terms energy: -91.475851 where: bonds (distance) C4'-P energy: -16.195 bonds (distance) P-C4' energy: -23.638 flat angles C4'-P-C4' energy: -22.922 flat angles P-C4'-P energy: -13.380 tors. eta vs tors. theta energy: -15.341 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: 7, replica: 10 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -170.120222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.120222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.120222 (E_RNA) where: Base-Base interactions energy: -95.202 where: short stacking energy: -56.749 Base-Backbone interact. energy: -0.166 local terms energy: -74.752604 where: bonds (distance) C4'-P energy: -14.852 bonds (distance) P-C4' energy: -17.240 flat angles C4'-P-C4' energy: -15.478 flat angles P-C4'-P energy: -14.220 tors. eta vs tors. theta energy: -12.963 Dist. restrs. and SS energy: 0.000 (S_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: 428 Temperature: 1.250000 Total energy: -162.626387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.626387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.738416 (E_RNA) where: Base-Base interactions energy: -81.396 where: short stacking energy: -54.963 Base-Backbone interact. energy: -0.273 local terms energy: -81.068776 where: bonds (distance) C4'-P energy: -18.314 bonds (distance) P-C4' energy: -21.131 flat angles C4'-P-C4' energy: -14.865 flat angles P-C4'-P energy: -10.110 tors. eta vs tors. theta energy: -16.648 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: 9, replica: 6 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -131.571222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.571222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.582643 (E_RNA) where: Base-Base interactions energy: -72.125 where: short stacking energy: -46.843 Base-Backbone interact. energy: 0.043 local terms energy: -59.500175 where: bonds (distance) C4'-P energy: -15.162 bonds (distance) P-C4' energy: -18.207 flat angles C4'-P-C4' energy: -14.054 flat angles P-C4'-P energy: -12.277 tors. eta vs tors. theta energy: 0.199 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: 9 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -137.069663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.069663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.069663 (E_RNA) where: Base-Base interactions energy: -60.034 where: short stacking energy: -39.065 Base-Backbone interact. energy: 0.016 local terms energy: -77.050942 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -24.190 flat angles C4'-P-C4' energy: -20.426 flat angles P-C4'-P energy: -5.161 tors. eta vs tors. theta energy: -4.918 Dist. restrs. and SS energy: -0.000 (S_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: 429 Temperature: 0.900000 Total energy: -231.746999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.746999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.778071 (E_RNA) where: Base-Base interactions energy: -129.941 where: short stacking energy: -85.847 Base-Backbone interact. energy: -0.082 local terms energy: -101.754906 where: bonds (distance) C4'-P energy: -18.497 bonds (distance) P-C4' energy: -18.992 flat angles C4'-P-C4' energy: -20.738 flat angles P-C4'-P energy: -16.032 tors. eta vs tors. theta energy: -27.495 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: 2 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -212.421447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.421447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.438020 (E_RNA) where: Base-Base interactions energy: -112.122 where: short stacking energy: -71.474 Base-Backbone interact. energy: -1.132 local terms energy: -99.183391 where: bonds (distance) C4'-P energy: -19.592 bonds (distance) P-C4' energy: -20.798 flat angles C4'-P-C4' energy: -20.808 flat angles P-C4'-P energy: -15.684 tors. eta vs tors. theta energy: -22.301 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: 1 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -204.570080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.570080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.570080 (E_RNA) where: Base-Base interactions energy: -108.161 where: short stacking energy: -77.271 Base-Backbone interact. energy: 0.113 local terms energy: -96.521233 where: bonds (distance) C4'-P energy: -19.808 bonds (distance) P-C4' energy: -23.108 flat angles C4'-P-C4' energy: -22.037 flat angles P-C4'-P energy: -9.560 tors. eta vs tors. theta energy: -22.009 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -205.138721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.138721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.324101 (E_RNA) where: Base-Base interactions energy: -113.990 where: short stacking energy: -68.970 Base-Backbone interact. energy: -0.024 local terms energy: -91.310502 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -20.305 flat angles C4'-P-C4' energy: -21.532 flat angles P-C4'-P energy: -11.748 tors. eta vs tors. theta energy: -15.789 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: 5, replica: 4 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -190.629964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.629964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.629964 (E_RNA) where: Base-Base interactions energy: -100.789 where: short stacking energy: -56.320 Base-Backbone interact. energy: -0.047 local terms energy: -89.794435 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -19.649 flat angles C4'-P-C4' energy: -20.340 flat angles P-C4'-P energy: -17.296 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: 6, replica: 10 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -174.808088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.808088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.808088 (E_RNA) where: Base-Base interactions energy: -90.296 where: short stacking energy: -58.459 Base-Backbone interact. energy: 0.958 local terms energy: -85.469737 where: bonds (distance) C4'-P energy: -21.702 bonds (distance) P-C4' energy: -20.975 flat angles C4'-P-C4' energy: -17.993 flat angles P-C4'-P energy: -16.469 tors. eta vs tors. theta energy: -8.330 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: 7, replica: 8 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -173.025983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.025983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.162009 (E_RNA) where: Base-Base interactions energy: -86.937 where: short stacking energy: -54.965 Base-Backbone interact. energy: -0.134 local terms energy: -86.091494 where: bonds (distance) C4'-P energy: -18.542 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -14.472 flat angles P-C4'-P energy: -13.911 tors. eta vs tors. theta energy: -17.411 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: 8, replica: 6 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -146.274886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.274886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.321452 (E_RNA) where: Base-Base interactions energy: -67.456 where: short stacking energy: -42.389 Base-Backbone interact. energy: -0.215 local terms energy: -78.650583 where: bonds (distance) C4'-P energy: -20.770 bonds (distance) P-C4' energy: -23.578 flat angles C4'-P-C4' energy: -17.946 flat angles P-C4'-P energy: -8.689 tors. eta vs tors. theta energy: -7.669 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: 7 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -129.779417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.779417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.824637 (E_RNA) where: Base-Base interactions energy: -76.593 where: short stacking energy: -45.224 Base-Backbone interact. energy: -0.163 local terms energy: -53.068352 where: bonds (distance) C4'-P energy: -22.639 bonds (distance) P-C4' energy: -9.083 flat angles C4'-P-C4' energy: -13.619 flat angles P-C4'-P energy: -7.858 tors. eta vs tors. theta energy: 0.132 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: 9 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -145.977313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.977313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.977313 (E_RNA) where: Base-Base interactions energy: -83.664 where: short stacking energy: -39.699 Base-Backbone interact. energy: -0.040 local terms energy: -62.273801 where: bonds (distance) C4'-P energy: -13.114 bonds (distance) P-C4' energy: -17.515 flat angles C4'-P-C4' energy: -19.341 flat angles P-C4'-P energy: -8.355 tors. eta vs tors. theta energy: -3.950 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: 1, replica: 3 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -234.235404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.235404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.261791 (E_RNA) where: Base-Base interactions energy: -127.503 where: short stacking energy: -82.690 Base-Backbone interact. energy: 1.276 local terms energy: -108.034379 where: bonds (distance) C4'-P energy: -22.577 bonds (distance) P-C4' energy: -20.723 flat angles C4'-P-C4' energy: -24.766 flat angles P-C4'-P energy: -14.590 tors. eta vs tors. theta energy: -25.378 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: 430 Temperature: 0.950000 Total energy: -209.802403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.802403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.905717 (E_RNA) where: Base-Base interactions energy: -118.188 where: short stacking energy: -74.860 Base-Backbone interact. energy: -0.056 local terms energy: -91.660953 where: bonds (distance) C4'-P energy: -22.486 bonds (distance) P-C4' energy: -19.087 flat angles C4'-P-C4' energy: -15.670 flat angles P-C4'-P energy: -11.560 tors. eta vs tors. theta energy: -22.858 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: 3, replica: 5 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -197.603263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.603263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.652114 (E_RNA) where: Base-Base interactions energy: -103.979 where: short stacking energy: -60.775 Base-Backbone interact. energy: 0.473 local terms energy: -94.146364 where: bonds (distance) C4'-P energy: -21.120 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -23.368 flat angles P-C4'-P energy: -9.468 tors. eta vs tors. theta energy: -14.637 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: 1 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -186.890804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.890804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.890804 (E_RNA) where: Base-Base interactions energy: -100.459 where: short stacking energy: -67.597 Base-Backbone interact. energy: -0.440 local terms energy: -85.991623 where: bonds (distance) C4'-P energy: -16.455 bonds (distance) P-C4' energy: -20.111 flat angles C4'-P-C4' energy: -19.773 flat angles P-C4'-P energy: -15.783 tors. eta vs tors. theta energy: -13.870 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: 5, replica: 10 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -185.861155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.861155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.912353 (E_RNA) where: Base-Base interactions energy: -102.725 where: short stacking energy: -62.413 Base-Backbone interact. energy: -0.077 local terms energy: -83.110362 where: bonds (distance) C4'-P energy: -21.369 bonds (distance) P-C4' energy: -16.483 flat angles C4'-P-C4' energy: -18.499 flat angles P-C4'-P energy: -12.145 tors. eta vs tors. theta energy: -14.615 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: 6, replica: 4 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -169.929905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.929905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.975808 (E_RNA) where: Base-Base interactions energy: -85.982 where: short stacking energy: -47.175 Base-Backbone interact. energy: -0.050 local terms energy: -83.944468 where: bonds (distance) C4'-P energy: -21.138 bonds (distance) P-C4' energy: -22.279 flat angles C4'-P-C4' energy: -20.709 flat angles P-C4'-P energy: -5.771 tors. eta vs tors. theta energy: -14.048 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: 430 Temperature: 1.200000 Total energy: -166.843565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.843565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.844670 (E_RNA) where: Base-Base interactions energy: -99.188 where: short stacking energy: -64.651 Base-Backbone interact. energy: -0.137 local terms energy: -67.519327 where: bonds (distance) C4'-P energy: -10.448 bonds (distance) P-C4' energy: -18.698 flat angles C4'-P-C4' energy: -21.362 flat angles P-C4'-P energy: -5.700 tors. eta vs tors. theta energy: -11.312 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: 8 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -150.137034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.137034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.137034 (E_RNA) where: Base-Base interactions energy: -80.141 where: short stacking energy: -42.456 Base-Backbone interact. energy: 0.361 local terms energy: -70.356851 where: bonds (distance) C4'-P energy: -16.096 bonds (distance) P-C4' energy: -24.231 flat angles C4'-P-C4' energy: -16.070 flat angles P-C4'-P energy: -10.388 tors. eta vs tors. theta energy: -3.572 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -131.611356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.611356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.611356 (E_RNA) where: Base-Base interactions energy: -67.331 where: short stacking energy: -38.674 Base-Backbone interact. energy: -0.290 local terms energy: -63.990647 where: bonds (distance) C4'-P energy: -17.784 bonds (distance) P-C4' energy: -14.472 flat angles C4'-P-C4' energy: -17.710 flat angles P-C4'-P energy: -15.105 tors. eta vs tors. theta energy: 1.080 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: 10, replica: 7 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -137.925306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.925306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.082426 (E_RNA) where: Base-Base interactions energy: -74.503 where: short stacking energy: -39.919 Base-Backbone interact. energy: -0.195 local terms energy: -63.384050 where: bonds (distance) C4'-P energy: -17.237 bonds (distance) P-C4' energy: -17.165 flat angles C4'-P-C4' energy: -17.820 flat angles P-C4'-P energy: -1.194 tors. eta vs tors. theta energy: -9.968 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: 1, replica: 3 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -240.370072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.370072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.370072 (E_RNA) where: Base-Base interactions energy: -133.658 where: short stacking energy: -86.907 Base-Backbone interact. energy: -0.021 local terms energy: -106.691179 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -23.276 flat angles C4'-P-C4' energy: -22.162 flat angles P-C4'-P energy: -15.466 tors. eta vs tors. theta energy: -24.542 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: 2, replica: 2 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -229.362204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.362204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.399402 (E_RNA) where: Base-Base interactions energy: -138.709 where: short stacking energy: -85.338 Base-Backbone interact. energy: 0.143 local terms energy: -90.833149 where: bonds (distance) C4'-P energy: -13.747 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -20.082 flat angles P-C4'-P energy: -11.303 tors. eta vs tors. theta energy: -21.373 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: 5 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -213.630620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.630620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.701792 (E_RNA) where: Base-Base interactions energy: -120.126 where: short stacking energy: -78.895 Base-Backbone interact. energy: -0.056 local terms energy: -93.519179 where: bonds (distance) C4'-P energy: -22.148 bonds (distance) P-C4' energy: -18.434 flat angles C4'-P-C4' energy: -21.879 flat angles P-C4'-P energy: -15.075 tors. eta vs tors. theta energy: -15.983 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: 431 Temperature: 1.050000 Total energy: -216.675969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.675969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.675969 (E_RNA) where: Base-Base interactions energy: -118.877 where: short stacking energy: -74.016 Base-Backbone interact. energy: -0.731 local terms energy: -97.067720 where: bonds (distance) C4'-P energy: -16.239 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -23.759 flat angles P-C4'-P energy: -16.972 tors. eta vs tors. theta energy: -19.277 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: 5, replica: 10 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -191.875371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.875371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.894253 (E_RNA) where: Base-Base interactions energy: -115.256 where: short stacking energy: -69.621 Base-Backbone interact. energy: 3.362 local terms energy: -80.000615 where: bonds (distance) C4'-P energy: -14.281 bonds (distance) P-C4' energy: -20.844 flat angles C4'-P-C4' energy: -19.053 flat angles P-C4'-P energy: -12.714 tors. eta vs tors. theta energy: -13.108 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: 6 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -170.939674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.939674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.952787 (E_RNA) where: Base-Base interactions energy: -100.536 where: short stacking energy: -55.294 Base-Backbone interact. energy: -0.739 local terms energy: -69.678499 where: bonds (distance) C4'-P energy: -17.059 bonds (distance) P-C4' energy: -17.659 flat angles C4'-P-C4' energy: -17.769 flat angles P-C4'-P energy: -6.368 tors. eta vs tors. theta energy: -10.824 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: 431 Temperature: 1.200000 Total energy: -159.972781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.972781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.101420 (E_RNA) where: Base-Base interactions energy: -89.272 where: short stacking energy: -47.626 Base-Backbone interact. energy: 0.396 local terms energy: -71.225319 where: bonds (distance) C4'-P energy: -11.597 bonds (distance) P-C4' energy: -23.473 flat angles C4'-P-C4' energy: -18.788 flat angles P-C4'-P energy: -11.080 tors. eta vs tors. theta energy: -6.286 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: 8, replica: 9 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -135.049922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.049922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.067804 (E_RNA) where: Base-Base interactions energy: -76.949 where: short stacking energy: -47.092 Base-Backbone interact. energy: 0.810 local terms energy: -58.928941 where: bonds (distance) C4'-P energy: -14.231 bonds (distance) P-C4' energy: -19.505 flat angles C4'-P-C4' energy: -14.480 flat angles P-C4'-P energy: -7.746 tors. eta vs tors. theta energy: -2.968 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: 8 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -142.465619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.465619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.465619 (E_RNA) where: Base-Base interactions energy: -64.394 where: short stacking energy: -37.920 Base-Backbone interact. energy: -0.517 local terms energy: -77.554043 where: bonds (distance) C4'-P energy: -13.880 bonds (distance) P-C4' energy: -21.677 flat angles C4'-P-C4' energy: -20.354 flat angles P-C4'-P energy: -16.219 tors. eta vs tors. theta energy: -5.424 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: 10, replica: 7 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -148.246258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.246258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.268409 (E_RNA) where: Base-Base interactions energy: -72.311 where: short stacking energy: -49.236 Base-Backbone interact. energy: 0.322 local terms energy: -76.278740 where: bonds (distance) C4'-P energy: -18.277 bonds (distance) P-C4' energy: -20.780 flat angles C4'-P-C4' energy: -14.941 flat angles P-C4'-P energy: -11.697 tors. eta vs tors. theta energy: -10.584 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: 2 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -227.952100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.952100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.952100 (E_RNA) where: Base-Base interactions energy: -133.207 where: short stacking energy: -86.841 Base-Backbone interact. energy: 1.741 local terms energy: -96.486224 where: bonds (distance) C4'-P energy: -16.211 bonds (distance) P-C4' energy: -18.013 flat angles C4'-P-C4' energy: -25.736 flat angles P-C4'-P energy: -16.896 tors. eta vs tors. theta energy: -19.630 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: 2, replica: 3 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -235.580944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.580944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.580944 (E_RNA) where: Base-Base interactions energy: -129.256 where: short stacking energy: -91.880 Base-Backbone interact. energy: -0.012 local terms energy: -106.312987 where: bonds (distance) C4'-P energy: -19.592 bonds (distance) P-C4' energy: -22.292 flat angles C4'-P-C4' energy: -23.275 flat angles P-C4'-P energy: -18.097 tors. eta vs tors. theta energy: -23.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -221.035779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.035779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.122374 (E_RNA) where: Base-Base interactions energy: -131.285 where: short stacking energy: -79.258 Base-Backbone interact. energy: -0.150 local terms energy: -89.687673 where: bonds (distance) C4'-P energy: -14.616 bonds (distance) P-C4' energy: -23.094 flat angles C4'-P-C4' energy: -19.415 flat angles P-C4'-P energy: -9.831 tors. eta vs tors. theta energy: -22.731 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: 4, replica: 1 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -191.509509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.509509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.553525 (E_RNA) where: Base-Base interactions energy: -109.255 where: short stacking energy: -67.215 Base-Backbone interact. energy: -0.125 local terms energy: -82.173308 where: bonds (distance) C4'-P energy: -20.266 bonds (distance) P-C4' energy: -18.480 flat angles C4'-P-C4' energy: -22.310 flat angles P-C4'-P energy: -7.935 tors. eta vs tors. theta energy: -13.182 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: 10 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -187.987816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.987816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.148395 (E_RNA) where: Base-Base interactions energy: -99.964 where: short stacking energy: -72.749 Base-Backbone interact. energy: -0.100 local terms energy: -88.085232 where: bonds (distance) C4'-P energy: -19.498 bonds (distance) P-C4' energy: -20.756 flat angles C4'-P-C4' energy: -16.591 flat angles P-C4'-P energy: -16.220 tors. eta vs tors. theta energy: -15.020 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: 6, replica: 6 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -177.108898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.108898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.108898 (E_RNA) where: Base-Base interactions energy: -92.326 where: short stacking energy: -61.252 Base-Backbone interact. energy: -0.309 local terms energy: -84.473658 where: bonds (distance) C4'-P energy: -23.186 bonds (distance) P-C4' energy: -17.469 flat angles C4'-P-C4' energy: -16.476 flat angles P-C4'-P energy: -14.367 tors. eta vs tors. theta energy: -12.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -166.027026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.027026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.027026 (E_RNA) where: Base-Base interactions energy: -85.411 where: short stacking energy: -50.468 Base-Backbone interact. energy: -0.052 local terms energy: -80.564534 where: bonds (distance) C4'-P energy: -19.276 bonds (distance) P-C4' energy: -20.446 flat angles C4'-P-C4' energy: -18.935 flat angles P-C4'-P energy: -15.046 tors. eta vs tors. theta energy: -6.862 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: 8, replica: 4 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -151.730232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.730232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.759020 (E_RNA) where: Base-Base interactions energy: -82.098 where: short stacking energy: -43.692 Base-Backbone interact. energy: -0.444 local terms energy: -69.216805 where: bonds (distance) C4'-P energy: -18.816 bonds (distance) P-C4' energy: -18.785 flat angles C4'-P-C4' energy: -18.382 flat angles P-C4'-P energy: -10.881 tors. eta vs tors. theta energy: -2.353 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: 7 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -144.391930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.391930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.450486 (E_RNA) where: Base-Base interactions energy: -68.933 where: short stacking energy: -40.975 Base-Backbone interact. energy: -0.322 local terms energy: -75.195706 where: bonds (distance) C4'-P energy: -17.867 bonds (distance) P-C4' energy: -21.806 flat angles C4'-P-C4' energy: -17.491 flat angles P-C4'-P energy: -11.169 tors. eta vs tors. theta energy: -6.863 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: 8 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -142.748535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.748535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.748535 (E_RNA) where: Base-Base interactions energy: -73.061 where: short stacking energy: -40.203 Base-Backbone interact. energy: -0.771 local terms energy: -68.916436 where: bonds (distance) C4'-P energy: -17.523 bonds (distance) P-C4' energy: -20.719 flat angles C4'-P-C4' energy: -12.581 flat angles P-C4'-P energy: -9.973 tors. eta vs tors. theta energy: -8.121 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: 1, replica: 2 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -226.636239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.636239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.662949 (E_RNA) where: Base-Base interactions energy: -123.528 where: short stacking energy: -80.771 Base-Backbone interact. energy: -0.021 local terms energy: -103.113596 where: bonds (distance) C4'-P energy: -23.037 bonds (distance) P-C4' energy: -20.667 flat angles C4'-P-C4' energy: -19.257 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: -20.256 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: 3 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -224.479127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.479127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.479127 (E_RNA) where: Base-Base interactions energy: -125.646 where: short stacking energy: -83.271 Base-Backbone interact. energy: -0.029 local terms energy: -98.804964 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -20.971 flat angles C4'-P-C4' energy: -22.657 flat angles P-C4'-P energy: -12.252 tors. eta vs tors. theta energy: -21.990 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: 3, replica: 5 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -204.133286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.133286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.158769 (E_RNA) where: Base-Base interactions energy: -117.332 where: short stacking energy: -72.939 Base-Backbone interact. energy: 0.306 local terms energy: -87.133326 where: bonds (distance) C4'-P energy: -19.255 bonds (distance) P-C4' energy: -18.916 flat angles C4'-P-C4' energy: -19.286 flat angles P-C4'-P energy: -12.162 tors. eta vs tors. theta energy: -17.515 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: 10 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -193.204057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.204057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.316329 (E_RNA) where: Base-Base interactions energy: -103.442 where: short stacking energy: -61.977 Base-Backbone interact. energy: -0.140 local terms energy: -89.734246 where: bonds (distance) C4'-P energy: -20.015 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -20.798 flat angles P-C4'-P energy: -16.169 tors. eta vs tors. theta energy: -14.105 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: 5, replica: 1 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -191.441515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.441515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.446201 (E_RNA) where: Base-Base interactions energy: -107.425 where: short stacking energy: -66.218 Base-Backbone interact. energy: -0.053 local terms energy: -83.968323 where: bonds (distance) C4'-P energy: -15.776 bonds (distance) P-C4' energy: -22.295 flat angles C4'-P-C4' energy: -24.490 flat angles P-C4'-P energy: -9.715 tors. eta vs tors. theta energy: -11.692 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: 9 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -172.209824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.209824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.209824 (E_RNA) where: Base-Base interactions energy: -92.301 where: short stacking energy: -48.535 Base-Backbone interact. energy: -0.265 local terms energy: -79.643591 where: bonds (distance) C4'-P energy: -19.200 bonds (distance) P-C4' energy: -20.410 flat angles C4'-P-C4' energy: -16.211 flat angles P-C4'-P energy: -16.214 tors. eta vs tors. theta energy: -7.608 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: 7, replica: 6 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -157.274237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.274237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.277174 (E_RNA) where: Base-Base interactions energy: -83.963 where: short stacking energy: -44.977 Base-Backbone interact. energy: -0.351 local terms energy: -72.962969 where: bonds (distance) C4'-P energy: -17.515 bonds (distance) P-C4' energy: -17.536 flat angles C4'-P-C4' energy: -17.579 flat angles P-C4'-P energy: -12.880 tors. eta vs tors. theta energy: -7.453 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: 7 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -155.641115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.641115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.701274 (E_RNA) where: Base-Base interactions energy: -82.860 where: short stacking energy: -56.600 Base-Backbone interact. energy: -0.709 local terms energy: -72.132280 where: bonds (distance) C4'-P energy: -18.783 bonds (distance) P-C4' energy: -18.088 flat angles C4'-P-C4' energy: -17.010 flat angles P-C4'-P energy: -7.224 tors. eta vs tors. theta energy: -11.027 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: 4 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -145.484368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.484368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.224787 (E_RNA) where: Base-Base interactions energy: -77.229 where: short stacking energy: -43.399 Base-Backbone interact. energy: -0.493 local terms energy: -68.502690 where: bonds (distance) C4'-P energy: -19.403 bonds (distance) P-C4' energy: -10.782 flat angles C4'-P-C4' energy: -20.124 flat angles P-C4'-P energy: -10.195 tors. eta vs tors. theta energy: -8.000 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -126.185158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.185158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.212890 (E_RNA) where: Base-Base interactions energy: -71.064 where: short stacking energy: -35.004 Base-Backbone interact. energy: -0.688 local terms energy: -54.460382 where: bonds (distance) C4'-P energy: -17.195 bonds (distance) P-C4' energy: -19.477 flat angles C4'-P-C4' energy: -14.117 flat angles P-C4'-P energy: -7.213 tors. eta vs tors. theta energy: 3.541 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: 2 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -237.729529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.729529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.765809 (E_RNA) where: Base-Base interactions energy: -130.238 where: short stacking energy: -86.304 Base-Backbone interact. energy: -0.088 local terms energy: -107.439727 where: bonds (distance) C4'-P energy: -23.463 bonds (distance) P-C4' energy: -20.018 flat angles C4'-P-C4' energy: -24.664 flat angles P-C4'-P energy: -13.779 tors. eta vs tors. theta energy: -25.516 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: 3 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -213.857263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.857263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.897647 (E_RNA) where: Base-Base interactions energy: -116.618 where: short stacking energy: -77.420 Base-Backbone interact. energy: -0.522 local terms energy: -96.757542 where: bonds (distance) C4'-P energy: -20.098 bonds (distance) P-C4' energy: -20.290 flat angles C4'-P-C4' energy: -20.718 flat angles P-C4'-P energy: -14.534 tors. eta vs tors. theta energy: -21.117 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: 5 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -203.517799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.517799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.517799 (E_RNA) where: Base-Base interactions energy: -110.957 where: short stacking energy: -66.424 Base-Backbone interact. energy: -0.087 local terms energy: -92.474108 where: bonds (distance) C4'-P energy: -19.790 bonds (distance) P-C4' energy: -19.521 flat angles C4'-P-C4' energy: -24.121 flat angles P-C4'-P energy: -14.079 tors. eta vs tors. theta energy: -14.963 Dist. restrs. and SS energy: -0.000 (S_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: 434 Temperature: 1.050000 Total energy: -196.237954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.237954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.583698 (E_RNA) where: Base-Base interactions energy: -112.588 where: short stacking energy: -62.749 Base-Backbone interact. energy: 2.000 local terms energy: -85.995516 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -22.207 flat angles C4'-P-C4' energy: -14.965 flat angles P-C4'-P energy: -10.282 tors. eta vs tors. theta energy: -18.003 Dist. restrs. and SS energy: 0.346 (S_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: -191.760797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.760797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.840551 (E_RNA) where: Base-Base interactions energy: -108.844 where: short stacking energy: -64.897 Base-Backbone interact. energy: -0.116 local terms energy: -82.880397 where: bonds (distance) C4'-P energy: -14.064 bonds (distance) P-C4' energy: -18.326 flat angles C4'-P-C4' energy: -22.406 flat angles P-C4'-P energy: -10.871 tors. eta vs tors. theta energy: -17.213 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: 9 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -177.259720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.259720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.352878 (E_RNA) where: Base-Base interactions energy: -101.157 where: short stacking energy: -68.110 Base-Backbone interact. energy: -0.072 local terms energy: -76.123587 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -18.973 flat angles C4'-P-C4' energy: -16.597 flat angles P-C4'-P energy: -2.783 tors. eta vs tors. theta energy: -15.474 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: 7, replica: 7 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -155.480698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.480698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.480698 (E_RNA) where: Base-Base interactions energy: -77.143 where: short stacking energy: -47.633 Base-Backbone interact. energy: -0.357 local terms energy: -77.980758 where: bonds (distance) C4'-P energy: -15.984 bonds (distance) P-C4' energy: -19.705 flat angles C4'-P-C4' energy: -21.396 flat angles P-C4'-P energy: -13.945 tors. eta vs tors. theta energy: -6.950 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: 8, replica: 6 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -157.699933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.699933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.715265 (E_RNA) where: Base-Base interactions energy: -84.789 where: short stacking energy: -53.219 Base-Backbone interact. energy: -0.089 local terms energy: -72.837356 where: bonds (distance) C4'-P energy: -13.618 bonds (distance) P-C4' energy: -19.247 flat angles C4'-P-C4' energy: -19.753 flat angles P-C4'-P energy: -12.384 tors. eta vs tors. theta energy: -7.836 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: 434 Temperature: 1.300000 Total energy: -144.817241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.817241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.865226 (E_RNA) where: Base-Base interactions energy: -64.757 where: short stacking energy: -39.786 Base-Backbone interact. energy: 1.767 local terms energy: -81.874928 where: bonds (distance) C4'-P energy: -19.676 bonds (distance) P-C4' energy: -22.602 flat angles C4'-P-C4' energy: -17.735 flat angles P-C4'-P energy: -16.079 tors. eta vs tors. theta energy: -5.783 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: 4 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -133.946011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.946011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.001287 (E_RNA) where: Base-Base interactions energy: -73.669 where: short stacking energy: -38.502 Base-Backbone interact. energy: 1.107 local terms energy: -61.439709 where: bonds (distance) C4'-P energy: -18.194 bonds (distance) P-C4' energy: -15.106 flat angles C4'-P-C4' energy: -15.409 flat angles P-C4'-P energy: -8.883 tors. eta vs tors. theta energy: -3.848 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: 1, replica: 2 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -245.510723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.510723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.611311 (E_RNA) where: Base-Base interactions energy: -131.131 where: short stacking energy: -90.752 Base-Backbone interact. energy: -0.002 local terms energy: -114.478092 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -23.043 flat angles C4'-P-C4' energy: -20.607 flat angles P-C4'-P energy: -17.139 tors. eta vs tors. theta energy: -30.131 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: 5 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -232.620987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.620987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.639645 (E_RNA) where: Base-Base interactions energy: -129.243 where: short stacking energy: -87.885 Base-Backbone interact. energy: -0.198 local terms energy: -103.198046 where: bonds (distance) C4'-P energy: -20.823 bonds (distance) P-C4' energy: -22.979 flat angles C4'-P-C4' energy: -22.831 flat angles P-C4'-P energy: -13.189 tors. eta vs tors. theta energy: -23.376 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: 3 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -199.374796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.374796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.374796 (E_RNA) where: Base-Base interactions energy: -100.818 where: short stacking energy: -68.638 Base-Backbone interact. energy: -0.349 local terms energy: -98.207689 where: bonds (distance) C4'-P energy: -18.517 bonds (distance) P-C4' energy: -22.038 flat angles C4'-P-C4' energy: -20.213 flat angles P-C4'-P energy: -16.819 tors. eta vs tors. theta energy: -20.621 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: 4, replica: 10 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -208.758074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.758074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.758074 (E_RNA) where: Base-Base interactions energy: -118.230 where: short stacking energy: -75.849 Base-Backbone interact. energy: -0.797 local terms energy: -89.731157 where: bonds (distance) C4'-P energy: -19.854 bonds (distance) P-C4' energy: -17.051 flat angles C4'-P-C4' energy: -18.128 flat angles P-C4'-P energy: -15.767 tors. eta vs tors. theta energy: -18.932 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: 5, replica: 1 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -191.102298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.102298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.170526 (E_RNA) where: Base-Base interactions energy: -99.459 where: short stacking energy: -55.852 Base-Backbone interact. energy: -0.322 local terms energy: -91.389480 where: bonds (distance) C4'-P energy: -19.464 bonds (distance) P-C4' energy: -23.173 flat angles C4'-P-C4' energy: -21.776 flat angles P-C4'-P energy: -14.988 tors. eta vs tors. theta energy: -11.988 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: 7 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -168.354727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.354727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.364234 (E_RNA) where: Base-Base interactions energy: -80.222 where: short stacking energy: -51.665 Base-Backbone interact. energy: -0.134 local terms energy: -88.008033 where: bonds (distance) C4'-P energy: -15.722 bonds (distance) P-C4' energy: -21.959 flat angles C4'-P-C4' energy: -20.526 flat angles P-C4'-P energy: -14.825 tors. eta vs tors. theta energy: -14.977 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: 9 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -177.466206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.466206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.752197 (E_RNA) where: Base-Base interactions energy: -92.252 where: short stacking energy: -50.170 Base-Backbone interact. energy: -0.093 local terms energy: -85.407315 where: bonds (distance) C4'-P energy: -18.866 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -15.761 flat angles P-C4'-P energy: -15.013 tors. eta vs tors. theta energy: -13.011 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: 8, replica: 6 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -151.197064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.197064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.197064 (E_RNA) where: Base-Base interactions energy: -79.536 where: short stacking energy: -46.556 Base-Backbone interact. energy: -0.184 local terms energy: -71.477159 where: bonds (distance) C4'-P energy: -16.462 bonds (distance) P-C4' energy: -15.876 flat angles C4'-P-C4' energy: -20.931 flat angles P-C4'-P energy: -11.788 tors. eta vs tors. theta energy: -6.421 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: 8 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -156.884926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.884926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.122741 (E_RNA) where: Base-Base interactions energy: -71.979 where: short stacking energy: -49.289 Base-Backbone interact. energy: -0.126 local terms energy: -85.017630 where: bonds (distance) C4'-P energy: -18.481 bonds (distance) P-C4' energy: -19.843 flat angles C4'-P-C4' energy: -20.264 flat angles P-C4'-P energy: -10.641 tors. eta vs tors. theta energy: -15.788 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: 10, replica: 4 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -145.627481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.627481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.632938 (E_RNA) where: Base-Base interactions energy: -78.205 where: short stacking energy: -43.965 Base-Backbone interact. energy: -0.218 local terms energy: -67.210539 where: bonds (distance) C4'-P energy: -19.158 bonds (distance) P-C4' energy: -16.555 flat angles C4'-P-C4' energy: -17.659 flat angles P-C4'-P energy: -10.301 tors. eta vs tors. theta energy: -3.537 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: 5 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -235.826006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.826006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.854173 (E_RNA) where: Base-Base interactions energy: -126.304 where: short stacking energy: -83.537 Base-Backbone interact. energy: -0.012 local terms energy: -109.537556 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -22.601 flat angles C4'-P-C4' energy: -19.803 flat angles P-C4'-P energy: -17.220 tors. eta vs tors. theta energy: -27.213 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: 2 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -231.185167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.185167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.193501 (E_RNA) where: Base-Base interactions energy: -139.494 where: short stacking energy: -90.293 Base-Backbone interact. energy: -0.126 local terms energy: -91.573817 where: bonds (distance) C4'-P energy: -19.348 bonds (distance) P-C4' energy: -21.510 flat angles C4'-P-C4' energy: -22.315 flat angles P-C4'-P energy: -9.407 tors. eta vs tors. theta energy: -18.995 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: 10 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -213.730069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.730069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.754427 (E_RNA) where: Base-Base interactions energy: -116.033 where: short stacking energy: -72.581 Base-Backbone interact. energy: -0.109 local terms energy: -97.612167 where: bonds (distance) C4'-P energy: -19.717 bonds (distance) P-C4' energy: -23.086 flat angles C4'-P-C4' energy: -18.811 flat angles P-C4'-P energy: -16.614 tors. eta vs tors. theta energy: -19.384 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: 3 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -210.939218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.939218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.980593 (E_RNA) where: Base-Base interactions energy: -109.019 where: short stacking energy: -69.707 Base-Backbone interact. energy: -0.061 local terms energy: -101.899967 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -22.452 flat angles C4'-P-C4' energy: -22.508 flat angles P-C4'-P energy: -15.403 tors. eta vs tors. theta energy: -18.300 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: 436 Temperature: 1.100000 Total energy: -168.709998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.709998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.737609 (E_RNA) where: Base-Base interactions energy: -84.790 where: short stacking energy: -58.228 Base-Backbone interact. energy: -0.014 local terms energy: -83.933772 where: bonds (distance) C4'-P energy: -16.388 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -19.712 flat angles P-C4'-P energy: -13.654 tors. eta vs tors. theta energy: -10.887 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: 1 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -167.108332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.108332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.108332 (E_RNA) where: Base-Base interactions energy: -88.442 where: short stacking energy: -55.199 Base-Backbone interact. energy: -0.207 local terms energy: -78.459108 where: bonds (distance) C4'-P energy: -17.083 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -15.878 flat angles P-C4'-P energy: -11.228 tors. eta vs tors. theta energy: -9.893 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: 7, replica: 6 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -165.676691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.676691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.676691 (E_RNA) where: Base-Base interactions energy: -83.417 where: short stacking energy: -49.951 Base-Backbone interact. energy: -0.186 local terms energy: -82.073672 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -22.095 flat angles C4'-P-C4' energy: -16.132 flat angles P-C4'-P energy: -14.900 tors. eta vs tors. theta energy: -4.221 Dist. restrs. and SS energy: 0.000 (S_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: -147.692178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.692178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.692178 (E_RNA) where: Base-Base interactions energy: -71.802 where: short stacking energy: -40.880 Base-Backbone interact. energy: 0.350 local terms energy: -76.240229 where: bonds (distance) C4'-P energy: -19.366 bonds (distance) P-C4' energy: -21.695 flat angles C4'-P-C4' energy: -13.942 flat angles P-C4'-P energy: -12.744 tors. eta vs tors. theta energy: -8.494 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: 4 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -132.835625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.835625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.835625 (E_RNA) where: Base-Base interactions energy: -60.283 where: short stacking energy: -32.601 Base-Backbone interact. energy: -0.231 local terms energy: -72.321083 where: bonds (distance) C4'-P energy: -19.862 bonds (distance) P-C4' energy: -20.541 flat angles C4'-P-C4' energy: -17.820 flat angles P-C4'-P energy: -13.368 tors. eta vs tors. theta energy: -0.730 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: 10, replica: 8 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -146.036603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.036603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.036603 (E_RNA) where: Base-Base interactions energy: -73.513 where: short stacking energy: -46.404 Base-Backbone interact. energy: 1.165 local terms energy: -73.688717 where: bonds (distance) C4'-P energy: -21.236 bonds (distance) P-C4' energy: -20.888 flat angles C4'-P-C4' energy: -17.318 flat angles P-C4'-P energy: -7.446 tors. eta vs tors. theta energy: -6.801 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: 1, replica: 5 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -235.594310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.594310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.594310 (E_RNA) where: Base-Base interactions energy: -130.215 where: short stacking energy: -89.741 Base-Backbone interact. energy: -0.104 local terms energy: -105.276189 where: bonds (distance) C4'-P energy: -18.765 bonds (distance) P-C4' energy: -22.360 flat angles C4'-P-C4' energy: -22.131 flat angles P-C4'-P energy: -14.614 tors. eta vs tors. theta energy: -27.407 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: 2, replica: 10 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -230.488396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.488396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.488396 (E_RNA) where: Base-Base interactions energy: -117.653 where: short stacking energy: -78.752 Base-Backbone interact. energy: -0.010 local terms energy: -112.825347 where: bonds (distance) C4'-P energy: -21.750 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -23.277 flat angles P-C4'-P energy: -17.419 tors. eta vs tors. theta energy: -27.061 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: 3, replica: 2 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -215.947349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.947349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.947349 (E_RNA) where: Base-Base interactions energy: -125.364 where: short stacking energy: -84.833 Base-Backbone interact. energy: -0.154 local terms energy: -90.429953 where: bonds (distance) C4'-P energy: -22.512 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -17.089 flat angles P-C4'-P energy: -8.909 tors. eta vs tors. theta energy: -19.779 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: 3 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -206.181572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.181572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.190137 (E_RNA) where: Base-Base interactions energy: -108.461 where: short stacking energy: -72.291 Base-Backbone interact. energy: -0.638 local terms energy: -97.090862 where: bonds (distance) C4'-P energy: -22.443 bonds (distance) P-C4' energy: -22.859 flat angles C4'-P-C4' energy: -22.379 flat angles P-C4'-P energy: -12.571 tors. eta vs tors. theta energy: -16.839 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: 7 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -173.786154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.786154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.790910 (E_RNA) where: Base-Base interactions energy: -91.594 where: short stacking energy: -57.152 Base-Backbone interact. energy: -0.231 local terms energy: -81.966515 where: bonds (distance) C4'-P energy: -11.837 bonds (distance) P-C4' energy: -19.521 flat angles C4'-P-C4' energy: -23.327 flat angles P-C4'-P energy: -14.136 tors. eta vs tors. theta energy: -13.146 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: 437 Temperature: 1.150000 Total energy: -168.164577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.164577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.164577 (E_RNA) where: Base-Base interactions energy: -93.145 where: short stacking energy: -58.657 Base-Backbone interact. energy: -0.279 local terms energy: -74.740280 where: bonds (distance) C4'-P energy: -19.597 bonds (distance) P-C4' energy: -18.932 flat angles C4'-P-C4' energy: -17.166 flat angles P-C4'-P energy: -9.196 tors. eta vs tors. theta energy: -9.850 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: 7, replica: 1 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -192.196905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.196905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.221884 (E_RNA) where: Base-Base interactions energy: -112.403 where: short stacking energy: -72.569 Base-Backbone interact. energy: 0.817 local terms energy: -80.635993 where: bonds (distance) C4'-P energy: -15.067 bonds (distance) P-C4' energy: -21.821 flat angles C4'-P-C4' energy: -19.760 flat angles P-C4'-P energy: -7.834 tors. eta vs tors. theta energy: -16.153 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: 4 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -147.357455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.357455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.621497 (E_RNA) where: Base-Base interactions energy: -76.611 where: short stacking energy: -51.966 Base-Backbone interact. energy: -0.281 local terms energy: -70.729658 where: bonds (distance) C4'-P energy: -16.360 bonds (distance) P-C4' energy: -20.023 flat angles C4'-P-C4' energy: -14.019 flat angles P-C4'-P energy: -9.908 tors. eta vs tors. theta energy: -10.420 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: 437 Temperature: 1.300000 Total energy: -148.128873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.128873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.419118 (E_RNA) where: Base-Base interactions energy: -87.521 where: short stacking energy: -47.948 Base-Backbone interact. energy: 0.014 local terms energy: -60.912237 where: bonds (distance) C4'-P energy: -9.366 bonds (distance) P-C4' energy: -15.182 flat angles C4'-P-C4' energy: -18.834 flat angles P-C4'-P energy: -10.705 tors. eta vs tors. theta energy: -6.824 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: 10, replica: 8 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -142.125233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.125233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.137051 (E_RNA) where: Base-Base interactions energy: -65.898 where: short stacking energy: -31.055 Base-Backbone interact. energy: -0.778 local terms energy: -75.460884 where: bonds (distance) C4'-P energy: -20.417 bonds (distance) P-C4' energy: -17.728 flat angles C4'-P-C4' energy: -18.157 flat angles P-C4'-P energy: -12.106 tors. eta vs tors. theta energy: -7.052 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: 438 Temperature: 0.900000 Total energy: -230.447308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.447308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.447308 (E_RNA) where: Base-Base interactions energy: -128.892 where: short stacking energy: -80.753 Base-Backbone interact. energy: -0.288 local terms energy: -101.266951 where: bonds (distance) C4'-P energy: -16.559 bonds (distance) P-C4' energy: -22.803 flat angles C4'-P-C4' energy: -24.798 flat angles P-C4'-P energy: -16.914 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: 2, replica: 5 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -232.686313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.686313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.686313 (E_RNA) where: Base-Base interactions energy: -126.786 where: short stacking energy: -77.980 Base-Backbone interact. energy: -0.010 local terms energy: -105.890063 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -22.788 flat angles C4'-P-C4' energy: -18.816 flat angles P-C4'-P energy: -18.271 tors. eta vs tors. theta energy: -23.786 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: 3, replica: 3 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -216.542991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.542991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.542991 (E_RNA) where: Base-Base interactions energy: -113.224 where: short stacking energy: -74.866 Base-Backbone interact. energy: -0.010 local terms energy: -103.309292 where: bonds (distance) C4'-P energy: -20.147 bonds (distance) P-C4' energy: -20.580 flat angles C4'-P-C4' energy: -21.988 flat angles P-C4'-P energy: -15.086 tors. eta vs tors. theta energy: -25.509 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: 4, replica: 2 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -211.229898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.229898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.497836 (E_RNA) where: Base-Base interactions energy: -116.712 where: short stacking energy: -70.830 Base-Backbone interact. energy: -0.020 local terms energy: -94.765463 where: bonds (distance) C4'-P energy: -21.323 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -17.217 flat angles P-C4'-P energy: -15.884 tors. eta vs tors. theta energy: -17.352 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: 5, replica: 7 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -189.155700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.155700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.298967 (E_RNA) where: Base-Base interactions energy: -102.454 where: short stacking energy: -61.131 Base-Backbone interact. energy: -0.157 local terms energy: -86.688090 where: bonds (distance) C4'-P energy: -20.106 bonds (distance) P-C4' energy: -23.805 flat angles C4'-P-C4' energy: -18.096 flat angles P-C4'-P energy: -10.631 tors. eta vs tors. theta energy: -14.050 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: 6, replica: 6 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -166.289791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.289791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.361576 (E_RNA) where: Base-Base interactions energy: -78.651 where: short stacking energy: -49.309 Base-Backbone interact. energy: -0.133 local terms energy: -87.578208 where: bonds (distance) C4'-P energy: -20.338 bonds (distance) P-C4' energy: -24.625 flat angles C4'-P-C4' energy: -22.373 flat angles P-C4'-P energy: -14.085 tors. eta vs tors. theta energy: -6.158 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: 4 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -149.865506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.865506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.881514 (E_RNA) where: Base-Base interactions energy: -74.092 where: short stacking energy: -47.552 Base-Backbone interact. energy: -0.207 local terms energy: -75.582731 where: bonds (distance) C4'-P energy: -13.599 bonds (distance) P-C4' energy: -20.080 flat angles C4'-P-C4' energy: -22.682 flat angles P-C4'-P energy: -14.019 tors. eta vs tors. theta energy: -5.202 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: 1 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -160.316365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.316365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.435829 (E_RNA) where: Base-Base interactions energy: -80.920 where: short stacking energy: -55.610 Base-Backbone interact. energy: -0.113 local terms energy: -79.402365 where: bonds (distance) C4'-P energy: -21.762 bonds (distance) P-C4' energy: -19.720 flat angles C4'-P-C4' energy: -14.387 flat angles P-C4'-P energy: -11.647 tors. eta vs tors. theta energy: -11.887 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: 9, replica: 9 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -141.212950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.212950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.491365 (E_RNA) where: Base-Base interactions energy: -71.790 where: short stacking energy: -47.230 Base-Backbone interact. energy: -0.382 local terms energy: -69.318965 where: bonds (distance) C4'-P energy: -16.963 bonds (distance) P-C4' energy: -22.159 flat angles C4'-P-C4' energy: -15.500 flat angles P-C4'-P energy: -9.365 tors. eta vs tors. theta energy: -5.332 Dist. restrs. and SS energy: 0.278 (S_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: 438 Temperature: 1.350000 Total energy: -141.786151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.786151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.930013 (E_RNA) where: Base-Base interactions energy: -74.703 where: short stacking energy: -39.872 Base-Backbone interact. energy: -0.603 local terms energy: -66.623964 where: bonds (distance) C4'-P energy: -15.723 bonds (distance) P-C4' energy: -20.657 flat angles C4'-P-C4' energy: -14.565 flat angles P-C4'-P energy: -9.321 tors. eta vs tors. theta energy: -6.358 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: 1, replica: 10 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -241.375216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.375216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.419027 (E_RNA) where: Base-Base interactions energy: -136.929 where: short stacking energy: -86.910 Base-Backbone interact. energy: -0.074 local terms energy: -104.416116 where: bonds (distance) C4'-P energy: -23.550 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -20.199 flat angles P-C4'-P energy: -13.423 tors. eta vs tors. theta energy: -24.860 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: 5 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -222.063692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.063692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.063692 (E_RNA) where: Base-Base interactions energy: -118.469 where: short stacking energy: -77.550 Base-Backbone interact. energy: 0.435 local terms energy: -104.029552 where: bonds (distance) C4'-P energy: -18.837 bonds (distance) P-C4' energy: -23.469 flat angles C4'-P-C4' energy: -26.111 flat angles P-C4'-P energy: -14.961 tors. eta vs tors. theta energy: -20.652 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: 3 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -208.734173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.734173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.740104 (E_RNA) where: Base-Base interactions energy: -119.007 where: short stacking energy: -75.563 Base-Backbone interact. energy: -0.033 local terms energy: -89.699874 where: bonds (distance) C4'-P energy: -20.388 bonds (distance) P-C4' energy: -19.999 flat angles C4'-P-C4' energy: -18.607 flat angles P-C4'-P energy: -16.394 tors. eta vs tors. theta energy: -14.312 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: 7 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -191.363285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.363285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.621487 (E_RNA) where: Base-Base interactions energy: -106.791 where: short stacking energy: -61.340 Base-Backbone interact. energy: -0.031 local terms energy: -84.799446 where: bonds (distance) C4'-P energy: -20.783 bonds (distance) P-C4' energy: -17.674 flat angles C4'-P-C4' energy: -22.787 flat angles P-C4'-P energy: -11.630 tors. eta vs tors. theta energy: -11.924 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: 5, replica: 2 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -181.573379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.573379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.609969 (E_RNA) where: Base-Base interactions energy: -100.524 where: short stacking energy: -63.832 Base-Backbone interact. energy: -0.428 local terms energy: -80.658065 where: bonds (distance) C4'-P energy: -19.506 bonds (distance) P-C4' energy: -18.088 flat angles C4'-P-C4' energy: -21.093 flat angles P-C4'-P energy: -8.877 tors. eta vs tors. theta energy: -13.093 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: 6, replica: 6 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -155.250216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.250216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.360371 (E_RNA) where: Base-Base interactions energy: -81.025 where: short stacking energy: -56.246 Base-Backbone interact. energy: -0.801 local terms energy: -73.533698 where: bonds (distance) C4'-P energy: -16.390 bonds (distance) P-C4' energy: -19.892 flat angles C4'-P-C4' energy: -17.612 flat angles P-C4'-P energy: -14.881 tors. eta vs tors. theta energy: -4.759 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: 4 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -165.040582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.040582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.077764 (E_RNA) where: Base-Base interactions energy: -87.320 where: short stacking energy: -47.459 Base-Backbone interact. energy: -0.178 local terms energy: -77.580503 where: bonds (distance) C4'-P energy: -19.556 bonds (distance) P-C4' energy: -21.898 flat angles C4'-P-C4' energy: -17.324 flat angles P-C4'-P energy: -15.835 tors. eta vs tors. theta energy: -2.968 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: 1 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -148.104270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.104270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.140124 (E_RNA) where: Base-Base interactions energy: -75.742 where: short stacking energy: -41.575 Base-Backbone interact. energy: -0.234 local terms energy: -72.164484 where: bonds (distance) C4'-P energy: -21.651 bonds (distance) P-C4' energy: -20.176 flat angles C4'-P-C4' energy: -16.257 flat angles P-C4'-P energy: -9.237 tors. eta vs tors. theta energy: -4.844 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: 9 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -153.143153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.143153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.280986 (E_RNA) where: Base-Base interactions energy: -78.566 where: short stacking energy: -53.363 Base-Backbone interact. energy: -0.410 local terms energy: -74.305019 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -13.963 flat angles C4'-P-C4' energy: -14.045 flat angles P-C4'-P energy: -13.894 tors. eta vs tors. theta energy: -10.578 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: 8 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -139.006163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.006163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.056198 (E_RNA) where: Base-Base interactions energy: -78.375 where: short stacking energy: -34.621 Base-Backbone interact. energy: 0.692 local terms energy: -61.373604 where: bonds (distance) C4'-P energy: -16.985 bonds (distance) P-C4' energy: -20.808 flat angles C4'-P-C4' energy: -13.041 flat angles P-C4'-P energy: -10.190 tors. eta vs tors. theta energy: -0.349 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: 10 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -241.036340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.036340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.036340 (E_RNA) where: Base-Base interactions energy: -136.108 where: short stacking energy: -93.021 Base-Backbone interact. energy: -0.032 local terms energy: -104.896640 where: bonds (distance) C4'-P energy: -17.216 bonds (distance) P-C4' energy: -23.226 flat angles C4'-P-C4' energy: -21.934 flat angles P-C4'-P energy: -14.545 tors. eta vs tors. theta energy: -27.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -232.007830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.007830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.007830 (E_RNA) where: Base-Base interactions energy: -134.170 where: short stacking energy: -86.033 Base-Backbone interact. energy: -0.096 local terms energy: -97.741722 where: bonds (distance) C4'-P energy: -18.797 bonds (distance) P-C4' energy: -21.888 flat angles C4'-P-C4' energy: -23.511 flat angles P-C4'-P energy: -8.958 tors. eta vs tors. theta energy: -24.588 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: 3, replica: 3 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -220.324442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.324442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.370480 (E_RNA) where: Base-Base interactions energy: -129.451 where: short stacking energy: -88.584 Base-Backbone interact. energy: 0.196 local terms energy: -91.115240 where: bonds (distance) C4'-P energy: -19.935 bonds (distance) P-C4' energy: -23.158 flat angles C4'-P-C4' energy: -12.542 flat angles P-C4'-P energy: -12.426 tors. eta vs tors. theta energy: -23.054 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: 4, replica: 7 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -196.677768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.677768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.861550 (E_RNA) where: Base-Base interactions energy: -103.387 where: short stacking energy: -66.583 Base-Backbone interact. energy: -0.084 local terms energy: -93.390501 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -19.907 flat angles C4'-P-C4' energy: -18.197 flat angles P-C4'-P energy: -13.660 tors. eta vs tors. theta energy: -18.718 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: 6 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -190.864667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.864667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.864667 (E_RNA) where: Base-Base interactions energy: -109.627 where: short stacking energy: -71.248 Base-Backbone interact. energy: -0.708 local terms energy: -80.528911 where: bonds (distance) C4'-P energy: -18.543 bonds (distance) P-C4' energy: -18.051 flat angles C4'-P-C4' energy: -14.538 flat angles P-C4'-P energy: -9.380 tors. eta vs tors. theta energy: -20.017 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: 6, replica: 2 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -184.282378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.282378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.299865 (E_RNA) where: Base-Base interactions energy: -103.183 where: short stacking energy: -61.093 Base-Backbone interact. energy: -0.031 local terms energy: -81.086051 where: bonds (distance) C4'-P energy: -16.654 bonds (distance) P-C4' energy: -16.806 flat angles C4'-P-C4' energy: -19.607 flat angles P-C4'-P energy: -13.471 tors. eta vs tors. theta energy: -14.547 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: 4 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -153.674580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.674580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.707316 (E_RNA) where: Base-Base interactions energy: -79.378 where: short stacking energy: -51.712 Base-Backbone interact. energy: -0.540 local terms energy: -73.789421 where: bonds (distance) C4'-P energy: -13.585 bonds (distance) P-C4' energy: -23.156 flat angles C4'-P-C4' energy: -21.243 flat angles P-C4'-P energy: -5.810 tors. eta vs tors. theta energy: -9.995 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: 1 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -164.389290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.389290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.389290 (E_RNA) where: Base-Base interactions energy: -88.142 where: short stacking energy: -50.458 Base-Backbone interact. energy: -0.568 local terms energy: -75.679131 where: bonds (distance) C4'-P energy: -18.846 bonds (distance) P-C4' energy: -18.276 flat angles C4'-P-C4' energy: -19.746 flat angles P-C4'-P energy: -12.537 tors. eta vs tors. theta energy: -6.274 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: 9, replica: 8 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -146.384186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.384186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.537370 (E_RNA) where: Base-Base interactions energy: -73.711 where: short stacking energy: -49.919 Base-Backbone interact. energy: -0.576 local terms energy: -72.250019 where: bonds (distance) C4'-P energy: -19.878 bonds (distance) P-C4' energy: -17.928 flat angles C4'-P-C4' energy: -20.027 flat angles P-C4'-P energy: -8.244 tors. eta vs tors. theta energy: -6.173 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: 10, replica: 9 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -129.501758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.501758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.503254 (E_RNA) where: Base-Base interactions energy: -70.121 where: short stacking energy: -43.703 Base-Backbone interact. energy: -0.422 local terms energy: -58.960585 where: bonds (distance) C4'-P energy: -15.256 bonds (distance) P-C4' energy: -14.825 flat angles C4'-P-C4' energy: -16.218 flat angles P-C4'-P energy: -6.240 tors. eta vs tors. theta energy: -6.421 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: 441 Temperature: 0.900000 Total energy: -249.286203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.286203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.303420 (E_RNA) where: Base-Base interactions energy: -144.215 where: short stacking energy: -100.251 Base-Backbone interact. energy: -0.003 local terms energy: -105.085577 where: bonds (distance) C4'-P energy: -20.241 bonds (distance) P-C4' energy: -22.158 flat angles C4'-P-C4' energy: -21.176 flat angles P-C4'-P energy: -13.721 tors. eta vs tors. theta energy: -27.790 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: 5 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -224.105191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.105191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.243411 (E_RNA) where: Base-Base interactions energy: -123.608 where: short stacking energy: -83.167 Base-Backbone interact. energy: 0.779 local terms energy: -101.414325 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -21.850 flat angles C4'-P-C4' energy: -20.042 flat angles P-C4'-P energy: -13.010 tors. eta vs tors. theta energy: -22.739 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: 3, replica: 3 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -200.608586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.608586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.608586 (E_RNA) where: Base-Base interactions energy: -105.614 where: short stacking energy: -58.799 Base-Backbone interact. energy: -0.198 local terms energy: -94.796610 where: bonds (distance) C4'-P energy: -21.380 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -20.504 flat angles P-C4'-P energy: -13.792 tors. eta vs tors. theta energy: -15.895 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: 4, replica: 7 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -183.408101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.408101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.408101 (E_RNA) where: Base-Base interactions energy: -105.121 where: short stacking energy: -64.987 Base-Backbone interact. energy: -0.495 local terms energy: -77.792800 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -12.514 flat angles C4'-P-C4' energy: -22.206 flat angles P-C4'-P energy: -12.979 tors. eta vs tors. theta energy: -9.808 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: 5, replica: 6 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -175.539725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.539725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.539725 (E_RNA) where: Base-Base interactions energy: -95.831 where: short stacking energy: -66.140 Base-Backbone interact. energy: 0.521 local terms energy: -80.229746 where: bonds (distance) C4'-P energy: -18.609 bonds (distance) P-C4' energy: -17.886 flat angles C4'-P-C4' energy: -16.648 flat angles P-C4'-P energy: -10.717 tors. eta vs tors. theta energy: -16.370 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: 6, replica: 2 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -169.133251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.133251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.295148 (E_RNA) where: Base-Base interactions energy: -86.057 where: short stacking energy: -45.367 Base-Backbone interact. energy: -0.261 local terms energy: -82.977332 where: bonds (distance) C4'-P energy: -24.493 bonds (distance) P-C4' energy: -25.295 flat angles C4'-P-C4' energy: -14.213 flat angles P-C4'-P energy: -11.466 tors. eta vs tors. theta energy: -7.510 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: 4 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -152.081147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.081147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.081147 (E_RNA) where: Base-Base interactions energy: -88.842 where: short stacking energy: -51.187 Base-Backbone interact. energy: -0.218 local terms energy: -63.020616 where: bonds (distance) C4'-P energy: -14.194 bonds (distance) P-C4' energy: -18.523 flat angles C4'-P-C4' energy: -16.131 flat angles P-C4'-P energy: -8.961 tors. eta vs tors. theta energy: -5.212 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: 1 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -162.589407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.589407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.674841 (E_RNA) where: Base-Base interactions energy: -92.142 where: short stacking energy: -59.295 Base-Backbone interact. energy: 0.122 local terms energy: -70.655096 where: bonds (distance) C4'-P energy: -17.312 bonds (distance) P-C4' energy: -11.867 flat angles C4'-P-C4' energy: -18.785 flat angles P-C4'-P energy: -11.520 tors. eta vs tors. theta energy: -11.171 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: 8 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -142.276407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.276407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.288156 (E_RNA) where: Base-Base interactions energy: -72.433 where: short stacking energy: -44.302 Base-Backbone interact. energy: 0.012 local terms energy: -69.866957 where: bonds (distance) C4'-P energy: -18.239 bonds (distance) P-C4' energy: -20.770 flat angles C4'-P-C4' energy: -17.189 flat angles P-C4'-P energy: -8.400 tors. eta vs tors. theta energy: -5.269 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: 10, replica: 9 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -131.674708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.674708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.711193 (E_RNA) where: Base-Base interactions energy: -73.955 where: short stacking energy: -44.906 Base-Backbone interact. energy: 1.324 local terms energy: -59.080173 where: bonds (distance) C4'-P energy: -10.229 bonds (distance) P-C4' energy: -16.035 flat angles C4'-P-C4' energy: -19.408 flat angles P-C4'-P energy: -11.046 tors. eta vs tors. theta energy: -2.362 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: 5 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -226.765463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.765463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.765463 (E_RNA) where: Base-Base interactions energy: -132.703 where: short stacking energy: -87.489 Base-Backbone interact. energy: 1.144 local terms energy: -95.206410 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -17.617 flat angles C4'-P-C4' energy: -18.671 flat angles P-C4'-P energy: -11.860 tors. eta vs tors. theta energy: -24.985 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: 2, replica: 10 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -243.469258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.469258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.489428 (E_RNA) where: Base-Base interactions energy: -137.713 where: short stacking energy: -93.477 Base-Backbone interact. energy: -0.013 local terms energy: -105.763184 where: bonds (distance) C4'-P energy: -19.673 bonds (distance) P-C4' energy: -17.484 flat angles C4'-P-C4' energy: -21.141 flat angles P-C4'-P energy: -17.381 tors. eta vs tors. theta energy: -30.085 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: 7 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -207.680358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.680358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.044510 (E_RNA) where: Base-Base interactions energy: -103.444 where: short stacking energy: -74.453 Base-Backbone interact. energy: -0.089 local terms energy: -104.511471 where: bonds (distance) C4'-P energy: -22.718 bonds (distance) P-C4' energy: -23.646 flat angles C4'-P-C4' energy: -23.137 flat angles P-C4'-P energy: -14.788 tors. eta vs tors. theta energy: -20.222 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: 4, replica: 3 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -186.376243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.376243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.376243 (E_RNA) where: Base-Base interactions energy: -98.912 where: short stacking energy: -67.731 Base-Backbone interact. energy: 0.252 local terms energy: -87.716733 where: bonds (distance) C4'-P energy: -20.797 bonds (distance) P-C4' energy: -20.227 flat angles C4'-P-C4' energy: -18.328 flat angles P-C4'-P energy: -13.468 tors. eta vs tors. theta energy: -14.896 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: 5, replica: 2 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -164.119534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.119534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.119534 (E_RNA) where: Base-Base interactions energy: -91.748 where: short stacking energy: -63.513 Base-Backbone interact. energy: -0.120 local terms energy: -72.251475 where: bonds (distance) C4'-P energy: -14.878 bonds (distance) P-C4' energy: -21.742 flat angles C4'-P-C4' energy: -17.392 flat angles P-C4'-P energy: -11.345 tors. eta vs tors. theta energy: -6.895 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: 6, replica: 6 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -147.908779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.908779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.908779 (E_RNA) where: Base-Base interactions energy: -79.148 where: short stacking energy: -51.733 Base-Backbone interact. energy: -0.381 local terms energy: -68.379689 where: bonds (distance) C4'-P energy: -14.377 bonds (distance) P-C4' energy: -14.522 flat angles C4'-P-C4' energy: -16.134 flat angles P-C4'-P energy: -12.703 tors. eta vs tors. theta energy: -10.643 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: 7, replica: 1 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -156.605215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.605215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.629637 (E_RNA) where: Base-Base interactions energy: -81.333 where: short stacking energy: -50.232 Base-Backbone interact. energy: -0.462 local terms energy: -74.834236 where: bonds (distance) C4'-P energy: -18.331 bonds (distance) P-C4' energy: -20.132 flat angles C4'-P-C4' energy: -16.495 flat angles P-C4'-P energy: -9.991 tors. eta vs tors. theta energy: -9.885 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: 442 Temperature: 1.250000 Total energy: -147.014158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.014158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.014158 (E_RNA) where: Base-Base interactions energy: -80.103 where: short stacking energy: -36.533 Base-Backbone interact. energy: -0.722 local terms energy: -66.189088 where: bonds (distance) C4'-P energy: -19.095 bonds (distance) P-C4' energy: -20.009 flat angles C4'-P-C4' energy: -18.070 flat angles P-C4'-P energy: -6.963 tors. eta vs tors. theta energy: -2.052 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: 9, replica: 8 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -148.925623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.925623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.995902 (E_RNA) where: Base-Base interactions energy: -76.005 where: short stacking energy: -49.961 Base-Backbone interact. energy: -0.635 local terms energy: -72.356537 where: bonds (distance) C4'-P energy: -19.559 bonds (distance) P-C4' energy: -10.234 flat angles C4'-P-C4' energy: -18.364 flat angles P-C4'-P energy: -12.884 tors. eta vs tors. theta energy: -11.315 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: 10, replica: 9 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -134.586713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.586713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.586713 (E_RNA) where: Base-Base interactions energy: -72.175 where: short stacking energy: -38.606 Base-Backbone interact. energy: -0.072 local terms energy: -62.340072 where: bonds (distance) C4'-P energy: -9.137 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -15.893 flat angles P-C4'-P energy: -12.476 tors. eta vs tors. theta energy: -3.990 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: 1, replica: 5 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -223.366867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.366867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.366867 (E_RNA) where: Base-Base interactions energy: -123.801 where: short stacking energy: -76.491 Base-Backbone interact. energy: -0.072 local terms energy: -99.494409 where: bonds (distance) C4'-P energy: -24.842 bonds (distance) P-C4' energy: -17.012 flat angles C4'-P-C4' energy: -17.860 flat angles P-C4'-P energy: -16.763 tors. eta vs tors. theta energy: -23.018 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: 2, replica: 10 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -227.560213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.560213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.560213 (E_RNA) where: Base-Base interactions energy: -131.557 where: short stacking energy: -90.376 Base-Backbone interact. energy: -0.006 local terms energy: -95.996635 where: bonds (distance) C4'-P energy: -18.597 bonds (distance) P-C4' energy: -16.990 flat angles C4'-P-C4' energy: -24.118 flat angles P-C4'-P energy: -8.600 tors. eta vs tors. theta energy: -27.692 Dist. restrs. and SS energy: 0.000 (S_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: 443 Temperature: 1.000000 Total energy: -216.272528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.272528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.272528 (E_RNA) where: Base-Base interactions energy: -114.272 where: short stacking energy: -84.039 Base-Backbone interact. energy: -0.090 local terms energy: -101.910979 where: bonds (distance) C4'-P energy: -16.446 bonds (distance) P-C4' energy: -23.387 flat angles C4'-P-C4' energy: -25.167 flat angles P-C4'-P energy: -12.753 tors. eta vs tors. theta energy: -24.158 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: 3 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -197.959700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.959700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.023121 (E_RNA) where: Base-Base interactions energy: -118.858 where: short stacking energy: -75.600 Base-Backbone interact. energy: -0.122 local terms energy: -79.043244 where: bonds (distance) C4'-P energy: -18.515 bonds (distance) P-C4' energy: -17.621 flat angles C4'-P-C4' energy: -10.426 flat angles P-C4'-P energy: -14.882 tors. eta vs tors. theta energy: -17.599 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: 2 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -185.956154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.956154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.956154 (E_RNA) where: Base-Base interactions energy: -103.802 where: short stacking energy: -76.239 Base-Backbone interact. energy: -0.212 local terms energy: -81.942285 where: bonds (distance) C4'-P energy: -15.292 bonds (distance) P-C4' energy: -19.664 flat angles C4'-P-C4' energy: -19.135 flat angles P-C4'-P energy: -10.525 tors. eta vs tors. theta energy: -17.327 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: 6, replica: 6 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -182.514206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.514206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.558515 (E_RNA) where: Base-Base interactions energy: -106.656 where: short stacking energy: -56.963 Base-Backbone interact. energy: -0.276 local terms energy: -75.626509 where: bonds (distance) C4'-P energy: -15.867 bonds (distance) P-C4' energy: -18.051 flat angles C4'-P-C4' energy: -18.685 flat angles P-C4'-P energy: -10.295 tors. eta vs tors. theta energy: -12.729 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: 443 Temperature: 1.200000 Total energy: -164.363370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.363370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.363370 (E_RNA) where: Base-Base interactions energy: -91.951 where: short stacking energy: -59.553 Base-Backbone interact. energy: -0.349 local terms energy: -72.063154 where: bonds (distance) C4'-P energy: -12.951 bonds (distance) P-C4' energy: -19.387 flat angles C4'-P-C4' energy: -21.739 flat angles P-C4'-P energy: -10.160 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: 8, replica: 4 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -159.169770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.169770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.169770 (E_RNA) where: Base-Base interactions energy: -77.673 where: short stacking energy: -51.733 Base-Backbone interact. energy: -0.104 local terms energy: -81.392633 where: bonds (distance) C4'-P energy: -17.205 bonds (distance) P-C4' energy: -21.492 flat angles C4'-P-C4' energy: -17.895 flat angles P-C4'-P energy: -11.509 tors. eta vs tors. theta energy: -13.292 Dist. restrs. and SS energy: 0.000 (S_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: 443 Temperature: 1.300000 Total energy: -119.747295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.747295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.794156 (E_RNA) where: Base-Base interactions energy: -43.615 where: short stacking energy: -29.487 Base-Backbone interact. energy: -1.009 local terms energy: -76.169993 where: bonds (distance) C4'-P energy: -15.159 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -21.775 flat angles P-C4'-P energy: -13.578 tors. eta vs tors. theta energy: -1.587 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -149.641395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.641395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.641395 (E_RNA) where: Base-Base interactions energy: -76.621 where: short stacking energy: -36.222 Base-Backbone interact. energy: -0.383 local terms energy: -72.638027 where: bonds (distance) C4'-P energy: -20.135 bonds (distance) P-C4' energy: -20.294 flat angles C4'-P-C4' energy: -14.640 flat angles P-C4'-P energy: -8.096 tors. eta vs tors. theta energy: -9.473 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: 1, replica: 5 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -223.776363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.776363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.776363 (E_RNA) where: Base-Base interactions energy: -123.696 where: short stacking energy: -74.731 Base-Backbone interact. energy: -0.086 local terms energy: -99.993701 where: bonds (distance) C4'-P energy: -20.537 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -24.026 flat angles P-C4'-P energy: -10.763 tors. eta vs tors. theta energy: -19.473 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: 2, replica: 10 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -234.867670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.867670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.901269 (E_RNA) where: Base-Base interactions energy: -135.775 where: short stacking energy: -89.335 Base-Backbone interact. energy: -0.078 local terms energy: -99.048306 where: bonds (distance) C4'-P energy: -22.933 bonds (distance) P-C4' energy: -19.198 flat angles C4'-P-C4' energy: -24.038 flat angles P-C4'-P energy: -11.649 tors. eta vs tors. theta energy: -21.230 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: 3 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -212.275374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.275374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.275374 (E_RNA) where: Base-Base interactions energy: -128.262 where: short stacking energy: -77.910 Base-Backbone interact. energy: -0.358 local terms energy: -83.655102 where: bonds (distance) C4'-P energy: -12.614 bonds (distance) P-C4' energy: -18.380 flat angles C4'-P-C4' energy: -19.201 flat angles P-C4'-P energy: -10.322 tors. eta vs tors. theta energy: -23.138 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: 4, replica: 7 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -185.478765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.478765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.478765 (E_RNA) where: Base-Base interactions energy: -102.766 where: short stacking energy: -62.228 Base-Backbone interact. energy: -0.141 local terms energy: -82.571958 where: bonds (distance) C4'-P energy: -16.868 bonds (distance) P-C4' energy: -19.261 flat angles C4'-P-C4' energy: -16.905 flat angles P-C4'-P energy: -12.432 tors. eta vs tors. theta energy: -17.106 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: 6 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -200.358699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.358699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.426318 (E_RNA) where: Base-Base interactions energy: -110.744 where: short stacking energy: -69.636 Base-Backbone interact. energy: -0.293 local terms energy: -89.388999 where: bonds (distance) C4'-P energy: -17.958 bonds (distance) P-C4' energy: -23.035 flat angles C4'-P-C4' energy: -18.906 flat angles P-C4'-P energy: -11.355 tors. eta vs tors. theta energy: -18.135 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: 2 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -177.371096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.371096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.400256 (E_RNA) where: Base-Base interactions energy: -100.120 where: short stacking energy: -69.913 Base-Backbone interact. energy: -0.222 local terms energy: -77.057739 where: bonds (distance) C4'-P energy: -10.411 bonds (distance) P-C4' energy: -19.496 flat angles C4'-P-C4' energy: -16.342 flat angles P-C4'-P energy: -14.828 tors. eta vs tors. theta energy: -15.980 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: 4 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -159.793908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.793908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.839313 (E_RNA) where: Base-Base interactions energy: -79.418 where: short stacking energy: -48.776 Base-Backbone interact. energy: -0.592 local terms energy: -79.829315 where: bonds (distance) C4'-P energy: -21.128 bonds (distance) P-C4' energy: -22.134 flat angles C4'-P-C4' energy: -13.316 flat angles P-C4'-P energy: -13.865 tors. eta vs tors. theta energy: -9.387 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: 1 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -165.318089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.318089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.343089 (E_RNA) where: Base-Base interactions energy: -85.609 where: short stacking energy: -54.804 Base-Backbone interact. energy: -0.040 local terms energy: -79.693745 where: bonds (distance) C4'-P energy: -21.791 bonds (distance) P-C4' energy: -17.910 flat angles C4'-P-C4' energy: -17.190 flat angles P-C4'-P energy: -9.884 tors. eta vs tors. theta energy: -12.919 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: 444 Temperature: 1.300000 Total energy: -140.631155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.631155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.799686 (E_RNA) where: Base-Base interactions energy: -74.201 where: short stacking energy: -39.648 Base-Backbone interact. energy: -0.332 local terms energy: -66.266421 where: bonds (distance) C4'-P energy: -18.244 bonds (distance) P-C4' energy: -18.407 flat angles C4'-P-C4' energy: -15.254 flat angles P-C4'-P energy: -10.316 tors. eta vs tors. theta energy: -4.045 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: 10, replica: 8 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -136.267188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.267188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.286656 (E_RNA) where: Base-Base interactions energy: -66.867 where: short stacking energy: -34.080 Base-Backbone interact. energy: -0.294 local terms energy: -69.126033 where: bonds (distance) C4'-P energy: -19.063 bonds (distance) P-C4' energy: -20.194 flat angles C4'-P-C4' energy: -17.023 flat angles P-C4'-P energy: -12.254 tors. eta vs tors. theta energy: -0.592 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: 5 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -237.984325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.984325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.007564 (E_RNA) where: Base-Base interactions energy: -132.892 where: short stacking energy: -88.484 Base-Backbone interact. energy: -0.076 local terms energy: -105.039597 where: bonds (distance) C4'-P energy: -18.950 bonds (distance) P-C4' energy: -24.817 flat angles C4'-P-C4' energy: -20.761 flat angles P-C4'-P energy: -15.731 tors. eta vs tors. theta energy: -24.781 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: 3 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -211.122835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.122835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.122835 (E_RNA) where: Base-Base interactions energy: -115.862 where: short stacking energy: -80.390 Base-Backbone interact. energy: -0.035 local terms energy: -95.225961 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -21.616 flat angles C4'-P-C4' energy: -15.633 flat angles P-C4'-P energy: -15.856 tors. eta vs tors. theta energy: -22.688 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: 3, replica: 10 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -219.757061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.757061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.763341 (E_RNA) where: Base-Base interactions energy: -122.842 where: short stacking energy: -79.679 Base-Backbone interact. energy: -0.051 local terms energy: -96.870809 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -18.588 flat angles C4'-P-C4' energy: -18.762 flat angles P-C4'-P energy: -15.000 tors. eta vs tors. theta energy: -21.946 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: 6 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -180.381025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.381025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.381025 (E_RNA) where: Base-Base interactions energy: -88.163 where: short stacking energy: -58.514 Base-Backbone interact. energy: 1.459 local terms energy: -93.677213 where: bonds (distance) C4'-P energy: -19.080 bonds (distance) P-C4' energy: -21.891 flat angles C4'-P-C4' energy: -19.112 flat angles P-C4'-P energy: -15.735 tors. eta vs tors. theta energy: -17.860 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: 5, replica: 7 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -187.734904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.734904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.166616 (E_RNA) where: Base-Base interactions energy: -106.062 where: short stacking energy: -67.383 Base-Backbone interact. energy: -0.144 local terms energy: -81.960665 where: bonds (distance) C4'-P energy: -18.873 bonds (distance) P-C4' energy: -18.532 flat angles C4'-P-C4' energy: -17.713 flat angles P-C4'-P energy: -11.432 tors. eta vs tors. theta energy: -15.410 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: 6, replica: 4 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -183.820895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.820895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.820895 (E_RNA) where: Base-Base interactions energy: -109.142 where: short stacking energy: -74.141 Base-Backbone interact. energy: -0.342 local terms energy: -74.337238 where: bonds (distance) C4'-P energy: -18.126 bonds (distance) P-C4' energy: -19.156 flat angles C4'-P-C4' energy: -12.266 flat angles P-C4'-P energy: -9.884 tors. eta vs tors. theta energy: -14.905 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: 7, replica: 2 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -166.068639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.068639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.068720 (E_RNA) where: Base-Base interactions energy: -87.206 where: short stacking energy: -55.536 Base-Backbone interact. energy: -0.136 local terms energy: -78.726771 where: bonds (distance) C4'-P energy: -19.398 bonds (distance) P-C4' energy: -18.202 flat angles C4'-P-C4' energy: -16.523 flat angles P-C4'-P energy: -7.208 tors. eta vs tors. theta energy: -17.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -170.188388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.188388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.231145 (E_RNA) where: Base-Base interactions energy: -98.496 where: short stacking energy: -55.321 Base-Backbone interact. energy: 0.556 local terms energy: -72.292080 where: bonds (distance) C4'-P energy: -15.507 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -17.434 flat angles P-C4'-P energy: -9.511 tors. eta vs tors. theta energy: -6.692 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: 1 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -154.201856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.201856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.587783 (E_RNA) where: Base-Base interactions energy: -85.541 where: short stacking energy: -55.461 Base-Backbone interact. energy: 3.812 local terms energy: -72.859094 where: bonds (distance) C4'-P energy: -16.678 bonds (distance) P-C4' energy: -13.227 flat angles C4'-P-C4' energy: -18.053 flat angles P-C4'-P energy: -12.418 tors. eta vs tors. theta energy: -12.483 Dist. restrs. and SS energy: 0.386 (S_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: 445 Temperature: 1.350000 Total energy: -142.930095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.930095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.125136 (E_RNA) where: Base-Base interactions energy: -72.491 where: short stacking energy: -32.511 Base-Backbone interact. energy: 1.077 local terms energy: -71.710827 where: bonds (distance) C4'-P energy: -16.276 bonds (distance) P-C4' energy: -21.900 flat angles C4'-P-C4' energy: -18.742 flat angles P-C4'-P energy: -6.689 tors. eta vs tors. theta energy: -8.104 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: 1, replica: 5 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -236.946432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.946432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.946432 (E_RNA) where: Base-Base interactions energy: -134.706 where: short stacking energy: -92.408 Base-Backbone interact. energy: 0.299 local terms energy: -102.539004 where: bonds (distance) C4'-P energy: -18.731 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -16.835 flat angles P-C4'-P energy: -13.560 tors. eta vs tors. theta energy: -29.018 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: 2, replica: 3 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -220.633559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.633559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.633559 (E_RNA) where: Base-Base interactions energy: -126.372 where: short stacking energy: -84.055 Base-Backbone interact. energy: -0.148 local terms energy: -94.112994 where: bonds (distance) C4'-P energy: -23.228 bonds (distance) P-C4' energy: -21.975 flat angles C4'-P-C4' energy: -18.429 flat angles P-C4'-P energy: -9.387 tors. eta vs tors. theta energy: -21.095 Dist. restrs. and SS energy: 0.000 (S_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: 446 Temperature: 1.000000 Total energy: -213.378135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.378135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.378135 (E_RNA) where: Base-Base interactions energy: -126.013 where: short stacking energy: -78.567 Base-Backbone interact. energy: 0.725 local terms energy: -88.090555 where: bonds (distance) C4'-P energy: -21.089 bonds (distance) P-C4' energy: -18.959 flat angles C4'-P-C4' energy: -15.205 flat angles P-C4'-P energy: -14.821 tors. eta vs tors. theta energy: -18.015 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: 4, replica: 10 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -193.662666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.662666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.662666 (E_RNA) where: Base-Base interactions energy: -107.421 where: short stacking energy: -71.924 Base-Backbone interact. energy: 0.838 local terms energy: -87.079965 where: bonds (distance) C4'-P energy: -20.611 bonds (distance) P-C4' energy: -21.030 flat angles C4'-P-C4' energy: -21.720 flat angles P-C4'-P energy: -11.173 tors. eta vs tors. theta energy: -12.546 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: 4 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -173.649723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.649723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.649723 (E_RNA) where: Base-Base interactions energy: -92.320 where: short stacking energy: -46.631 Base-Backbone interact. energy: -0.365 local terms energy: -80.964480 where: bonds (distance) C4'-P energy: -16.912 bonds (distance) P-C4' energy: -22.214 flat angles C4'-P-C4' energy: -15.798 flat angles P-C4'-P energy: -13.055 tors. eta vs tors. theta energy: -12.986 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: 6, replica: 7 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -167.790056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.790056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.835611 (E_RNA) where: Base-Base interactions energy: -86.534 where: short stacking energy: -56.005 Base-Backbone interact. energy: -0.143 local terms energy: -81.159298 where: bonds (distance) C4'-P energy: -15.374 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -17.279 flat angles P-C4'-P energy: -15.637 tors. eta vs tors. theta energy: -9.809 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: 9 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -166.035157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.035157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.063736 (E_RNA) where: Base-Base interactions energy: -84.129 where: short stacking energy: -55.468 Base-Backbone interact. energy: -0.129 local terms energy: -81.806204 where: bonds (distance) C4'-P energy: -14.078 bonds (distance) P-C4' energy: -19.047 flat angles C4'-P-C4' energy: -20.844 flat angles P-C4'-P energy: -10.599 tors. eta vs tors. theta energy: -17.239 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: 446 Temperature: 1.250000 Total energy: -150.540570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.540570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.563694 (E_RNA) where: Base-Base interactions energy: -76.663 where: short stacking energy: -42.603 Base-Backbone interact. energy: -0.305 local terms energy: -73.596179 where: bonds (distance) C4'-P energy: -16.977 bonds (distance) P-C4' energy: -19.692 flat angles C4'-P-C4' energy: -18.903 flat angles P-C4'-P energy: -5.350 tors. eta vs tors. theta energy: -12.674 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: 446 Temperature: 1.300000 Total energy: -152.247621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.247621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.247621 (E_RNA) where: Base-Base interactions energy: -88.914 where: short stacking energy: -53.772 Base-Backbone interact. energy: -0.310 local terms energy: -63.023348 where: bonds (distance) C4'-P energy: -16.508 bonds (distance) P-C4' energy: -17.825 flat angles C4'-P-C4' energy: -15.806 flat angles P-C4'-P energy: -6.440 tors. eta vs tors. theta energy: -6.445 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: 10, replica: 1 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -151.518921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.518921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.518921 (E_RNA) where: Base-Base interactions energy: -76.840 where: short stacking energy: -47.724 Base-Backbone interact. energy: 0.072 local terms energy: -74.751519 where: bonds (distance) C4'-P energy: -12.377 bonds (distance) P-C4' energy: -19.812 flat angles C4'-P-C4' energy: -17.115 flat angles P-C4'-P energy: -14.432 tors. eta vs tors. theta energy: -11.015 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: 1, replica: 5 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -229.550897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.550897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.716082 (E_RNA) where: Base-Base interactions energy: -128.668 where: short stacking energy: -81.542 Base-Backbone interact. energy: 0.117 local terms energy: -101.164637 where: bonds (distance) C4'-P energy: -20.664 bonds (distance) P-C4' energy: -20.075 flat angles C4'-P-C4' energy: -21.748 flat angles P-C4'-P energy: -14.436 tors. eta vs tors. theta energy: -24.242 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: 2, replica: 3 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -233.094667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.094667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.132913 (E_RNA) where: Base-Base interactions energy: -130.815 where: short stacking energy: -86.263 Base-Backbone interact. energy: -0.134 local terms energy: -102.183679 where: bonds (distance) C4'-P energy: -20.429 bonds (distance) P-C4' energy: -17.596 flat angles C4'-P-C4' energy: -22.274 flat angles P-C4'-P energy: -12.944 tors. eta vs tors. theta energy: -28.941 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: 447 Temperature: 1.000000 Total energy: -213.624504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.624504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.624504 (E_RNA) where: Base-Base interactions energy: -109.098 where: short stacking energy: -68.567 Base-Backbone interact. energy: -0.236 local terms energy: -104.290872 where: bonds (distance) C4'-P energy: -23.173 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -24.220 flat angles P-C4'-P energy: -14.444 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: 4, replica: 10 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -172.296979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.296979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.302020 (E_RNA) where: Base-Base interactions energy: -87.611 where: short stacking energy: -58.790 Base-Backbone interact. energy: -0.350 local terms energy: -84.340328 where: bonds (distance) C4'-P energy: -19.338 bonds (distance) P-C4' energy: -20.000 flat angles C4'-P-C4' energy: -22.851 flat angles P-C4'-P energy: -11.877 tors. eta vs tors. theta energy: -10.274 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: 447 Temperature: 1.100000 Total energy: -178.172805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.172805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.216019 (E_RNA) where: Base-Base interactions energy: -90.975 where: short stacking energy: -58.882 Base-Backbone interact. energy: 0.240 local terms energy: -87.480466 where: bonds (distance) C4'-P energy: -21.339 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -20.624 flat angles P-C4'-P energy: -11.766 tors. eta vs tors. theta energy: -11.766 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: 9 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -165.485478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.485478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.651276 (E_RNA) where: Base-Base interactions energy: -77.254 where: short stacking energy: -54.812 Base-Backbone interact. energy: -0.102 local terms energy: -88.295235 where: bonds (distance) C4'-P energy: -20.483 bonds (distance) P-C4' energy: -23.309 flat angles C4'-P-C4' energy: -21.733 flat angles P-C4'-P energy: -8.476 tors. eta vs tors. theta energy: -14.294 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: 7, replica: 7 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -166.901880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.901880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.936984 (E_RNA) where: Base-Base interactions energy: -89.879 where: short stacking energy: -63.462 Base-Backbone interact. energy: 0.185 local terms energy: -77.243814 where: bonds (distance) C4'-P energy: -19.360 bonds (distance) P-C4' energy: -18.484 flat angles C4'-P-C4' energy: -11.216 flat angles P-C4'-P energy: -9.893 tors. eta vs tors. theta energy: -18.291 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: 447 Temperature: 1.250000 Total energy: -146.662590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.662590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.725949 (E_RNA) where: Base-Base interactions energy: -79.491 where: short stacking energy: -49.941 Base-Backbone interact. energy: -0.188 local terms energy: -67.046878 where: bonds (distance) C4'-P energy: -16.836 bonds (distance) P-C4' energy: -18.073 flat angles C4'-P-C4' energy: -16.382 flat angles P-C4'-P energy: -9.855 tors. eta vs tors. theta energy: -5.901 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: 447 Temperature: 1.300000 Total energy: -149.884087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.884087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.978255 (E_RNA) where: Base-Base interactions energy: -79.225 where: short stacking energy: -41.903 Base-Backbone interact. energy: -0.323 local terms energy: -70.430821 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -19.417 flat angles C4'-P-C4' energy: -18.955 flat angles P-C4'-P energy: -7.458 tors. eta vs tors. theta energy: -3.293 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: 447 Temperature: 1.350000 Total energy: -126.238666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.238666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.269672 (E_RNA) where: Base-Base interactions energy: -61.170 where: short stacking energy: -36.504 Base-Backbone interact. energy: -0.470 local terms energy: -64.629564 where: bonds (distance) C4'-P energy: -16.153 bonds (distance) P-C4' energy: -18.351 flat angles C4'-P-C4' energy: -15.769 flat angles P-C4'-P energy: -14.246 tors. eta vs tors. theta energy: -0.112 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: 3 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -244.475831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.475831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.475831 (E_RNA) where: Base-Base interactions energy: -134.045 where: short stacking energy: -88.119 Base-Backbone interact. energy: -0.000 local terms energy: -110.430910 where: bonds (distance) C4'-P energy: -18.968 bonds (distance) P-C4' energy: -22.211 flat angles C4'-P-C4' energy: -24.739 flat angles P-C4'-P energy: -16.737 tors. eta vs tors. theta energy: -27.776 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: 2, replica: 5 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -220.403668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.403668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.426082 (E_RNA) where: Base-Base interactions energy: -121.964 where: short stacking energy: -79.434 Base-Backbone interact. energy: -0.119 local terms energy: -98.343380 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -21.814 flat angles C4'-P-C4' energy: -19.426 flat angles P-C4'-P energy: -18.631 tors. eta vs tors. theta energy: -17.848 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: 3, replica: 6 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -222.249677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.249677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.281957 (E_RNA) where: Base-Base interactions energy: -120.704 where: short stacking energy: -79.865 Base-Backbone interact. energy: 0.353 local terms energy: -101.931666 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -20.847 flat angles C4'-P-C4' energy: -21.806 flat angles P-C4'-P energy: -10.844 tors. eta vs tors. theta energy: -25.266 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: 448 Temperature: 1.050000 Total energy: -200.392389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.392389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.410027 (E_RNA) where: Base-Base interactions energy: -106.640 where: short stacking energy: -67.217 Base-Backbone interact. energy: -0.056 local terms energy: -93.713811 where: bonds (distance) C4'-P energy: -18.376 bonds (distance) P-C4' energy: -21.222 flat angles C4'-P-C4' energy: -24.214 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: -11.755 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: 5, replica: 4 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -178.182804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.182804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.182804 (E_RNA) where: Base-Base interactions energy: -96.453 where: short stacking energy: -64.525 Base-Backbone interact. energy: -0.089 local terms energy: -81.640855 where: bonds (distance) C4'-P energy: -13.246 bonds (distance) P-C4' energy: -21.309 flat angles C4'-P-C4' energy: -17.796 flat angles P-C4'-P energy: -14.549 tors. eta vs tors. theta energy: -14.740 Dist. restrs. and SS energy: 0.000 (S_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: -178.414754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.414754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.509893 (E_RNA) where: Base-Base interactions energy: -98.002 where: short stacking energy: -51.186 Base-Backbone interact. energy: -0.141 local terms energy: -80.366194 where: bonds (distance) C4'-P energy: -16.802 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -23.258 flat angles P-C4'-P energy: -6.910 tors. eta vs tors. theta energy: -10.770 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: 7 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -174.467067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.467067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.495784 (E_RNA) where: Base-Base interactions energy: -93.558 where: short stacking energy: -63.230 Base-Backbone interact. energy: 1.936 local terms energy: -82.874666 where: bonds (distance) C4'-P energy: -16.324 bonds (distance) P-C4' energy: -18.729 flat angles C4'-P-C4' energy: -20.146 flat angles P-C4'-P energy: -11.004 tors. eta vs tors. theta energy: -16.673 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: 8 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -155.288965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.288965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.655646 (E_RNA) where: Base-Base interactions energy: -79.242 where: short stacking energy: -39.781 Base-Backbone interact. energy: -1.145 local terms energy: -75.269295 where: bonds (distance) C4'-P energy: -14.951 bonds (distance) P-C4' energy: -18.700 flat angles C4'-P-C4' energy: -18.344 flat angles P-C4'-P energy: -15.573 tors. eta vs tors. theta energy: -7.702 Dist. restrs. and SS energy: 0.367 (S_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: -164.382133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.382133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.424218 (E_RNA) where: Base-Base interactions energy: -89.783 where: short stacking energy: -54.376 Base-Backbone interact. energy: 1.348 local terms energy: -75.989507 where: bonds (distance) C4'-P energy: -14.443 bonds (distance) P-C4' energy: -24.078 flat angles C4'-P-C4' energy: -17.870 flat angles P-C4'-P energy: -11.333 tors. eta vs tors. theta energy: -8.266 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: 10, replica: 2 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -142.927312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.927312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.007062 (E_RNA) where: Base-Base interactions energy: -70.058 where: short stacking energy: -43.471 Base-Backbone interact. energy: -0.238 local terms energy: -72.710935 where: bonds (distance) C4'-P energy: -15.011 bonds (distance) P-C4' energy: -21.526 flat angles C4'-P-C4' energy: -16.947 flat angles P-C4'-P energy: -13.353 tors. eta vs tors. theta energy: -5.874 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: 3 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -251.572145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.572145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.572730 (E_RNA) where: Base-Base interactions energy: -139.605 where: short stacking energy: -86.640 Base-Backbone interact. energy: -0.013 local terms energy: -111.955412 where: bonds (distance) C4'-P energy: -21.779 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -23.694 flat angles P-C4'-P energy: -18.819 tors. eta vs tors. theta energy: -24.839 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: 449 Temperature: 0.950000 Total energy: -218.552286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.552286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.580867 (E_RNA) where: Base-Base interactions energy: -127.066 where: short stacking energy: -82.942 Base-Backbone interact. energy: -0.175 local terms energy: -91.339516 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -20.446 flat angles C4'-P-C4' energy: -16.900 flat angles P-C4'-P energy: -10.946 tors. eta vs tors. theta energy: -21.404 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: 449 Temperature: 1.000000 Total energy: -220.251954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.251954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.251954 (E_RNA) where: Base-Base interactions energy: -124.276 where: short stacking energy: -86.880 Base-Backbone interact. energy: -0.021 local terms energy: -95.955128 where: bonds (distance) C4'-P energy: -19.779 bonds (distance) P-C4' energy: -17.656 flat angles C4'-P-C4' energy: -23.225 flat angles P-C4'-P energy: -11.448 tors. eta vs tors. theta energy: -23.847 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: 4, replica: 4 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -196.913301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.913301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.948489 (E_RNA) where: Base-Base interactions energy: -111.387 where: short stacking energy: -74.696 Base-Backbone interact. energy: -0.083 local terms energy: -85.479104 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -12.503 flat angles C4'-P-C4' energy: -19.113 flat angles P-C4'-P energy: -12.153 tors. eta vs tors. theta energy: -19.873 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: 449 Temperature: 1.100000 Total energy: -192.778049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.778049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.838859 (E_RNA) where: Base-Base interactions energy: -98.505 where: short stacking energy: -70.721 Base-Backbone interact. energy: -0.673 local terms energy: -93.660478 where: bonds (distance) C4'-P energy: -21.132 bonds (distance) P-C4' energy: -24.075 flat angles C4'-P-C4' energy: -17.894 flat angles P-C4'-P energy: -14.910 tors. eta vs tors. theta energy: -15.650 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: 7 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -153.941487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.941487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.973830 (E_RNA) where: Base-Base interactions energy: -79.755 where: short stacking energy: -50.245 Base-Backbone interact. energy: -0.217 local terms energy: -74.001657 where: bonds (distance) C4'-P energy: -20.159 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -15.705 flat angles P-C4'-P energy: -11.485 tors. eta vs tors. theta energy: -8.291 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: 449 Temperature: 1.200000 Total energy: -153.506303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.506303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.518417 (E_RNA) where: Base-Base interactions energy: -76.108 where: short stacking energy: -55.230 Base-Backbone interact. energy: -0.039 local terms energy: -77.371846 where: bonds (distance) C4'-P energy: -14.434 bonds (distance) P-C4' energy: -21.671 flat angles C4'-P-C4' energy: -21.366 flat angles P-C4'-P energy: -9.950 tors. eta vs tors. theta energy: -9.951 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: 1 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -137.256924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.256924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.270039 (E_RNA) where: Base-Base interactions energy: -70.569 where: short stacking energy: -46.139 Base-Backbone interact. energy: 0.139 local terms energy: -66.840046 where: bonds (distance) C4'-P energy: -17.025 bonds (distance) P-C4' energy: -22.069 flat angles C4'-P-C4' energy: -17.446 flat angles P-C4'-P energy: -9.045 tors. eta vs tors. theta energy: -1.255 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: 449 Temperature: 1.300000 Total energy: -135.781565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.781565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.819633 (E_RNA) where: Base-Base interactions energy: -70.317 where: short stacking energy: -36.978 Base-Backbone interact. energy: -0.099 local terms energy: -65.403654 where: bonds (distance) C4'-P energy: -15.860 bonds (distance) P-C4' energy: -16.104 flat angles C4'-P-C4' energy: -19.612 flat angles P-C4'-P energy: -9.915 tors. eta vs tors. theta energy: -3.913 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: 2 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -143.265437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.265437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.311164 (E_RNA) where: Base-Base interactions energy: -63.478 where: short stacking energy: -34.391 Base-Backbone interact. energy: -0.243 local terms energy: -79.590995 where: bonds (distance) C4'-P energy: -18.123 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -21.333 flat angles P-C4'-P energy: -13.449 tors. eta vs tors. theta energy: -6.311 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: 5 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -245.341678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.341678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.507757 (E_RNA) where: Base-Base interactions energy: -136.692 where: short stacking energy: -94.123 Base-Backbone interact. energy: -0.164 local terms energy: -108.651793 where: bonds (distance) C4'-P energy: -20.578 bonds (distance) P-C4' energy: -22.628 flat angles C4'-P-C4' energy: -21.779 flat angles P-C4'-P energy: -15.417 tors. eta vs tors. theta energy: -28.250 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: 2, replica: 3 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -228.427272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.427272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.427272 (E_RNA) where: Base-Base interactions energy: -123.440 where: short stacking energy: -78.247 Base-Backbone interact. energy: -0.061 local terms energy: -104.925592 where: bonds (distance) C4'-P energy: -22.681 bonds (distance) P-C4' energy: -21.355 flat angles C4'-P-C4' energy: -20.636 flat angles P-C4'-P energy: -11.058 tors. eta vs tors. theta energy: -29.196 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: 3, replica: 4 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -208.721903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.721903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.721903 (E_RNA) where: Base-Base interactions energy: -119.757 where: short stacking energy: -74.219 Base-Backbone interact. energy: -0.163 local terms energy: -88.801925 where: bonds (distance) C4'-P energy: -16.232 bonds (distance) P-C4' energy: -18.508 flat angles C4'-P-C4' energy: -22.593 flat angles P-C4'-P energy: -11.783 tors. eta vs tors. theta energy: -19.686 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: 6 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -191.901868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.901868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.116505 (E_RNA) where: Base-Base interactions energy: -108.657 where: short stacking energy: -73.464 Base-Backbone interact. energy: 1.318 local terms energy: -84.777572 where: bonds (distance) C4'-P energy: -20.399 bonds (distance) P-C4' energy: -16.501 flat angles C4'-P-C4' energy: -20.066 flat angles P-C4'-P energy: -8.967 tors. eta vs tors. theta energy: -18.844 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: 5, replica: 10 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -181.302305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.302305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.311103 (E_RNA) where: Base-Base interactions energy: -107.229 where: short stacking energy: -65.645 Base-Backbone interact. energy: -0.249 local terms energy: -73.833389 where: bonds (distance) C4'-P energy: -11.990 bonds (distance) P-C4' energy: -18.464 flat angles C4'-P-C4' energy: -18.370 flat angles P-C4'-P energy: -9.385 tors. eta vs tors. theta energy: -15.624 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: 450 Temperature: 1.150000 Total energy: -163.905661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.905661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.951828 (E_RNA) where: Base-Base interactions energy: -83.425 where: short stacking energy: -52.867 Base-Backbone interact. energy: -0.208 local terms energy: -80.318075 where: bonds (distance) C4'-P energy: -20.200 bonds (distance) P-C4' energy: -21.188 flat angles C4'-P-C4' energy: -17.149 flat angles P-C4'-P energy: -9.652 tors. eta vs tors. theta energy: -12.129 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: 7, replica: 1 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -171.992169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.992169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.010768 (E_RNA) where: Base-Base interactions energy: -91.918 where: short stacking energy: -54.751 Base-Backbone interact. energy: -0.150 local terms energy: -79.943366 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -19.526 flat angles C4'-P-C4' energy: -17.589 flat angles P-C4'-P energy: -9.219 tors. eta vs tors. theta energy: -11.663 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: 8, replica: 9 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -155.390521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.390521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.404145 (E_RNA) where: Base-Base interactions energy: -76.859 where: short stacking energy: -49.372 Base-Backbone interact. energy: -0.084 local terms energy: -78.460890 where: bonds (distance) C4'-P energy: -19.634 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -17.798 flat angles P-C4'-P energy: -8.961 tors. eta vs tors. theta energy: -9.382 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: 2 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -141.514515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.514515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.687228 (E_RNA) where: Base-Base interactions energy: -73.627 where: short stacking energy: -50.084 Base-Backbone interact. energy: -0.212 local terms energy: -67.848540 where: bonds (distance) C4'-P energy: -16.753 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -13.422 flat angles P-C4'-P energy: -11.900 tors. eta vs tors. theta energy: -5.066 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: 10, replica: 8 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -134.705500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.705500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.722746 (E_RNA) where: Base-Base interactions energy: -72.881 where: short stacking energy: -40.613 Base-Backbone interact. energy: -0.878 local terms energy: -60.964139 where: bonds (distance) C4'-P energy: -11.596 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -14.150 flat angles P-C4'-P energy: -10.848 tors. eta vs tors. theta energy: -2.733 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: 451 Temperature: 0.900000 Total energy: -225.079585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.079585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.111075 (E_RNA) where: Base-Base interactions energy: -125.249 where: short stacking energy: -83.345 Base-Backbone interact. energy: -0.137 local terms energy: -99.724661 where: bonds (distance) C4'-P energy: -16.364 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -24.098 flat angles P-C4'-P energy: -9.570 tors. eta vs tors. theta energy: -25.948 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: 451 Temperature: 0.950000 Total energy: -218.381213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.381213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.467067 (E_RNA) where: Base-Base interactions energy: -114.479 where: short stacking energy: -80.074 Base-Backbone interact. energy: -0.171 local terms energy: -103.817071 where: bonds (distance) C4'-P energy: -19.822 bonds (distance) P-C4' energy: -22.901 flat angles C4'-P-C4' energy: -21.725 flat angles P-C4'-P energy: -16.966 tors. eta vs tors. theta energy: -22.403 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: 3, replica: 3 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -211.067093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.067093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.071314 (E_RNA) where: Base-Base interactions energy: -116.543 where: short stacking energy: -74.422 Base-Backbone interact. energy: -0.273 local terms energy: -94.255414 where: bonds (distance) C4'-P energy: -21.137 bonds (distance) P-C4' energy: -18.795 flat angles C4'-P-C4' energy: -20.688 flat angles P-C4'-P energy: -15.314 tors. eta vs tors. theta energy: -18.321 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: 451 Temperature: 1.050000 Total energy: -186.287578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.287578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.295279 (E_RNA) where: Base-Base interactions energy: -93.766 where: short stacking energy: -62.319 Base-Backbone interact. energy: -0.173 local terms energy: -92.356570 where: bonds (distance) C4'-P energy: -18.358 bonds (distance) P-C4' energy: -21.932 flat angles C4'-P-C4' energy: -21.716 flat angles P-C4'-P energy: -12.713 tors. eta vs tors. theta energy: -17.638 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: 10 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -184.305876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.305876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.431582 (E_RNA) where: Base-Base interactions energy: -108.218 where: short stacking energy: -64.511 Base-Backbone interact. energy: 0.255 local terms energy: -76.468399 where: bonds (distance) C4'-P energy: -17.158 bonds (distance) P-C4' energy: -16.297 flat angles C4'-P-C4' energy: -18.655 flat angles P-C4'-P energy: -12.424 tors. eta vs tors. theta energy: -11.934 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: 1 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -172.259709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.259709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.290499 (E_RNA) where: Base-Base interactions energy: -100.274 where: short stacking energy: -60.664 Base-Backbone interact. energy: 0.612 local terms energy: -72.628369 where: bonds (distance) C4'-P energy: -16.986 bonds (distance) P-C4' energy: -16.038 flat angles C4'-P-C4' energy: -17.568 flat angles P-C4'-P energy: -9.810 tors. eta vs tors. theta energy: -12.226 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: 7, replica: 7 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -165.774518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.774518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.809264 (E_RNA) where: Base-Base interactions energy: -87.966 where: short stacking energy: -49.315 Base-Backbone interact. energy: -0.126 local terms energy: -77.717446 where: bonds (distance) C4'-P energy: -16.326 bonds (distance) P-C4' energy: -20.833 flat angles C4'-P-C4' energy: -22.343 flat angles P-C4'-P energy: -11.068 tors. eta vs tors. theta energy: -7.146 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: 2 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -146.168313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.168313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.168313 (E_RNA) where: Base-Base interactions energy: -77.025 where: short stacking energy: -48.252 Base-Backbone interact. energy: -0.132 local terms energy: -69.012217 where: bonds (distance) C4'-P energy: -22.213 bonds (distance) P-C4' energy: -21.683 flat angles C4'-P-C4' energy: -11.302 flat angles P-C4'-P energy: -9.894 tors. eta vs tors. theta energy: -3.920 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: 9, replica: 9 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -149.086461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.086461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.086461 (E_RNA) where: Base-Base interactions energy: -79.549 where: short stacking energy: -48.738 Base-Backbone interact. energy: 0.207 local terms energy: -69.744374 where: bonds (distance) C4'-P energy: -21.712 bonds (distance) P-C4' energy: -18.475 flat angles C4'-P-C4' energy: -11.928 flat angles P-C4'-P energy: -11.154 tors. eta vs tors. theta energy: -6.475 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: 10, replica: 8 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -134.403105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.403105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.403105 (E_RNA) where: Base-Base interactions energy: -66.997 where: short stacking energy: -41.950 Base-Backbone interact. energy: -0.347 local terms energy: -67.059714 where: bonds (distance) C4'-P energy: -17.841 bonds (distance) P-C4' energy: -19.197 flat angles C4'-P-C4' energy: -17.258 flat angles P-C4'-P energy: -8.562 tors. eta vs tors. theta energy: -4.202 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: 5 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -240.605214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.605214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.615138 (E_RNA) where: Base-Base interactions energy: -139.515 where: short stacking energy: -92.297 Base-Backbone interact. energy: 1.220 local terms energy: -102.319830 where: bonds (distance) C4'-P energy: -17.560 bonds (distance) P-C4' energy: -23.467 flat angles C4'-P-C4' energy: -24.096 flat angles P-C4'-P energy: -15.355 tors. eta vs tors. theta energy: -21.840 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: 452 Temperature: 0.950000 Total energy: -211.321616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.321616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.321616 (E_RNA) where: Base-Base interactions energy: -117.445 where: short stacking energy: -73.907 Base-Backbone interact. energy: -0.026 local terms energy: -93.850768 where: bonds (distance) C4'-P energy: -15.348 bonds (distance) P-C4' energy: -22.997 flat angles C4'-P-C4' energy: -20.821 flat angles P-C4'-P energy: -14.672 tors. eta vs tors. theta energy: -20.013 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: 3, replica: 3 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -200.555921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.555921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.598454 (E_RNA) where: Base-Base interactions energy: -110.706 where: short stacking energy: -69.083 Base-Backbone interact. energy: 0.626 local terms energy: -90.518172 where: bonds (distance) C4'-P energy: -17.198 bonds (distance) P-C4' energy: -18.356 flat angles C4'-P-C4' energy: -22.179 flat angles P-C4'-P energy: -15.790 tors. eta vs tors. theta energy: -16.995 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: 6 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -195.243350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.243350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.305619 (E_RNA) where: Base-Base interactions energy: -104.095 where: short stacking energy: -68.221 Base-Backbone interact. energy: -0.681 local terms energy: -90.529406 where: bonds (distance) C4'-P energy: -17.249 bonds (distance) P-C4' energy: -23.596 flat angles C4'-P-C4' energy: -21.494 flat angles P-C4'-P energy: -9.846 tors. eta vs tors. theta energy: -18.344 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: 1 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -167.978032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.978032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.024155 (E_RNA) where: Base-Base interactions energy: -94.665 where: short stacking energy: -64.022 Base-Backbone interact. energy: -0.006 local terms energy: -73.352423 where: bonds (distance) C4'-P energy: -15.204 bonds (distance) P-C4' energy: -16.541 flat angles C4'-P-C4' energy: -17.116 flat angles P-C4'-P energy: -15.121 tors. eta vs tors. theta energy: -9.369 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: 10 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -145.515468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.515468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.515468 (E_RNA) where: Base-Base interactions energy: -72.438 where: short stacking energy: -43.597 Base-Backbone interact. energy: 0.303 local terms energy: -73.381269 where: bonds (distance) C4'-P energy: -20.890 bonds (distance) P-C4' energy: -17.293 flat angles C4'-P-C4' energy: -15.770 flat angles P-C4'-P energy: -11.648 tors. eta vs tors. theta energy: -7.780 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: 2 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -168.777044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.777044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.777044 (E_RNA) where: Base-Base interactions energy: -98.135 where: short stacking energy: -59.613 Base-Backbone interact. energy: 0.321 local terms energy: -70.963181 where: bonds (distance) C4'-P energy: -14.550 bonds (distance) P-C4' energy: -18.808 flat angles C4'-P-C4' energy: -20.070 flat angles P-C4'-P energy: -2.502 tors. eta vs tors. theta energy: -15.034 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: 7 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -163.509299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.509299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.603579 (E_RNA) where: Base-Base interactions energy: -86.119 where: short stacking energy: -41.849 Base-Backbone interact. energy: -0.165 local terms energy: -77.320195 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -18.717 flat angles C4'-P-C4' energy: -21.807 flat angles P-C4'-P energy: -11.030 tors. eta vs tors. theta energy: -5.245 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: 8 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -141.890391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.890391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.890391 (E_RNA) where: Base-Base interactions energy: -74.043 where: short stacking energy: -42.578 Base-Backbone interact. energy: -0.027 local terms energy: -67.819536 where: bonds (distance) C4'-P energy: -16.774 bonds (distance) P-C4' energy: -16.495 flat angles C4'-P-C4' energy: -17.131 flat angles P-C4'-P energy: -9.597 tors. eta vs tors. theta energy: -7.823 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: 9 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -147.780071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.780071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.003861 (E_RNA) where: Base-Base interactions energy: -74.016 where: short stacking energy: -42.034 Base-Backbone interact. energy: -1.017 local terms energy: -72.971016 where: bonds (distance) C4'-P energy: -13.624 bonds (distance) P-C4' energy: -17.708 flat angles C4'-P-C4' energy: -22.426 flat angles P-C4'-P energy: -12.436 tors. eta vs tors. theta energy: -6.777 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: 1, replica: 5 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -244.671686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.671686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.712790 (E_RNA) where: Base-Base interactions energy: -136.592 where: short stacking energy: -96.921 Base-Backbone interact. energy: 0.181 local terms energy: -108.301915 where: bonds (distance) C4'-P energy: -19.559 bonds (distance) P-C4' energy: -24.012 flat angles C4'-P-C4' energy: -22.152 flat angles P-C4'-P energy: -13.886 tors. eta vs tors. theta energy: -28.693 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: 3 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -220.378426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.378426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.378426 (E_RNA) where: Base-Base interactions energy: -119.803 where: short stacking energy: -72.437 Base-Backbone interact. energy: 1.799 local terms energy: -102.374352 where: bonds (distance) C4'-P energy: -21.024 bonds (distance) P-C4' energy: -23.675 flat angles C4'-P-C4' energy: -23.637 flat angles P-C4'-P energy: -14.539 tors. eta vs tors. theta energy: -19.499 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: 3, replica: 4 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -226.382611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.382611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.382713 (E_RNA) where: Base-Base interactions energy: -125.995 where: short stacking energy: -79.908 Base-Backbone interact. energy: -0.006 local terms energy: -100.381807 where: bonds (distance) C4'-P energy: -15.046 bonds (distance) P-C4' energy: -21.278 flat angles C4'-P-C4' energy: -26.064 flat angles P-C4'-P energy: -13.691 tors. eta vs tors. theta energy: -24.302 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: 4, replica: 6 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -206.326519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.326519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.355357 (E_RNA) where: Base-Base interactions energy: -113.208 where: short stacking energy: -76.954 Base-Backbone interact. energy: -0.077 local terms energy: -93.070266 where: bonds (distance) C4'-P energy: -16.852 bonds (distance) P-C4' energy: -20.089 flat angles C4'-P-C4' energy: -21.431 flat angles P-C4'-P energy: -13.711 tors. eta vs tors. theta energy: -20.988 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: 1 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -170.603242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.603242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.736113 (E_RNA) where: Base-Base interactions energy: -82.500 where: short stacking energy: -59.451 Base-Backbone interact. energy: -1.086 local terms energy: -87.150848 where: bonds (distance) C4'-P energy: -19.753 bonds (distance) P-C4' energy: -23.486 flat angles C4'-P-C4' energy: -14.856 flat angles P-C4'-P energy: -16.136 tors. eta vs tors. theta energy: -12.919 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: 6, replica: 2 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -190.993708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.993708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.043912 (E_RNA) where: Base-Base interactions energy: -93.495 where: short stacking energy: -65.915 Base-Backbone interact. energy: -0.080 local terms energy: -97.469020 where: bonds (distance) C4'-P energy: -17.275 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -23.545 flat angles P-C4'-P energy: -14.846 tors. eta vs tors. theta energy: -18.522 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: 10 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -152.673657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.673657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.697382 (E_RNA) where: Base-Base interactions energy: -71.679 where: short stacking energy: -51.867 Base-Backbone interact. energy: -0.104 local terms energy: -80.914422 where: bonds (distance) C4'-P energy: -14.890 bonds (distance) P-C4' energy: -22.749 flat angles C4'-P-C4' energy: -17.252 flat angles P-C4'-P energy: -15.937 tors. eta vs tors. theta energy: -10.086 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: 8 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -153.209473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.209473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.209837 (E_RNA) where: Base-Base interactions energy: -79.887 where: short stacking energy: -45.192 Base-Backbone interact. energy: 1.413 local terms energy: -74.735042 where: bonds (distance) C4'-P energy: -17.125 bonds (distance) P-C4' energy: -20.988 flat angles C4'-P-C4' energy: -16.545 flat angles P-C4'-P energy: -6.768 tors. eta vs tors. theta energy: -13.309 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: 9, replica: 7 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -137.460223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.460223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.977250 (E_RNA) where: Base-Base interactions energy: -70.055 where: short stacking energy: -31.793 Base-Backbone interact. energy: -0.366 local terms energy: -67.556298 where: bonds (distance) C4'-P energy: -15.586 bonds (distance) P-C4' energy: -21.047 flat angles C4'-P-C4' energy: -16.260 flat angles P-C4'-P energy: -15.317 tors. eta vs tors. theta energy: 0.654 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -159.424760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.424760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.424760 (E_RNA) where: Base-Base interactions energy: -82.486 where: short stacking energy: -43.054 Base-Backbone interact. energy: -0.187 local terms energy: -76.751889 where: bonds (distance) C4'-P energy: -22.636 bonds (distance) P-C4' energy: -17.247 flat angles C4'-P-C4' energy: -19.638 flat angles P-C4'-P energy: -7.796 tors. eta vs tors. theta energy: -9.435 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: 1, replica: 3 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -251.825654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.825654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.825654 (E_RNA) where: Base-Base interactions energy: -140.802 where: short stacking energy: -95.545 Base-Backbone interact. energy: 0.295 local terms energy: -111.318828 where: bonds (distance) C4'-P energy: -21.014 bonds (distance) P-C4' energy: -21.538 flat angles C4'-P-C4' energy: -22.209 flat angles P-C4'-P energy: -17.211 tors. eta vs tors. theta energy: -29.347 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: 2, replica: 5 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -215.694868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.694868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.697516 (E_RNA) where: Base-Base interactions energy: -130.669 where: short stacking energy: -83.066 Base-Backbone interact. energy: 0.263 local terms energy: -85.291423 where: bonds (distance) C4'-P energy: -16.866 bonds (distance) P-C4' energy: -18.853 flat angles C4'-P-C4' energy: -20.152 flat angles P-C4'-P energy: -11.915 tors. eta vs tors. theta energy: -17.505 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: 4 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -230.048627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.048627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.063803 (E_RNA) where: Base-Base interactions energy: -126.663 where: short stacking energy: -89.860 Base-Backbone interact. energy: -0.005 local terms energy: -103.395700 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -21.058 flat angles C4'-P-C4' energy: -19.299 flat angles P-C4'-P energy: -15.553 tors. eta vs tors. theta energy: -25.396 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: 454 Temperature: 1.050000 Total energy: -196.812189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.812189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.926255 (E_RNA) where: Base-Base interactions energy: -111.630 where: short stacking energy: -68.788 Base-Backbone interact. energy: -0.109 local terms energy: -85.187475 where: bonds (distance) C4'-P energy: -18.068 bonds (distance) P-C4' energy: -19.832 flat angles C4'-P-C4' energy: -19.015 flat angles P-C4'-P energy: -11.942 tors. eta vs tors. theta energy: -16.330 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: 454 Temperature: 1.100000 Total energy: -190.513099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.513099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.536884 (E_RNA) where: Base-Base interactions energy: -101.303 where: short stacking energy: -65.945 Base-Backbone interact. energy: -0.045 local terms energy: -89.188733 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -16.589 flat angles C4'-P-C4' energy: -20.437 flat angles P-C4'-P energy: -15.406 tors. eta vs tors. theta energy: -14.197 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: 454 Temperature: 1.150000 Total energy: -166.916496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.916496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.027313 (E_RNA) where: Base-Base interactions energy: -87.542 where: short stacking energy: -65.108 Base-Backbone interact. energy: -0.093 local terms energy: -79.392412 where: bonds (distance) C4'-P energy: -20.045 bonds (distance) P-C4' energy: -22.411 flat angles C4'-P-C4' energy: -10.102 flat angles P-C4'-P energy: -9.140 tors. eta vs tors. theta energy: -17.695 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: 7, replica: 8 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -182.574061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.574061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.577852 (E_RNA) where: Base-Base interactions energy: -87.762 where: short stacking energy: -45.278 Base-Backbone interact. energy: -0.126 local terms energy: -94.690216 where: bonds (distance) C4'-P energy: -23.373 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -22.490 flat angles P-C4'-P energy: -15.883 tors. eta vs tors. theta energy: -10.192 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: 10 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -172.201544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.201544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.201544 (E_RNA) where: Base-Base interactions energy: -98.455 where: short stacking energy: -51.626 Base-Backbone interact. energy: -0.249 local terms energy: -73.496910 where: bonds (distance) C4'-P energy: -17.020 bonds (distance) P-C4' energy: -17.855 flat angles C4'-P-C4' energy: -16.778 flat angles P-C4'-P energy: -8.320 tors. eta vs tors. theta energy: -13.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -140.045729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.045729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.049427 (E_RNA) where: Base-Base interactions energy: -74.643 where: short stacking energy: -44.839 Base-Backbone interact. energy: -0.415 local terms energy: -64.991983 where: bonds (distance) C4'-P energy: -13.635 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -17.125 flat angles P-C4'-P energy: -3.917 tors. eta vs tors. theta energy: -7.473 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: 7 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -155.376683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.376683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.376683 (E_RNA) where: Base-Base interactions energy: -79.575 where: short stacking energy: -44.319 Base-Backbone interact. energy: -0.240 local terms energy: -75.562521 where: bonds (distance) C4'-P energy: -13.718 bonds (distance) P-C4' energy: -22.116 flat angles C4'-P-C4' energy: -19.479 flat angles P-C4'-P energy: -12.982 tors. eta vs tors. theta energy: -7.268 Dist. restrs. and SS energy: -0.000 (S_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: 455 Temperature: 0.900000 Total energy: -226.489955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.489955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.489955 (E_RNA) where: Base-Base interactions energy: -126.592 where: short stacking energy: -83.891 Base-Backbone interact. energy: -0.012 local terms energy: -99.885950 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -21.018 flat angles C4'-P-C4' energy: -22.244 flat angles P-C4'-P energy: -14.708 tors. eta vs tors. theta energy: -19.681 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: 2, replica: 4 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -224.911937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.911937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.914388 (E_RNA) where: Base-Base interactions energy: -120.150 where: short stacking energy: -81.451 Base-Backbone interact. energy: 0.332 local terms energy: -105.096458 where: bonds (distance) C4'-P energy: -23.401 bonds (distance) P-C4' energy: -19.319 flat angles C4'-P-C4' energy: -21.063 flat angles P-C4'-P energy: -16.114 tors. eta vs tors. theta energy: -25.200 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: 455 Temperature: 1.000000 Total energy: -220.621976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.621976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.621976 (E_RNA) where: Base-Base interactions energy: -115.393 where: short stacking energy: -70.880 Base-Backbone interact. energy: -0.104 local terms energy: -105.125164 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -25.672 flat angles C4'-P-C4' energy: -20.124 flat angles P-C4'-P energy: -17.735 tors. eta vs tors. theta energy: -18.280 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: 4, replica: 6 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -192.547634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.547634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.646175 (E_RNA) where: Base-Base interactions energy: -101.308 where: short stacking energy: -60.212 Base-Backbone interact. energy: -0.770 local terms energy: -90.568318 where: bonds (distance) C4'-P energy: -21.505 bonds (distance) P-C4' energy: -19.581 flat angles C4'-P-C4' energy: -22.049 flat angles P-C4'-P energy: -12.663 tors. eta vs tors. theta energy: -14.771 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: 2 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -187.926386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.926386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.926386 (E_RNA) where: Base-Base interactions energy: -93.468 where: short stacking energy: -53.072 Base-Backbone interact. energy: 0.857 local terms energy: -95.315320 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -23.665 flat angles P-C4'-P energy: -13.698 tors. eta vs tors. theta energy: -14.848 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: 6, replica: 8 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -177.170765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.170765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.235879 (E_RNA) where: Base-Base interactions energy: -100.429 where: short stacking energy: -61.963 Base-Backbone interact. energy: -0.072 local terms energy: -76.735676 where: bonds (distance) C4'-P energy: -13.078 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -16.739 flat angles P-C4'-P energy: -13.633 tors. eta vs tors. theta energy: -10.183 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: 1 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -161.141219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.141219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.151110 (E_RNA) where: Base-Base interactions energy: -85.372 where: short stacking energy: -42.226 Base-Backbone interact. energy: -0.245 local terms energy: -75.534739 where: bonds (distance) C4'-P energy: -19.424 bonds (distance) P-C4' energy: -20.126 flat angles C4'-P-C4' energy: -15.433 flat angles P-C4'-P energy: -11.538 tors. eta vs tors. theta energy: -9.014 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: 455 Temperature: 1.250000 Total energy: -144.199148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.199148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.457454 (E_RNA) where: Base-Base interactions energy: -67.041 where: short stacking energy: -38.813 Base-Backbone interact. energy: -0.073 local terms energy: -77.343231 where: bonds (distance) C4'-P energy: -20.785 bonds (distance) P-C4' energy: -18.540 flat angles C4'-P-C4' energy: -21.253 flat angles P-C4'-P energy: -9.325 tors. eta vs tors. theta energy: -7.440 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: 9, replica: 10 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -141.897831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.897831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.905364 (E_RNA) where: Base-Base interactions energy: -74.104 where: short stacking energy: -45.956 Base-Backbone interact. energy: -0.334 local terms energy: -67.467313 where: bonds (distance) C4'-P energy: -15.372 bonds (distance) P-C4' energy: -13.986 flat angles C4'-P-C4' energy: -15.925 flat angles P-C4'-P energy: -13.251 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: 10, replica: 7 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -135.224043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.224043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.224043 (E_RNA) where: Base-Base interactions energy: -79.019 where: short stacking energy: -50.553 Base-Backbone interact. energy: -0.456 local terms energy: -55.749102 where: bonds (distance) C4'-P energy: -16.674 bonds (distance) P-C4' energy: -14.003 flat angles C4'-P-C4' energy: -12.756 flat angles P-C4'-P energy: -0.228 tors. eta vs tors. theta energy: -12.087 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: 1, replica: 4 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -226.013456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.013456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.013456 (E_RNA) where: Base-Base interactions energy: -126.581 where: short stacking energy: -87.733 Base-Backbone interact. energy: -0.133 local terms energy: -99.298855 where: bonds (distance) C4'-P energy: -15.635 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -21.100 flat angles P-C4'-P energy: -16.887 tors. eta vs tors. theta energy: -22.725 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: 2, replica: 3 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -220.716740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.716740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.757391 (E_RNA) where: Base-Base interactions energy: -122.842 where: short stacking energy: -77.225 Base-Backbone interact. energy: -0.219 local terms energy: -97.696223 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -20.795 flat angles C4'-P-C4' energy: -20.435 flat angles P-C4'-P energy: -16.514 tors. eta vs tors. theta energy: -17.589 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: 456 Temperature: 1.000000 Total energy: -218.977081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.977081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.002194 (E_RNA) where: Base-Base interactions energy: -121.535 where: short stacking energy: -81.324 Base-Backbone interact. energy: -0.100 local terms energy: -97.367267 where: bonds (distance) C4'-P energy: -22.337 bonds (distance) P-C4' energy: -16.210 flat angles C4'-P-C4' energy: -23.440 flat angles P-C4'-P energy: -10.829 tors. eta vs tors. theta energy: -24.551 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: 456 Temperature: 1.050000 Total energy: -208.497851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.497851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.526688 (E_RNA) where: Base-Base interactions energy: -112.844 where: short stacking energy: -69.285 Base-Backbone interact. energy: 0.332 local terms energy: -96.014735 where: bonds (distance) C4'-P energy: -19.199 bonds (distance) P-C4' energy: -22.314 flat angles C4'-P-C4' energy: -21.471 flat angles P-C4'-P energy: -15.461 tors. eta vs tors. theta energy: -17.570 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: 5, replica: 2 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -197.764751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.764751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.764751 (E_RNA) where: Base-Base interactions energy: -115.415 where: short stacking energy: -74.263 Base-Backbone interact. energy: -0.117 local terms energy: -82.232753 where: bonds (distance) C4'-P energy: -15.308 bonds (distance) P-C4' energy: -16.524 flat angles C4'-P-C4' energy: -19.480 flat angles P-C4'-P energy: -14.627 tors. eta vs tors. theta energy: -16.293 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: 6, replica: 8 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -156.648025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.648025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.648025 (E_RNA) where: Base-Base interactions energy: -77.542 where: short stacking energy: -49.290 Base-Backbone interact. energy: -0.549 local terms energy: -78.556204 where: bonds (distance) C4'-P energy: -17.449 bonds (distance) P-C4' energy: -20.647 flat angles C4'-P-C4' energy: -21.373 flat angles P-C4'-P energy: -16.320 tors. eta vs tors. theta energy: -2.767 Dist. restrs. and SS energy: -0.000 (S_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: 456 Temperature: 1.200000 Total energy: -159.908649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.908649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.922060 (E_RNA) where: Base-Base interactions energy: -84.281 where: short stacking energy: -50.673 Base-Backbone interact. energy: -0.154 local terms energy: -75.487042 where: bonds (distance) C4'-P energy: -17.259 bonds (distance) P-C4' energy: -18.461 flat angles C4'-P-C4' energy: -19.453 flat angles P-C4'-P energy: -10.610 tors. eta vs tors. theta energy: -9.705 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: 456 Temperature: 1.250000 Total energy: -151.104185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.104185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.110019 (E_RNA) where: Base-Base interactions energy: -71.512 where: short stacking energy: -49.404 Base-Backbone interact. energy: -0.122 local terms energy: -79.475571 where: bonds (distance) C4'-P energy: -19.018 bonds (distance) P-C4' energy: -21.405 flat angles C4'-P-C4' energy: -17.624 flat angles P-C4'-P energy: -14.072 tors. eta vs tors. theta energy: -7.356 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: 7 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -151.103116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.103116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.136787 (E_RNA) where: Base-Base interactions energy: -79.319 where: short stacking energy: -39.822 Base-Backbone interact. energy: -0.678 local terms energy: -71.139486 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -17.664 flat angles C4'-P-C4' energy: -16.286 flat angles P-C4'-P energy: -11.496 tors. eta vs tors. theta energy: -2.941 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: 456 Temperature: 1.350000 Total energy: -132.425133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.425133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.436441 (E_RNA) where: Base-Base interactions energy: -70.178 where: short stacking energy: -37.385 Base-Backbone interact. energy: -0.120 local terms energy: -62.138432 where: bonds (distance) C4'-P energy: -16.166 bonds (distance) P-C4' energy: -18.677 flat angles C4'-P-C4' energy: -12.895 flat angles P-C4'-P energy: -10.640 tors. eta vs tors. theta energy: -3.761 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: 4 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -232.705393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.705393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.715932 (E_RNA) where: Base-Base interactions energy: -127.851 where: short stacking energy: -83.706 Base-Backbone interact. energy: -0.007 local terms energy: -104.858023 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -21.962 flat angles P-C4'-P energy: -17.215 tors. eta vs tors. theta energy: -20.080 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: 3 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -221.162317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.162317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.170570 (E_RNA) where: Base-Base interactions energy: -128.234 where: short stacking energy: -79.497 Base-Backbone interact. energy: 0.204 local terms energy: -93.140609 where: bonds (distance) C4'-P energy: -19.200 bonds (distance) P-C4' energy: -20.511 flat angles C4'-P-C4' energy: -18.513 flat angles P-C4'-P energy: -12.524 tors. eta vs tors. theta energy: -22.393 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: 5 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -213.034874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.034874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.048515 (E_RNA) where: Base-Base interactions energy: -117.816 where: short stacking energy: -71.588 Base-Backbone interact. energy: -0.722 local terms energy: -94.510035 where: bonds (distance) C4'-P energy: -20.638 bonds (distance) P-C4' energy: -24.078 flat angles C4'-P-C4' energy: -21.090 flat angles P-C4'-P energy: -13.634 tors. eta vs tors. theta energy: -15.070 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: 6 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -212.179091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.179091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.179091 (E_RNA) where: Base-Base interactions energy: -127.899 where: short stacking energy: -84.330 Base-Backbone interact. energy: 0.961 local terms energy: -85.241462 where: bonds (distance) C4'-P energy: -20.652 bonds (distance) P-C4' energy: -14.190 flat angles C4'-P-C4' energy: -19.021 flat angles P-C4'-P energy: -11.161 tors. eta vs tors. theta energy: -20.218 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: 2 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -189.044179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.044179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.091221 (E_RNA) where: Base-Base interactions energy: -107.055 where: short stacking energy: -67.418 Base-Backbone interact. energy: -0.272 local terms energy: -81.764263 where: bonds (distance) C4'-P energy: -21.795 bonds (distance) P-C4' energy: -20.337 flat angles C4'-P-C4' energy: -19.740 flat angles P-C4'-P energy: -8.984 tors. eta vs tors. theta energy: -10.908 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: 1 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -163.672181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.672181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.672181 (E_RNA) where: Base-Base interactions energy: -89.635 where: short stacking energy: -58.030 Base-Backbone interact. energy: -0.179 local terms energy: -73.858309 where: bonds (distance) C4'-P energy: -20.769 bonds (distance) P-C4' energy: -13.813 flat angles C4'-P-C4' energy: -17.559 flat angles P-C4'-P energy: -13.428 tors. eta vs tors. theta energy: -8.289 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: 7, replica: 8 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -147.828329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.828329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.828329 (E_RNA) where: Base-Base interactions energy: -74.584 where: short stacking energy: -45.538 Base-Backbone interact. energy: -0.270 local terms energy: -72.974197 where: bonds (distance) C4'-P energy: -19.726 bonds (distance) P-C4' energy: -20.350 flat angles C4'-P-C4' energy: -17.351 flat angles P-C4'-P energy: -14.537 tors. eta vs tors. theta energy: -1.010 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: 8, replica: 7 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -141.309940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.309940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.460372 (E_RNA) where: Base-Base interactions energy: -70.842 where: short stacking energy: -41.917 Base-Backbone interact. energy: 0.368 local terms energy: -70.986530 where: bonds (distance) C4'-P energy: -21.644 bonds (distance) P-C4' energy: -20.100 flat angles C4'-P-C4' energy: -18.294 flat angles P-C4'-P energy: -10.021 tors. eta vs tors. theta energy: -0.928 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: 9, replica: 9 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -137.666722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.666722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.726285 (E_RNA) where: Base-Base interactions energy: -71.094 where: short stacking energy: -45.107 Base-Backbone interact. energy: -0.058 local terms energy: -66.573983 where: bonds (distance) C4'-P energy: -19.303 bonds (distance) P-C4' energy: -21.019 flat angles C4'-P-C4' energy: -16.657 flat angles P-C4'-P energy: -1.985 tors. eta vs tors. theta energy: -7.610 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: 457 Temperature: 1.350000 Total energy: -145.966394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.966394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.966394 (E_RNA) where: Base-Base interactions energy: -83.353 where: short stacking energy: -51.391 Base-Backbone interact. energy: -0.113 local terms energy: -62.499547 where: bonds (distance) C4'-P energy: -10.101 bonds (distance) P-C4' energy: -20.923 flat angles C4'-P-C4' energy: -14.748 flat angles P-C4'-P energy: -8.303 tors. eta vs tors. theta energy: -8.424 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: 1, replica: 3 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -227.556827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.556827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.624603 (E_RNA) where: Base-Base interactions energy: -123.556 where: short stacking energy: -84.527 Base-Backbone interact. energy: -0.032 local terms energy: -104.036149 where: bonds (distance) C4'-P energy: -22.014 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -20.057 flat angles P-C4'-P energy: -16.281 tors. eta vs tors. theta energy: -20.430 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: 458 Temperature: 0.950000 Total energy: -229.275638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.275638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.491510 (E_RNA) where: Base-Base interactions energy: -130.348 where: short stacking energy: -90.997 Base-Backbone interact. energy: -0.141 local terms energy: -99.002932 where: bonds (distance) C4'-P energy: -16.422 bonds (distance) P-C4' energy: -19.177 flat angles C4'-P-C4' energy: -23.934 flat angles P-C4'-P energy: -13.711 tors. eta vs tors. theta energy: -25.758 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: 6 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -233.299034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.299034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.299034 (E_RNA) where: Base-Base interactions energy: -131.428 where: short stacking energy: -87.727 Base-Backbone interact. energy: -0.150 local terms energy: -101.721415 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -21.166 flat angles P-C4'-P energy: -10.642 tors. eta vs tors. theta energy: -23.303 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: 4, replica: 5 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -205.029132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.029132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.032440 (E_RNA) where: Base-Base interactions energy: -117.618 where: short stacking energy: -76.705 Base-Backbone interact. energy: -0.071 local terms energy: -87.343391 where: bonds (distance) C4'-P energy: -17.163 bonds (distance) P-C4' energy: -21.487 flat angles C4'-P-C4' energy: -16.018 flat angles P-C4'-P energy: -15.779 tors. eta vs tors. theta energy: -16.897 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: 5, replica: 1 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -176.625585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.625585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.649579 (E_RNA) where: Base-Base interactions energy: -95.250 where: short stacking energy: -60.454 Base-Backbone interact. energy: -0.248 local terms energy: -81.151219 where: bonds (distance) C4'-P energy: -6.793 bonds (distance) P-C4' energy: -19.207 flat angles C4'-P-C4' energy: -20.810 flat angles P-C4'-P energy: -17.338 tors. eta vs tors. theta energy: -17.003 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: 2 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -169.303685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.303685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.310037 (E_RNA) where: Base-Base interactions energy: -97.046 where: short stacking energy: -55.148 Base-Backbone interact. energy: -0.087 local terms energy: -72.176799 where: bonds (distance) C4'-P energy: -12.652 bonds (distance) P-C4' energy: -21.266 flat angles C4'-P-C4' energy: -15.295 flat angles P-C4'-P energy: -11.211 tors. eta vs tors. theta energy: -11.753 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: 7 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -165.419474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.419474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.747766 (E_RNA) where: Base-Base interactions energy: -83.610 where: short stacking energy: -54.948 Base-Backbone interact. energy: -0.273 local terms energy: -81.864730 where: bonds (distance) C4'-P energy: -19.787 bonds (distance) P-C4' energy: -23.104 flat angles C4'-P-C4' energy: -20.683 flat angles P-C4'-P energy: -7.092 tors. eta vs tors. theta energy: -11.199 Dist. restrs. and SS energy: 0.328 (S_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: 458 Temperature: 1.250000 Total energy: -155.037443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.037443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.037443 (E_RNA) where: Base-Base interactions energy: -81.412 where: short stacking energy: -51.106 Base-Backbone interact. energy: -0.106 local terms energy: -73.519634 where: bonds (distance) C4'-P energy: -19.747 bonds (distance) P-C4' energy: -20.511 flat angles C4'-P-C4' energy: -15.671 flat angles P-C4'-P energy: -8.946 tors. eta vs tors. theta energy: -8.644 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: 9, replica: 10 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -155.512519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.512519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.569334 (E_RNA) where: Base-Base interactions energy: -83.957 where: short stacking energy: -46.652 Base-Backbone interact. energy: -0.065 local terms energy: -71.547518 where: bonds (distance) C4'-P energy: -13.495 bonds (distance) P-C4' energy: -20.883 flat angles C4'-P-C4' energy: -12.712 flat angles P-C4'-P energy: -15.129 tors. eta vs tors. theta energy: -9.328 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: 9 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -131.215494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.215494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.215494 (E_RNA) where: Base-Base interactions energy: -63.820 where: short stacking energy: -35.258 Base-Backbone interact. energy: -0.354 local terms energy: -67.041326 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -15.462 flat angles C4'-P-C4' energy: -20.773 flat angles P-C4'-P energy: -9.210 tors. eta vs tors. theta energy: -2.393 Dist. restrs. and SS energy: -0.000 (S_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: 459 Temperature: 0.900000 Total energy: -242.841131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.841131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.841131 (E_RNA) where: Base-Base interactions energy: -142.598 where: short stacking energy: -87.977 Base-Backbone interact. energy: -0.011 local terms energy: -100.232641 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -22.366 flat angles C4'-P-C4' energy: -22.639 flat angles P-C4'-P energy: -8.956 tors. eta vs tors. theta energy: -24.165 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: 2, replica: 4 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -224.093858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.093858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.093858 (E_RNA) where: Base-Base interactions energy: -117.926 where: short stacking energy: -80.994 Base-Backbone interact. energy: -0.001 local terms energy: -106.166871 where: bonds (distance) C4'-P energy: -19.175 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -22.762 flat angles P-C4'-P energy: -14.029 tors. eta vs tors. theta energy: -24.690 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: 6 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -210.018855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.018855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.021302 (E_RNA) where: Base-Base interactions energy: -119.068 where: short stacking energy: -67.706 Base-Backbone interact. energy: -0.106 local terms energy: -90.847179 where: bonds (distance) C4'-P energy: -19.775 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -19.640 flat angles P-C4'-P energy: -11.708 tors. eta vs tors. theta energy: -17.108 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: 459 Temperature: 1.050000 Total energy: -224.180825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.180825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.180825 (E_RNA) where: Base-Base interactions energy: -128.770 where: short stacking energy: -80.896 Base-Backbone interact. energy: -0.045 local terms energy: -95.366051 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -20.449 flat angles C4'-P-C4' energy: -20.055 flat angles P-C4'-P energy: -11.240 tors. eta vs tors. theta energy: -21.816 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -185.962455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.962455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.009189 (E_RNA) where: Base-Base interactions energy: -112.061 where: short stacking energy: -67.497 Base-Backbone interact. energy: 0.074 local terms energy: -74.021632 where: bonds (distance) C4'-P energy: -13.204 bonds (distance) P-C4' energy: -18.994 flat angles C4'-P-C4' energy: -13.189 flat angles P-C4'-P energy: -14.580 tors. eta vs tors. theta energy: -14.054 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: 7 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -171.417349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.417349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.450900 (E_RNA) where: Base-Base interactions energy: -99.576 where: short stacking energy: -66.428 Base-Backbone interact. energy: -0.118 local terms energy: -71.756427 where: bonds (distance) C4'-P energy: -11.334 bonds (distance) P-C4' energy: -15.078 flat angles C4'-P-C4' energy: -22.453 flat angles P-C4'-P energy: -8.394 tors. eta vs tors. theta energy: -14.497 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: 459 Temperature: 1.200000 Total energy: -169.207439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.207439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.334561 (E_RNA) where: Base-Base interactions energy: -90.614 where: short stacking energy: -64.248 Base-Backbone interact. energy: -0.045 local terms energy: -78.676199 where: bonds (distance) C4'-P energy: -15.958 bonds (distance) P-C4' energy: -18.541 flat angles C4'-P-C4' energy: -17.841 flat angles P-C4'-P energy: -8.171 tors. eta vs tors. theta energy: -18.165 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: 10 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -162.293476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.293476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.293476 (E_RNA) where: Base-Base interactions energy: -79.383 where: short stacking energy: -51.527 Base-Backbone interact. energy: -0.175 local terms energy: -82.735471 where: bonds (distance) C4'-P energy: -13.901 bonds (distance) P-C4' energy: -20.650 flat angles C4'-P-C4' energy: -23.780 flat angles P-C4'-P energy: -14.142 tors. eta vs tors. theta energy: -10.262 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: 9, replica: 8 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -153.779985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.779985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.898756 (E_RNA) where: Base-Base interactions energy: -77.641 where: short stacking energy: -44.974 Base-Backbone interact. energy: -0.272 local terms energy: -75.985725 where: bonds (distance) C4'-P energy: -16.537 bonds (distance) P-C4' energy: -20.170 flat angles C4'-P-C4' energy: -22.754 flat angles P-C4'-P energy: -10.912 tors. eta vs tors. theta energy: -5.612 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: 9 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -134.507730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.507730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.537667 (E_RNA) where: Base-Base interactions energy: -67.893 where: short stacking energy: -40.941 Base-Backbone interact. energy: -0.608 local terms energy: -66.036098 where: bonds (distance) C4'-P energy: -14.542 bonds (distance) P-C4' energy: -19.648 flat angles C4'-P-C4' energy: -11.243 flat angles P-C4'-P energy: -13.000 tors. eta vs tors. theta energy: -7.604 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: 3 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -232.364744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.364744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.364744 (E_RNA) where: Base-Base interactions energy: -130.451 where: short stacking energy: -76.787 Base-Backbone interact. energy: 1.530 local terms energy: -103.443568 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -23.392 flat angles P-C4'-P energy: -20.493 tors. eta vs tors. theta energy: -18.119 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: 2, replica: 4 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -224.819378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.819378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.937756 (E_RNA) where: Base-Base interactions energy: -124.523 where: short stacking energy: -86.181 Base-Backbone interact. energy: -0.001 local terms energy: -100.413911 where: bonds (distance) C4'-P energy: -22.178 bonds (distance) P-C4' energy: -23.266 flat angles C4'-P-C4' energy: -23.287 flat angles P-C4'-P energy: -14.004 tors. eta vs tors. theta energy: -17.678 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: 3, replica: 1 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -218.251682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.251682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.251682 (E_RNA) where: Base-Base interactions energy: -126.801 where: short stacking energy: -71.612 Base-Backbone interact. energy: -0.119 local terms energy: -91.331704 where: bonds (distance) C4'-P energy: -20.338 bonds (distance) P-C4' energy: -22.155 flat angles C4'-P-C4' energy: -19.644 flat angles P-C4'-P energy: -14.692 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: 4, replica: 6 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -181.513181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.513181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.513181 (E_RNA) where: Base-Base interactions energy: -99.646 where: short stacking energy: -64.294 Base-Backbone interact. energy: -0.236 local terms energy: -81.631747 where: bonds (distance) C4'-P energy: -17.568 bonds (distance) P-C4' energy: -23.955 flat angles C4'-P-C4' energy: -18.201 flat angles P-C4'-P energy: -10.104 tors. eta vs tors. theta energy: -11.803 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: 5 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -179.468632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.468632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.498715 (E_RNA) where: Base-Base interactions energy: -92.501 where: short stacking energy: -51.605 Base-Backbone interact. energy: -0.110 local terms energy: -86.888355 where: bonds (distance) C4'-P energy: -18.597 bonds (distance) P-C4' energy: -15.829 flat angles C4'-P-C4' energy: -24.359 flat angles P-C4'-P energy: -15.508 tors. eta vs tors. theta energy: -12.595 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: 7 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -176.185953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.185953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.291578 (E_RNA) where: Base-Base interactions energy: -96.896 where: short stacking energy: -54.817 Base-Backbone interact. energy: -0.028 local terms energy: -79.367455 where: bonds (distance) C4'-P energy: -17.570 bonds (distance) P-C4' energy: -18.054 flat angles C4'-P-C4' energy: -18.066 flat angles P-C4'-P energy: -7.694 tors. eta vs tors. theta energy: -17.984 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: 10 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -178.350388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.350388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.350388 (E_RNA) where: Base-Base interactions energy: -93.140 where: short stacking energy: -59.876 Base-Backbone interact. energy: -0.214 local terms energy: -84.996404 where: bonds (distance) C4'-P energy: -20.251 bonds (distance) P-C4' energy: -21.309 flat angles C4'-P-C4' energy: -19.959 flat angles P-C4'-P energy: -10.013 tors. eta vs tors. theta energy: -13.464 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: 8, replica: 2 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -162.287532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.287532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.334998 (E_RNA) where: Base-Base interactions energy: -93.800 where: short stacking energy: -60.857 Base-Backbone interact. energy: 0.242 local terms energy: -68.777334 where: bonds (distance) C4'-P energy: -17.796 bonds (distance) P-C4' energy: -19.788 flat angles C4'-P-C4' energy: -11.837 flat angles P-C4'-P energy: -8.278 tors. eta vs tors. theta energy: -11.079 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: 460 Temperature: 1.300000 Total energy: -152.347210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.347210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.347210 (E_RNA) where: Base-Base interactions energy: -76.722 where: short stacking energy: -52.028 Base-Backbone interact. energy: -0.320 local terms energy: -75.304736 where: bonds (distance) C4'-P energy: -18.501 bonds (distance) P-C4' energy: -15.537 flat angles C4'-P-C4' energy: -20.626 flat angles P-C4'-P energy: -13.147 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: 10, replica: 8 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -123.765438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.765438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.816681 (E_RNA) where: Base-Base interactions energy: -67.800 where: short stacking energy: -40.098 Base-Backbone interact. energy: 0.123 local terms energy: -56.139514 where: bonds (distance) C4'-P energy: -15.155 bonds (distance) P-C4' energy: -15.984 flat angles C4'-P-C4' energy: -20.232 flat angles P-C4'-P energy: -3.043 tors. eta vs tors. theta energy: -1.725 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: 461 Temperature: 0.900000 Total energy: -235.468647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.468647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.490231 (E_RNA) where: Base-Base interactions energy: -127.472 where: short stacking energy: -78.229 Base-Backbone interact. energy: -0.041 local terms energy: -107.977181 where: bonds (distance) C4'-P energy: -20.885 bonds (distance) P-C4' energy: -22.699 flat angles C4'-P-C4' energy: -21.851 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: -23.770 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: 1 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -236.725292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.725292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.725292 (E_RNA) where: Base-Base interactions energy: -131.931 where: short stacking energy: -86.528 Base-Backbone interact. energy: 0.437 local terms energy: -105.231019 where: bonds (distance) C4'-P energy: -22.005 bonds (distance) P-C4' energy: -21.156 flat angles C4'-P-C4' energy: -21.791 flat angles P-C4'-P energy: -16.068 tors. eta vs tors. theta energy: -24.211 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: 3, replica: 4 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -198.647792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.647792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.647792 (E_RNA) where: Base-Base interactions energy: -112.518 where: short stacking energy: -64.568 Base-Backbone interact. energy: -0.171 local terms energy: -85.958950 where: bonds (distance) C4'-P energy: -18.922 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -18.629 flat angles P-C4'-P energy: -12.520 tors. eta vs tors. theta energy: -13.684 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: 4, replica: 6 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -192.590327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.590327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.590327 (E_RNA) where: Base-Base interactions energy: -103.374 where: short stacking energy: -66.278 Base-Backbone interact. energy: -0.353 local terms energy: -88.863231 where: bonds (distance) C4'-P energy: -20.170 bonds (distance) P-C4' energy: -18.505 flat angles C4'-P-C4' energy: -18.817 flat angles P-C4'-P energy: -14.047 tors. eta vs tors. theta energy: -17.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -189.405218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.405218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.419796 (E_RNA) where: Base-Base interactions energy: -96.268 where: short stacking energy: -55.605 Base-Backbone interact. energy: 0.422 local terms energy: -93.574519 where: bonds (distance) C4'-P energy: -23.340 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -18.816 flat angles P-C4'-P energy: -12.215 tors. eta vs tors. theta energy: -19.659 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: 10 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -180.279544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.279544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.279544 (E_RNA) where: Base-Base interactions energy: -92.125 where: short stacking energy: -50.001 Base-Backbone interact. energy: -0.324 local terms energy: -87.831276 where: bonds (distance) C4'-P energy: -19.482 bonds (distance) P-C4' energy: -22.386 flat angles C4'-P-C4' energy: -20.939 flat angles P-C4'-P energy: -15.821 tors. eta vs tors. theta energy: -9.203 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: 7, replica: 7 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -179.292884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.292884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.331179 (E_RNA) where: Base-Base interactions energy: -96.740 where: short stacking energy: -58.827 Base-Backbone interact. energy: -0.105 local terms energy: -82.485829 where: bonds (distance) C4'-P energy: -19.252 bonds (distance) P-C4' energy: -20.316 flat angles C4'-P-C4' energy: -21.546 flat angles P-C4'-P energy: -10.785 tors. eta vs tors. theta energy: -10.588 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: 9 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -164.313444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.313444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.525686 (E_RNA) where: Base-Base interactions energy: -92.141 where: short stacking energy: -65.297 Base-Backbone interact. energy: -0.035 local terms energy: -72.349491 where: bonds (distance) C4'-P energy: -17.113 bonds (distance) P-C4' energy: -14.101 flat angles C4'-P-C4' energy: -22.157 flat angles P-C4'-P energy: -7.756 tors. eta vs tors. theta energy: -11.223 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: 9, replica: 2 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -154.235613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.235613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.252290 (E_RNA) where: Base-Base interactions energy: -77.561 where: short stacking energy: -48.638 Base-Backbone interact. energy: -0.308 local terms energy: -76.383845 where: bonds (distance) C4'-P energy: -16.124 bonds (distance) P-C4' energy: -15.838 flat angles C4'-P-C4' energy: -20.709 flat angles P-C4'-P energy: -6.937 tors. eta vs tors. theta energy: -16.776 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: 461 Temperature: 1.350000 Total energy: -130.403357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.403357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.487435 (E_RNA) where: Base-Base interactions energy: -71.126 where: short stacking energy: -40.725 Base-Backbone interact. energy: 0.672 local terms energy: -60.033413 where: bonds (distance) C4'-P energy: -20.039 bonds (distance) P-C4' energy: -23.355 flat angles C4'-P-C4' energy: -9.725 flat angles P-C4'-P energy: -3.124 tors. eta vs tors. theta energy: -3.790 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: 3 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -222.778658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.778658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.804792 (E_RNA) where: Base-Base interactions energy: -120.614 where: short stacking energy: -82.499 Base-Backbone interact. energy: -0.023 local terms energy: -102.167208 where: bonds (distance) C4'-P energy: -16.643 bonds (distance) P-C4' energy: -20.948 flat angles C4'-P-C4' energy: -24.411 flat angles P-C4'-P energy: -12.964 tors. eta vs tors. theta energy: -27.200 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: 1 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -209.804069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.804069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.804069 (E_RNA) where: Base-Base interactions energy: -113.620 where: short stacking energy: -72.383 Base-Backbone interact. energy: -0.013 local terms energy: -96.170445 where: bonds (distance) C4'-P energy: -19.878 bonds (distance) P-C4' energy: -24.808 flat angles C4'-P-C4' energy: -19.530 flat angles P-C4'-P energy: -10.764 tors. eta vs tors. theta energy: -21.191 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: 3, replica: 6 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -213.591444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.591444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.591444 (E_RNA) where: Base-Base interactions energy: -114.661 where: short stacking energy: -73.348 Base-Backbone interact. energy: 0.395 local terms energy: -99.324876 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -17.473 flat angles P-C4'-P energy: -14.165 tors. eta vs tors. theta energy: -21.147 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: 4, replica: 4 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -194.963327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.963327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.969852 (E_RNA) where: Base-Base interactions energy: -112.737 where: short stacking energy: -66.633 Base-Backbone interact. energy: -0.158 local terms energy: -82.074476 where: bonds (distance) C4'-P energy: -19.641 bonds (distance) P-C4' energy: -17.260 flat angles C4'-P-C4' energy: -19.157 flat angles P-C4'-P energy: -8.559 tors. eta vs tors. theta energy: -17.457 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: 462 Temperature: 1.100000 Total energy: -189.831024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.831024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.831024 (E_RNA) where: Base-Base interactions energy: -101.550 where: short stacking energy: -71.476 Base-Backbone interact. energy: -0.254 local terms energy: -88.026604 where: bonds (distance) C4'-P energy: -20.770 bonds (distance) P-C4' energy: -21.218 flat angles C4'-P-C4' energy: -17.115 flat angles P-C4'-P energy: -12.777 tors. eta vs tors. theta energy: -16.147 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: 5 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -164.732809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.732809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.761545 (E_RNA) where: Base-Base interactions energy: -84.086 where: short stacking energy: -54.296 Base-Backbone interact. energy: -0.276 local terms energy: -80.399543 where: bonds (distance) C4'-P energy: -18.651 bonds (distance) P-C4' energy: -12.822 flat angles C4'-P-C4' energy: -22.654 flat angles P-C4'-P energy: -13.842 tors. eta vs tors. theta energy: -12.430 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: 9 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -167.788188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.788188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.902211 (E_RNA) where: Base-Base interactions energy: -82.364 where: short stacking energy: -53.556 Base-Backbone interact. energy: 1.614 local terms energy: -87.151962 where: bonds (distance) C4'-P energy: -15.004 bonds (distance) P-C4' energy: -24.618 flat angles C4'-P-C4' energy: -23.282 flat angles P-C4'-P energy: -11.796 tors. eta vs tors. theta energy: -12.452 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: 8, replica: 7 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -162.677120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.677120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.732568 (E_RNA) where: Base-Base interactions energy: -87.234 where: short stacking energy: -56.469 Base-Backbone interact. energy: -0.038 local terms energy: -75.460275 where: bonds (distance) C4'-P energy: -19.324 bonds (distance) P-C4' energy: -20.644 flat angles C4'-P-C4' energy: -17.032 flat angles P-C4'-P energy: -9.641 tors. eta vs tors. theta energy: -8.819 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: 9, replica: 2 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -152.391263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.391263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.391263 (E_RNA) where: Base-Base interactions energy: -83.377 where: short stacking energy: -47.703 Base-Backbone interact. energy: 1.728 local terms energy: -70.742413 where: bonds (distance) C4'-P energy: -21.725 bonds (distance) P-C4' energy: -13.240 flat angles C4'-P-C4' energy: -20.039 flat angles P-C4'-P energy: -11.427 tors. eta vs tors. theta energy: -4.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -133.350611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.350611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.350611 (E_RNA) where: Base-Base interactions energy: -70.795 where: short stacking energy: -38.635 Base-Backbone interact. energy: -0.145 local terms energy: -62.410689 where: bonds (distance) C4'-P energy: -11.399 bonds (distance) P-C4' energy: -20.485 flat angles C4'-P-C4' energy: -11.446 flat angles P-C4'-P energy: -14.767 tors. eta vs tors. theta energy: -4.313 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: 1, replica: 3 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -231.318194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.318194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.318194 (E_RNA) where: Base-Base interactions energy: -131.496 where: short stacking energy: -88.848 Base-Backbone interact. energy: -0.020 local terms energy: -99.801710 where: bonds (distance) C4'-P energy: -23.820 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -25.991 flat angles P-C4'-P energy: -12.174 tors. eta vs tors. theta energy: -20.501 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: 6 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -218.629050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.629050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.637413 (E_RNA) where: Base-Base interactions energy: -123.453 where: short stacking energy: -81.681 Base-Backbone interact. energy: -0.055 local terms energy: -95.129735 where: bonds (distance) C4'-P energy: -18.604 bonds (distance) P-C4' energy: -18.844 flat angles C4'-P-C4' energy: -19.212 flat angles P-C4'-P energy: -14.580 tors. eta vs tors. theta energy: -23.890 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: 463 Temperature: 1.000000 Total energy: -209.073377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.073377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.213029 (E_RNA) where: Base-Base interactions energy: -111.888 where: short stacking energy: -68.555 Base-Backbone interact. energy: 0.556 local terms energy: -97.881312 where: bonds (distance) C4'-P energy: -20.044 bonds (distance) P-C4' energy: -19.604 flat angles C4'-P-C4' energy: -24.831 flat angles P-C4'-P energy: -15.340 tors. eta vs tors. theta energy: -18.062 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: 4 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -191.992038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.992038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.015322 (E_RNA) where: Base-Base interactions energy: -106.232 where: short stacking energy: -63.006 Base-Backbone interact. energy: 0.523 local terms energy: -86.305895 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -19.009 flat angles C4'-P-C4' energy: -22.524 flat angles P-C4'-P energy: -12.133 tors. eta vs tors. theta energy: -11.278 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: 463 Temperature: 1.100000 Total energy: -187.681123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.681123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.681123 (E_RNA) where: Base-Base interactions energy: -102.516 where: short stacking energy: -64.144 Base-Backbone interact. energy: -0.851 local terms energy: -84.313886 where: bonds (distance) C4'-P energy: -23.757 bonds (distance) P-C4' energy: -18.707 flat angles C4'-P-C4' energy: -17.791 flat angles P-C4'-P energy: -10.606 tors. eta vs tors. theta energy: -13.453 Dist. restrs. and SS energy: 0.000 (S_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: 463 Temperature: 1.150000 Total energy: -163.629050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.629050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.650176 (E_RNA) where: Base-Base interactions energy: -85.213 where: short stacking energy: -54.635 Base-Backbone interact. energy: -0.248 local terms energy: -78.189344 where: bonds (distance) C4'-P energy: -14.587 bonds (distance) P-C4' energy: -20.279 flat angles C4'-P-C4' energy: -20.421 flat angles P-C4'-P energy: -9.768 tors. eta vs tors. theta energy: -13.134 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: 5 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -156.256796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.256796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.256796 (E_RNA) where: Base-Base interactions energy: -77.815 where: short stacking energy: -52.710 Base-Backbone interact. energy: -0.334 local terms energy: -78.107865 where: bonds (distance) C4'-P energy: -12.883 bonds (distance) P-C4' energy: -20.184 flat angles C4'-P-C4' energy: -16.955 flat angles P-C4'-P energy: -15.952 tors. eta vs tors. theta energy: -12.134 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: 8, replica: 2 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -156.461756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.461756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.545944 (E_RNA) where: Base-Base interactions energy: -87.216 where: short stacking energy: -52.445 Base-Backbone interact. energy: 1.085 local terms energy: -70.415419 where: bonds (distance) C4'-P energy: -19.367 bonds (distance) P-C4' energy: -22.136 flat angles C4'-P-C4' energy: -16.651 flat angles P-C4'-P energy: -7.118 tors. eta vs tors. theta energy: -5.144 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: 9, replica: 7 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -147.021923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.021923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.166180 (E_RNA) where: Base-Base interactions energy: -75.667 where: short stacking energy: -38.152 Base-Backbone interact. energy: 0.075 local terms energy: -71.574411 where: bonds (distance) C4'-P energy: -19.108 bonds (distance) P-C4' energy: -17.683 flat angles C4'-P-C4' energy: -14.897 flat angles P-C4'-P energy: -8.099 tors. eta vs tors. theta energy: -11.788 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: 8 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -138.514700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.514700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.545501 (E_RNA) where: Base-Base interactions energy: -73.256 where: short stacking energy: -42.156 Base-Backbone interact. energy: -0.088 local terms energy: -65.202062 where: bonds (distance) C4'-P energy: -16.566 bonds (distance) P-C4' energy: -16.987 flat angles C4'-P-C4' energy: -14.110 flat angles P-C4'-P energy: -12.099 tors. eta vs tors. theta energy: -5.439 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: 6 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -235.168710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.168710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.168710 (E_RNA) where: Base-Base interactions energy: -123.408 where: short stacking energy: -79.093 Base-Backbone interact. energy: 0.336 local terms energy: -112.096269 where: bonds (distance) C4'-P energy: -20.524 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -23.909 flat angles P-C4'-P energy: -17.007 tors. eta vs tors. theta energy: -26.133 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: 3 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -245.072801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.072801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.101334 (E_RNA) where: Base-Base interactions energy: -130.444 where: short stacking energy: -88.806 Base-Backbone interact. energy: -0.047 local terms energy: -114.609775 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -23.793 flat angles C4'-P-C4' energy: -23.326 flat angles P-C4'-P energy: -17.267 tors. eta vs tors. theta energy: -28.511 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: 1 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -227.296810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.296810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.320537 (E_RNA) where: Base-Base interactions energy: -128.074 where: short stacking energy: -84.052 Base-Backbone interact. energy: -0.429 local terms energy: -98.817920 where: bonds (distance) C4'-P energy: -17.275 bonds (distance) P-C4' energy: -24.706 flat angles C4'-P-C4' energy: -16.209 flat angles P-C4'-P energy: -17.291 tors. eta vs tors. theta energy: -23.337 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: 4 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -194.450204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.450204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.483457 (E_RNA) where: Base-Base interactions energy: -111.038 where: short stacking energy: -68.509 Base-Backbone interact. energy: -0.141 local terms energy: -83.304169 where: bonds (distance) C4'-P energy: -18.514 bonds (distance) P-C4' energy: -22.093 flat angles C4'-P-C4' energy: -20.444 flat angles P-C4'-P energy: -8.186 tors. eta vs tors. theta energy: -14.068 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: 10 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -198.278873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.278873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.279374 (E_RNA) where: Base-Base interactions energy: -102.128 where: short stacking energy: -62.650 Base-Backbone interact. energy: 0.005 local terms energy: -96.156406 where: bonds (distance) C4'-P energy: -20.542 bonds (distance) P-C4' energy: -20.951 flat angles C4'-P-C4' energy: -17.308 flat angles P-C4'-P energy: -16.614 tors. eta vs tors. theta energy: -20.741 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: 9 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -178.038132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.038132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.143927 (E_RNA) where: Base-Base interactions energy: -97.747 where: short stacking energy: -56.527 Base-Backbone interact. energy: -0.129 local terms energy: -80.268724 where: bonds (distance) C4'-P energy: -13.578 bonds (distance) P-C4' energy: -22.480 flat angles C4'-P-C4' energy: -18.953 flat angles P-C4'-P energy: -16.953 tors. eta vs tors. theta energy: -8.305 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: 464 Temperature: 1.200000 Total energy: -155.401873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.401873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.401873 (E_RNA) where: Base-Base interactions energy: -75.595 where: short stacking energy: -49.009 Base-Backbone interact. energy: -0.578 local terms energy: -79.229582 where: bonds (distance) C4'-P energy: -20.274 bonds (distance) P-C4' energy: -19.820 flat angles C4'-P-C4' energy: -16.005 flat angles P-C4'-P energy: -12.026 tors. eta vs tors. theta energy: -11.104 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: 8, replica: 5 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -160.733792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.733792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.758418 (E_RNA) where: Base-Base interactions energy: -102.269 where: short stacking energy: -50.277 Base-Backbone interact. energy: 1.069 local terms energy: -59.558462 where: bonds (distance) C4'-P energy: -8.427 bonds (distance) P-C4' energy: -17.384 flat angles C4'-P-C4' energy: -14.359 flat angles P-C4'-P energy: -11.543 tors. eta vs tors. theta energy: -7.846 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: 7 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -140.598758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.598758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.048572 (E_RNA) where: Base-Base interactions energy: -72.079 where: short stacking energy: -49.036 Base-Backbone interact. energy: -0.100 local terms energy: -68.869981 where: bonds (distance) C4'-P energy: -14.459 bonds (distance) P-C4' energy: -22.098 flat angles C4'-P-C4' energy: -14.548 flat angles P-C4'-P energy: -14.758 tors. eta vs tors. theta energy: -3.007 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -138.012585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.012585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.074452 (E_RNA) where: Base-Base interactions energy: -65.130 where: short stacking energy: -39.491 Base-Backbone interact. energy: -0.345 local terms energy: -72.599615 where: bonds (distance) C4'-P energy: -19.403 bonds (distance) P-C4' energy: -21.352 flat angles C4'-P-C4' energy: -13.547 flat angles P-C4'-P energy: -14.083 tors. eta vs tors. theta energy: -4.214 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: 1, replica: 6 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -231.895122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.895122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.900182 (E_RNA) where: Base-Base interactions energy: -131.421 where: short stacking energy: -83.099 Base-Backbone interact. energy: -0.096 local terms energy: -100.383135 where: bonds (distance) C4'-P energy: -19.076 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -20.041 flat angles P-C4'-P energy: -14.365 tors. eta vs tors. theta energy: -20.663 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: 1 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -227.028189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.028189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.039304 (E_RNA) where: Base-Base interactions energy: -123.150 where: short stacking energy: -73.240 Base-Backbone interact. energy: -0.009 local terms energy: -103.879669 where: bonds (distance) C4'-P energy: -22.018 bonds (distance) P-C4' energy: -21.695 flat angles C4'-P-C4' energy: -21.094 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -19.623 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: 3 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -221.861948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.861948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.872320 (E_RNA) where: Base-Base interactions energy: -108.381 where: short stacking energy: -71.642 Base-Backbone interact. energy: -0.032 local terms energy: -113.459441 where: bonds (distance) C4'-P energy: -24.664 bonds (distance) P-C4' energy: -20.062 flat angles C4'-P-C4' energy: -24.232 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -24.957 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: 10 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -214.135096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.135096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.148628 (E_RNA) where: Base-Base interactions energy: -120.073 where: short stacking energy: -77.051 Base-Backbone interact. energy: -0.137 local terms energy: -93.939523 where: bonds (distance) C4'-P energy: -20.011 bonds (distance) P-C4' energy: -22.184 flat angles C4'-P-C4' energy: -16.792 flat angles P-C4'-P energy: -14.961 tors. eta vs tors. theta energy: -19.991 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: 4 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -198.978845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.978845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.216397 (E_RNA) where: Base-Base interactions energy: -108.044 where: short stacking energy: -67.795 Base-Backbone interact. energy: 1.569 local terms energy: -92.742088 where: bonds (distance) C4'-P energy: -20.685 bonds (distance) P-C4' energy: -18.569 flat angles C4'-P-C4' energy: -22.965 flat angles P-C4'-P energy: -11.483 tors. eta vs tors. theta energy: -19.040 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: 6, replica: 2 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -179.012981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.012981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.012981 (E_RNA) where: Base-Base interactions energy: -93.794 where: short stacking energy: -59.454 Base-Backbone interact. energy: -0.030 local terms energy: -85.189135 where: bonds (distance) C4'-P energy: -20.231 bonds (distance) P-C4' energy: -16.483 flat angles C4'-P-C4' energy: -20.923 flat angles P-C4'-P energy: -13.999 tors. eta vs tors. theta energy: -13.553 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: 7, replica: 9 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -172.268901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.268901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.268901 (E_RNA) where: Base-Base interactions energy: -95.711 where: short stacking energy: -54.357 Base-Backbone interact. energy: -0.096 local terms energy: -76.462093 where: bonds (distance) C4'-P energy: -17.332 bonds (distance) P-C4' energy: -22.650 flat angles C4'-P-C4' energy: -16.583 flat angles P-C4'-P energy: -9.939 tors. eta vs tors. theta energy: -9.958 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: 8, replica: 7 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -160.505200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.505200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.505200 (E_RNA) where: Base-Base interactions energy: -81.074 where: short stacking energy: -51.571 Base-Backbone interact. energy: -0.289 local terms energy: -79.142193 where: bonds (distance) C4'-P energy: -20.582 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -19.974 flat angles P-C4'-P energy: -9.703 tors. eta vs tors. theta energy: -6.509 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: 9, replica: 5 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -162.480415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.480415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.517899 (E_RNA) where: Base-Base interactions energy: -100.696 where: short stacking energy: -59.217 Base-Backbone interact. energy: 0.892 local terms energy: -62.713987 where: bonds (distance) C4'-P energy: -17.747 bonds (distance) P-C4' energy: -16.396 flat angles C4'-P-C4' energy: -18.116 flat angles P-C4'-P energy: -2.440 tors. eta vs tors. theta energy: -8.014 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: 465 Temperature: 1.350000 Total energy: -138.384961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.384961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.384961 (E_RNA) where: Base-Base interactions energy: -71.099 where: short stacking energy: -32.412 Base-Backbone interact. energy: 0.351 local terms energy: -67.636538 where: bonds (distance) C4'-P energy: -13.126 bonds (distance) P-C4' energy: -20.659 flat angles C4'-P-C4' energy: -19.078 flat angles P-C4'-P energy: -7.855 tors. eta vs tors. theta energy: -6.919 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: 1, replica: 6 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -219.693905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.693905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.741189 (E_RNA) where: Base-Base interactions energy: -127.996 where: short stacking energy: -81.843 Base-Backbone interact. energy: -0.626 local terms energy: -91.118952 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -21.411 flat angles C4'-P-C4' energy: -22.692 flat angles P-C4'-P energy: -8.402 tors. eta vs tors. theta energy: -18.413 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: 466 Temperature: 0.950000 Total energy: -221.007359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.007359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.032976 (E_RNA) where: Base-Base interactions energy: -124.441 where: short stacking energy: -84.166 Base-Backbone interact. energy: -0.148 local terms energy: -96.443737 where: bonds (distance) C4'-P energy: -19.805 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -19.245 flat angles P-C4'-P energy: -14.125 tors. eta vs tors. theta energy: -19.586 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: 10 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -211.327695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.327695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.344445 (E_RNA) where: Base-Base interactions energy: -114.290 where: short stacking energy: -73.469 Base-Backbone interact. energy: 0.186 local terms energy: -97.240289 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -18.942 flat angles P-C4'-P energy: -15.920 tors. eta vs tors. theta energy: -19.611 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: 466 Temperature: 1.050000 Total energy: -219.962296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.962296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.005943 (E_RNA) where: Base-Base interactions energy: -119.596 where: short stacking energy: -79.528 Base-Backbone interact. energy: -0.108 local terms energy: -100.301252 where: bonds (distance) C4'-P energy: -18.907 bonds (distance) P-C4' energy: -20.267 flat angles C4'-P-C4' energy: -19.743 flat angles P-C4'-P energy: -18.147 tors. eta vs tors. theta energy: -23.237 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: 466 Temperature: 1.100000 Total energy: -183.637746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.637746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.637746 (E_RNA) where: Base-Base interactions energy: -102.654 where: short stacking energy: -63.984 Base-Backbone interact. energy: 1.007 local terms energy: -81.990833 where: bonds (distance) C4'-P energy: -19.853 bonds (distance) P-C4' energy: -19.313 flat angles C4'-P-C4' energy: -17.607 flat angles P-C4'-P energy: -12.841 tors. eta vs tors. theta energy: -12.377 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: 6, replica: 2 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -155.632069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.632069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.688297 (E_RNA) where: Base-Base interactions energy: -78.300 where: short stacking energy: -51.450 Base-Backbone interact. energy: -0.078 local terms energy: -77.310251 where: bonds (distance) C4'-P energy: -16.964 bonds (distance) P-C4' energy: -20.014 flat angles C4'-P-C4' energy: -19.416 flat angles P-C4'-P energy: -12.884 tors. eta vs tors. theta energy: -8.032 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: 466 Temperature: 1.200000 Total energy: -174.814478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.814478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.832364 (E_RNA) where: Base-Base interactions energy: -94.217 where: short stacking energy: -59.038 Base-Backbone interact. energy: -0.118 local terms energy: -80.497554 where: bonds (distance) C4'-P energy: -19.436 bonds (distance) P-C4' energy: -15.114 flat angles C4'-P-C4' energy: -22.269 flat angles P-C4'-P energy: -11.147 tors. eta vs tors. theta energy: -12.531 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: 7 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -189.096562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.096562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.096562 (E_RNA) where: Base-Base interactions energy: -98.616 where: short stacking energy: -57.990 Base-Backbone interact. energy: -0.031 local terms energy: -90.449549 where: bonds (distance) C4'-P energy: -20.550 bonds (distance) P-C4' energy: -19.417 flat angles C4'-P-C4' energy: -23.394 flat angles P-C4'-P energy: -11.470 tors. eta vs tors. theta energy: -15.618 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: 9, replica: 5 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -154.273137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.273137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.273137 (E_RNA) where: Base-Base interactions energy: -70.902 where: short stacking energy: -47.210 Base-Backbone interact. energy: 0.430 local terms energy: -83.801753 where: bonds (distance) C4'-P energy: -18.198 bonds (distance) P-C4' energy: -18.478 flat angles C4'-P-C4' energy: -18.149 flat angles P-C4'-P energy: -15.179 tors. eta vs tors. theta energy: -13.798 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: 10, replica: 8 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -143.325339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.325339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.589904 (E_RNA) where: Base-Base interactions energy: -81.644 where: short stacking energy: -54.134 Base-Backbone interact. energy: 0.232 local terms energy: -62.178060 where: bonds (distance) C4'-P energy: -12.724 bonds (distance) P-C4' energy: -17.093 flat angles C4'-P-C4' energy: -16.490 flat angles P-C4'-P energy: -10.490 tors. eta vs tors. theta energy: -5.381 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: 1, replica: 6 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -234.335375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.335375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.335375 (E_RNA) where: Base-Base interactions energy: -136.708 where: short stacking energy: -87.683 Base-Backbone interact. energy: -0.124 local terms energy: -97.503610 where: bonds (distance) C4'-P energy: -21.144 bonds (distance) P-C4' energy: -19.416 flat angles C4'-P-C4' energy: -21.300 flat angles P-C4'-P energy: -13.629 tors. eta vs tors. theta energy: -22.015 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: 2, replica: 1 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -231.595459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.595459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.682669 (E_RNA) where: Base-Base interactions energy: -128.968 where: short stacking energy: -87.826 Base-Backbone interact. energy: -0.074 local terms energy: -102.641422 where: bonds (distance) C4'-P energy: -22.161 bonds (distance) P-C4' energy: -19.800 flat angles C4'-P-C4' energy: -21.452 flat angles P-C4'-P energy: -15.747 tors. eta vs tors. theta energy: -23.482 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: 10 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -221.442061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.442061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.583445 (E_RNA) where: Base-Base interactions energy: -118.774 where: short stacking energy: -85.785 Base-Backbone interact. energy: -0.089 local terms energy: -102.721273 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -19.677 flat angles C4'-P-C4' energy: -23.751 flat angles P-C4'-P energy: -14.301 tors. eta vs tors. theta energy: -24.057 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: 4 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -180.041595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.041595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.041595 (E_RNA) where: Base-Base interactions energy: -92.953 where: short stacking energy: -57.106 Base-Backbone interact. energy: -0.309 local terms energy: -86.780313 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -21.597 flat angles C4'-P-C4' energy: -22.857 flat angles P-C4'-P energy: -6.715 tors. eta vs tors. theta energy: -14.813 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: 5, replica: 3 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -199.071697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.071697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.090344 (E_RNA) where: Base-Base interactions energy: -119.010 where: short stacking energy: -82.578 Base-Backbone interact. energy: -0.313 local terms energy: -79.767029 where: bonds (distance) C4'-P energy: -12.074 bonds (distance) P-C4' energy: -16.993 flat angles C4'-P-C4' energy: -15.777 flat angles P-C4'-P energy: -11.824 tors. eta vs tors. theta energy: -23.098 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: 9 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -171.801216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.801216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.801267 (E_RNA) where: Base-Base interactions energy: -85.962 where: short stacking energy: -60.162 Base-Backbone interact. energy: -0.142 local terms energy: -85.697560 where: bonds (distance) C4'-P energy: -19.021 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -18.405 flat angles P-C4'-P energy: -15.651 tors. eta vs tors. theta energy: -7.486 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: 7, replica: 2 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -162.983618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.983618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.983618 (E_RNA) where: Base-Base interactions energy: -84.678 where: short stacking energy: -46.444 Base-Backbone interact. energy: 1.015 local terms energy: -79.320119 where: bonds (distance) C4'-P energy: -21.469 bonds (distance) P-C4' energy: -19.722 flat angles C4'-P-C4' energy: -19.804 flat angles P-C4'-P energy: -11.452 tors. eta vs tors. theta energy: -6.872 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: 8, replica: 5 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -168.026527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.026527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.026527 (E_RNA) where: Base-Base interactions energy: -86.670 where: short stacking energy: -52.955 Base-Backbone interact. energy: -0.138 local terms energy: -81.218156 where: bonds (distance) C4'-P energy: -16.963 bonds (distance) P-C4' energy: -23.673 flat angles C4'-P-C4' energy: -15.587 flat angles P-C4'-P energy: -12.866 tors. eta vs tors. theta energy: -12.129 Dist. restrs. and SS energy: -0.000 (S_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: 467 Temperature: 1.300000 Total energy: -150.170664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.170664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.170664 (E_RNA) where: Base-Base interactions energy: -70.220 where: short stacking energy: -26.807 Base-Backbone interact. energy: -0.209 local terms energy: -79.741549 where: bonds (distance) C4'-P energy: -20.528 bonds (distance) P-C4' energy: -20.261 flat angles C4'-P-C4' energy: -21.161 flat angles P-C4'-P energy: -7.710 tors. eta vs tors. theta energy: -10.082 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: 10, replica: 8 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -141.123573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.123573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.632590 (E_RNA) where: Base-Base interactions energy: -78.473 where: short stacking energy: -43.586 Base-Backbone interact. energy: -0.153 local terms energy: -63.006156 where: bonds (distance) C4'-P energy: -9.414 bonds (distance) P-C4' energy: -19.303 flat angles C4'-P-C4' energy: -15.897 flat angles P-C4'-P energy: -6.228 tors. eta vs tors. theta energy: -12.164 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -223.646551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.646551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.802260 (E_RNA) where: Base-Base interactions energy: -129.547 where: short stacking energy: -88.733 Base-Backbone interact. energy: 0.069 local terms energy: -94.324184 where: bonds (distance) C4'-P energy: -19.923 bonds (distance) P-C4' energy: -21.155 flat angles C4'-P-C4' energy: -24.535 flat angles P-C4'-P energy: -8.451 tors. eta vs tors. theta energy: -20.260 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: 2, replica: 6 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -222.401872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.401872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.401872 (E_RNA) where: Base-Base interactions energy: -122.736 where: short stacking energy: -80.107 Base-Backbone interact. energy: -0.022 local terms energy: -99.643683 where: bonds (distance) C4'-P energy: -18.405 bonds (distance) P-C4' energy: -19.470 flat angles C4'-P-C4' energy: -24.058 flat angles P-C4'-P energy: -11.978 tors. eta vs tors. theta energy: -25.732 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: 3, replica: 10 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -219.025640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.025640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.203274 (E_RNA) where: Base-Base interactions energy: -123.226 where: short stacking energy: -74.569 Base-Backbone interact. energy: -0.177 local terms energy: -95.800262 where: bonds (distance) C4'-P energy: -22.371 bonds (distance) P-C4' energy: -20.576 flat angles C4'-P-C4' energy: -17.112 flat angles P-C4'-P energy: -12.918 tors. eta vs tors. theta energy: -22.824 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: 4, replica: 4 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -190.222183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.222183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.573874 (E_RNA) where: Base-Base interactions energy: -96.864 where: short stacking energy: -76.719 Base-Backbone interact. energy: -0.050 local terms energy: -93.660765 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -20.381 flat angles C4'-P-C4' energy: -18.717 flat angles P-C4'-P energy: -11.203 tors. eta vs tors. theta energy: -22.077 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: 3 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -183.166809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.166809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.166809 (E_RNA) where: Base-Base interactions energy: -96.318 where: short stacking energy: -54.671 Base-Backbone interact. energy: -0.205 local terms energy: -86.644310 where: bonds (distance) C4'-P energy: -19.834 bonds (distance) P-C4' energy: -20.935 flat angles C4'-P-C4' energy: -17.743 flat angles P-C4'-P energy: -12.114 tors. eta vs tors. theta energy: -16.018 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: 6, replica: 9 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -167.339137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.339137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.339137 (E_RNA) where: Base-Base interactions energy: -86.328 where: short stacking energy: -56.865 Base-Backbone interact. energy: -0.126 local terms energy: -80.884986 where: bonds (distance) C4'-P energy: -17.913 bonds (distance) P-C4' energy: -21.103 flat angles C4'-P-C4' energy: -22.767 flat angles P-C4'-P energy: -12.256 tors. eta vs tors. theta energy: -6.846 Dist. restrs. and SS energy: -0.000 (S_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: 468 Temperature: 1.200000 Total energy: -161.191999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.191999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.212900 (E_RNA) where: Base-Base interactions energy: -88.501 where: short stacking energy: -54.958 Base-Backbone interact. energy: 1.102 local terms energy: -73.814255 where: bonds (distance) C4'-P energy: -23.157 bonds (distance) P-C4' energy: -17.890 flat angles C4'-P-C4' energy: -17.298 flat angles P-C4'-P energy: -7.476 tors. eta vs tors. theta energy: -7.993 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: 2 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -164.470939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.470939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.470939 (E_RNA) where: Base-Base interactions energy: -93.544 where: short stacking energy: -61.675 Base-Backbone interact. energy: -0.325 local terms energy: -70.601392 where: bonds (distance) C4'-P energy: -12.175 bonds (distance) P-C4' energy: -19.638 flat angles C4'-P-C4' energy: -18.659 flat angles P-C4'-P energy: -8.033 tors. eta vs tors. theta energy: -12.096 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: 8 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -150.446383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.446383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.446383 (E_RNA) where: Base-Base interactions energy: -77.184 where: short stacking energy: -44.541 Base-Backbone interact. energy: -0.237 local terms energy: -73.025857 where: bonds (distance) C4'-P energy: -19.028 bonds (distance) P-C4' energy: -20.833 flat angles C4'-P-C4' energy: -16.252 flat angles P-C4'-P energy: -10.141 tors. eta vs tors. theta energy: -6.770 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -142.444670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.444670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.444670 (E_RNA) where: Base-Base interactions energy: -74.722 where: short stacking energy: -46.659 Base-Backbone interact. energy: -0.037 local terms energy: -67.685243 where: bonds (distance) C4'-P energy: -11.726 bonds (distance) P-C4' energy: -18.230 flat angles C4'-P-C4' energy: -15.257 flat angles P-C4'-P energy: -11.106 tors. eta vs tors. theta energy: -11.367 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: 1, replica: 1 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -231.491411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.491411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.493018 (E_RNA) where: Base-Base interactions energy: -134.661 where: short stacking energy: -82.040 Base-Backbone interact. energy: -0.071 local terms energy: -96.760440 where: bonds (distance) C4'-P energy: -19.419 bonds (distance) P-C4' energy: -23.162 flat angles C4'-P-C4' energy: -15.144 flat angles P-C4'-P energy: -18.208 tors. eta vs tors. theta energy: -20.827 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: 6 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -228.754705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.754705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.754705 (E_RNA) where: Base-Base interactions energy: -130.143 where: short stacking energy: -83.093 Base-Backbone interact. energy: -0.453 local terms energy: -98.159129 where: bonds (distance) C4'-P energy: -19.426 bonds (distance) P-C4' energy: -18.702 flat angles C4'-P-C4' energy: -25.565 flat angles P-C4'-P energy: -11.390 tors. eta vs tors. theta energy: -23.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -210.708792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.708792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.752080 (E_RNA) where: Base-Base interactions energy: -111.602 where: short stacking energy: -72.406 Base-Backbone interact. energy: -0.111 local terms energy: -99.039420 where: bonds (distance) C4'-P energy: -19.593 bonds (distance) P-C4' energy: -21.933 flat angles C4'-P-C4' energy: -21.847 flat angles P-C4'-P energy: -16.745 tors. eta vs tors. theta energy: -18.922 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: 469 Temperature: 1.050000 Total energy: -200.312467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.312467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.395171 (E_RNA) where: Base-Base interactions energy: -106.474 where: short stacking energy: -79.580 Base-Backbone interact. energy: -0.008 local terms energy: -93.913687 where: bonds (distance) C4'-P energy: -26.283 bonds (distance) P-C4' energy: -13.397 flat angles C4'-P-C4' energy: -17.532 flat angles P-C4'-P energy: -14.600 tors. eta vs tors. theta energy: -22.102 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: 469 Temperature: 1.100000 Total energy: -177.642932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.642932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.642932 (E_RNA) where: Base-Base interactions energy: -104.208 where: short stacking energy: -58.917 Base-Backbone interact. energy: -0.255 local terms energy: -73.179369 where: bonds (distance) C4'-P energy: -15.802 bonds (distance) P-C4' energy: -18.721 flat angles C4'-P-C4' energy: -14.978 flat angles P-C4'-P energy: -15.252 tors. eta vs tors. theta energy: -8.426 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: 6, replica: 5 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -179.366742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.366742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.366742 (E_RNA) where: Base-Base interactions energy: -95.501 where: short stacking energy: -59.405 Base-Backbone interact. energy: -0.024 local terms energy: -83.841960 where: bonds (distance) C4'-P energy: -15.045 bonds (distance) P-C4' energy: -22.585 flat angles C4'-P-C4' energy: -20.630 flat angles P-C4'-P energy: -8.688 tors. eta vs tors. theta energy: -16.894 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: 9 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -166.319351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.319351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.319351 (E_RNA) where: Base-Base interactions energy: -95.842 where: short stacking energy: -54.096 Base-Backbone interact. energy: 0.090 local terms energy: -70.567602 where: bonds (distance) C4'-P energy: -18.090 bonds (distance) P-C4' energy: -19.187 flat angles C4'-P-C4' energy: -18.975 flat angles P-C4'-P energy: -4.412 tors. eta vs tors. theta energy: -9.904 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: 8, replica: 2 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -160.438242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.438242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.458349 (E_RNA) where: Base-Base interactions energy: -87.163 where: short stacking energy: -65.285 Base-Backbone interact. energy: 0.586 local terms energy: -73.881776 where: bonds (distance) C4'-P energy: -11.827 bonds (distance) P-C4' energy: -16.343 flat angles C4'-P-C4' energy: -20.288 flat angles P-C4'-P energy: -12.216 tors. eta vs tors. theta energy: -13.207 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: 469 Temperature: 1.300000 Total energy: -136.848484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.848484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.141039 (E_RNA) where: Base-Base interactions energy: -67.742 where: short stacking energy: -38.028 Base-Backbone interact. energy: -0.189 local terms energy: -69.209974 where: bonds (distance) C4'-P energy: -16.338 bonds (distance) P-C4' energy: -23.737 flat angles C4'-P-C4' energy: -17.776 flat angles P-C4'-P energy: -7.573 tors. eta vs tors. theta energy: -3.786 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: 10, replica: 7 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -129.067804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.067804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.114122 (E_RNA) where: Base-Base interactions energy: -70.255 where: short stacking energy: -43.923 Base-Backbone interact. energy: -0.426 local terms energy: -58.432840 where: bonds (distance) C4'-P energy: -16.335 bonds (distance) P-C4' energy: -22.648 flat angles C4'-P-C4' energy: -7.572 flat angles P-C4'-P energy: -11.864 tors. eta vs tors. theta energy: -0.014 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: 470 Temperature: 0.900000 Total energy: -227.658735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.658735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.658735 (E_RNA) where: Base-Base interactions energy: -126.389 where: short stacking energy: -84.743 Base-Backbone interact. energy: -0.003 local terms energy: -101.267364 where: bonds (distance) C4'-P energy: -19.051 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -21.252 flat angles P-C4'-P energy: -14.420 tors. eta vs tors. theta energy: -20.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -229.211678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.211678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.219132 (E_RNA) where: Base-Base interactions energy: -128.753 where: short stacking energy: -85.105 Base-Backbone interact. energy: -0.047 local terms energy: -100.418903 where: bonds (distance) C4'-P energy: -20.063 bonds (distance) P-C4' energy: -18.439 flat angles C4'-P-C4' energy: -21.307 flat angles P-C4'-P energy: -14.780 tors. eta vs tors. theta energy: -25.830 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: 470 Temperature: 1.000000 Total energy: -201.060988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.060988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.060988 (E_RNA) where: Base-Base interactions energy: -99.719 where: short stacking energy: -67.740 Base-Backbone interact. energy: -0.033 local terms energy: -101.308881 where: bonds (distance) C4'-P energy: -22.863 bonds (distance) P-C4' energy: -18.590 flat angles C4'-P-C4' energy: -24.270 flat angles P-C4'-P energy: -17.318 tors. eta vs tors. theta energy: -18.268 Dist. restrs. and SS energy: 0.000 (S_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: 470 Temperature: 1.050000 Total energy: -201.339319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.339319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.344050 (E_RNA) where: Base-Base interactions energy: -109.681 where: short stacking energy: -62.281 Base-Backbone interact. energy: -1.022 local terms energy: -90.640963 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -18.475 flat angles C4'-P-C4' energy: -19.283 flat angles P-C4'-P energy: -10.897 tors. eta vs tors. theta energy: -19.565 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: 5 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -165.041966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.041966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.296503 (E_RNA) where: Base-Base interactions energy: -79.642 where: short stacking energy: -50.206 Base-Backbone interact. energy: 0.446 local terms energy: -86.100500 where: bonds (distance) C4'-P energy: -22.312 bonds (distance) P-C4' energy: -21.314 flat angles C4'-P-C4' energy: -22.177 flat angles P-C4'-P energy: -8.584 tors. eta vs tors. theta energy: -11.714 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: 6, replica: 3 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -170.561201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.561201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.599473 (E_RNA) where: Base-Base interactions energy: -88.292 where: short stacking energy: -51.938 Base-Backbone interact. energy: -0.186 local terms energy: -82.122103 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -17.934 flat angles C4'-P-C4' energy: -20.616 flat angles P-C4'-P energy: -11.973 tors. eta vs tors. theta energy: -10.950 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: 7, replica: 2 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -155.102194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.102194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.110925 (E_RNA) where: Base-Base interactions energy: -87.936 where: short stacking energy: -54.271 Base-Backbone interact. energy: 1.124 local terms energy: -68.297990 where: bonds (distance) C4'-P energy: -13.879 bonds (distance) P-C4' energy: -18.413 flat angles C4'-P-C4' energy: -15.992 flat angles P-C4'-P energy: -10.328 tors. eta vs tors. theta energy: -9.685 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: 470 Temperature: 1.250000 Total energy: -154.553490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.553490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.553490 (E_RNA) where: Base-Base interactions energy: -85.557 where: short stacking energy: -59.551 Base-Backbone interact. energy: -0.203 local terms energy: -68.793424 where: bonds (distance) C4'-P energy: -9.721 bonds (distance) P-C4' energy: -17.889 flat angles C4'-P-C4' energy: -14.719 flat angles P-C4'-P energy: -12.016 tors. eta vs tors. theta energy: -14.449 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: 8 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -143.976316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.976316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.148782 (E_RNA) where: Base-Base interactions energy: -59.258 where: short stacking energy: -38.523 Base-Backbone interact. energy: -0.152 local terms energy: -84.739284 where: bonds (distance) C4'-P energy: -20.161 bonds (distance) P-C4' energy: -22.151 flat angles C4'-P-C4' energy: -19.733 flat angles P-C4'-P energy: -14.415 tors. eta vs tors. theta energy: -8.280 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: 10, replica: 7 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -144.224367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.224367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.267766 (E_RNA) where: Base-Base interactions energy: -71.155 where: short stacking energy: -33.123 Base-Backbone interact. energy: -0.445 local terms energy: -72.667796 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -17.694 flat angles C4'-P-C4' energy: -16.694 flat angles P-C4'-P energy: -8.002 tors. eta vs tors. theta energy: -7.637 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: 6 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -223.853844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.853844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.896258 (E_RNA) where: Base-Base interactions energy: -122.444 where: short stacking energy: -75.245 Base-Backbone interact. energy: -0.050 local terms energy: -101.401931 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -24.451 flat angles C4'-P-C4' energy: -21.329 flat angles P-C4'-P energy: -17.224 tors. eta vs tors. theta energy: -16.470 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: 4 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -216.817986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.817986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.817986 (E_RNA) where: Base-Base interactions energy: -122.244 where: short stacking energy: -79.640 Base-Backbone interact. energy: -0.016 local terms energy: -94.558053 where: bonds (distance) C4'-P energy: -15.122 bonds (distance) P-C4' energy: -20.371 flat angles C4'-P-C4' energy: -19.066 flat angles P-C4'-P energy: -16.112 tors. eta vs tors. theta energy: -23.886 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: 3, replica: 1 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -203.809423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.809423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.878801 (E_RNA) where: Base-Base interactions energy: -116.572 where: short stacking energy: -75.387 Base-Backbone interact. energy: -1.003 local terms energy: -86.303855 where: bonds (distance) C4'-P energy: -13.390 bonds (distance) P-C4' energy: -22.008 flat angles C4'-P-C4' energy: -17.249 flat angles P-C4'-P energy: -15.064 tors. eta vs tors. theta energy: -18.592 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: 5 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -180.769656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.769656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.822715 (E_RNA) where: Base-Base interactions energy: -96.683 where: short stacking energy: -61.576 Base-Backbone interact. energy: -0.195 local terms energy: -83.944882 where: bonds (distance) C4'-P energy: -16.767 bonds (distance) P-C4' energy: -22.904 flat angles C4'-P-C4' energy: -21.708 flat angles P-C4'-P energy: -11.789 tors. eta vs tors. theta energy: -10.777 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: 10 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -194.571228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.571228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.605299 (E_RNA) where: Base-Base interactions energy: -105.974 where: short stacking energy: -63.202 Base-Backbone interact. energy: 1.121 local terms energy: -89.752503 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -26.662 flat angles C4'-P-C4' energy: -19.708 flat angles P-C4'-P energy: -11.844 tors. eta vs tors. theta energy: -10.464 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: 2 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -153.147769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.147769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.147769 (E_RNA) where: Base-Base interactions energy: -82.800 where: short stacking energy: -52.609 Base-Backbone interact. energy: -0.244 local terms energy: -70.103825 where: bonds (distance) C4'-P energy: -18.769 bonds (distance) P-C4' energy: -19.856 flat angles C4'-P-C4' energy: -13.989 flat angles P-C4'-P energy: -10.061 tors. eta vs tors. theta energy: -7.429 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: 3 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -155.446090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.446090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.518357 (E_RNA) where: Base-Base interactions energy: -85.460 where: short stacking energy: -56.660 Base-Backbone interact. energy: -0.328 local terms energy: -69.730791 where: bonds (distance) C4'-P energy: -17.997 bonds (distance) P-C4' energy: -19.402 flat angles C4'-P-C4' energy: -16.033 flat angles P-C4'-P energy: -8.993 tors. eta vs tors. theta energy: -7.306 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: 8, replica: 8 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -157.254266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.254266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.254266 (E_RNA) where: Base-Base interactions energy: -75.829 where: short stacking energy: -47.495 Base-Backbone interact. energy: 0.013 local terms energy: -81.438335 where: bonds (distance) C4'-P energy: -19.538 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -17.068 flat angles P-C4'-P energy: -11.744 tors. eta vs tors. theta energy: -8.457 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: 9, replica: 9 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -158.104514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.104514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.311482 (E_RNA) where: Base-Base interactions energy: -84.659 where: short stacking energy: -56.529 Base-Backbone interact. energy: -0.200 local terms energy: -73.452969 where: bonds (distance) C4'-P energy: -19.727 bonds (distance) P-C4' energy: -22.596 flat angles C4'-P-C4' energy: -8.870 flat angles P-C4'-P energy: -11.034 tors. eta vs tors. theta energy: -11.227 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: 7 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -138.463696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.463696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.463696 (E_RNA) where: Base-Base interactions energy: -77.122 where: short stacking energy: -45.007 Base-Backbone interact. energy: 1.024 local terms energy: -62.365556 where: bonds (distance) C4'-P energy: -17.712 bonds (distance) P-C4' energy: -17.590 flat angles C4'-P-C4' energy: -8.003 flat angles P-C4'-P energy: -16.009 tors. eta vs tors. theta energy: -3.051 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: 1, replica: 6 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -229.060985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.060985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.085454 (E_RNA) where: Base-Base interactions energy: -124.134 where: short stacking energy: -82.684 Base-Backbone interact. energy: -0.441 local terms energy: -104.511057 where: bonds (distance) C4'-P energy: -23.491 bonds (distance) P-C4' energy: -23.852 flat angles C4'-P-C4' energy: -22.654 flat angles P-C4'-P energy: -15.232 tors. eta vs tors. theta energy: -19.281 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: 4 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -207.034786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.034786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.415409 (E_RNA) where: Base-Base interactions energy: -118.345 where: short stacking energy: -69.168 Base-Backbone interact. energy: -0.251 local terms energy: -88.818935 where: bonds (distance) C4'-P energy: -18.393 bonds (distance) P-C4' energy: -19.777 flat angles C4'-P-C4' energy: -20.650 flat angles P-C4'-P energy: -11.516 tors. eta vs tors. theta energy: -18.483 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: 3, replica: 1 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -211.358267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.358267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.464598 (E_RNA) where: Base-Base interactions energy: -117.857 where: short stacking energy: -74.525 Base-Backbone interact. energy: -0.007 local terms energy: -93.600974 where: bonds (distance) C4'-P energy: -16.116 bonds (distance) P-C4' energy: -17.389 flat angles C4'-P-C4' energy: -22.498 flat angles P-C4'-P energy: -17.581 tors. eta vs tors. theta energy: -20.018 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: 472 Temperature: 1.050000 Total energy: -181.501464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.501464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.501464 (E_RNA) where: Base-Base interactions energy: -108.448 where: short stacking energy: -61.352 Base-Backbone interact. energy: -0.087 local terms energy: -72.966225 where: bonds (distance) C4'-P energy: -18.336 bonds (distance) P-C4' energy: -19.443 flat angles C4'-P-C4' energy: -15.891 flat angles P-C4'-P energy: -8.665 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: 10 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -199.597713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.597713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.597713 (E_RNA) where: Base-Base interactions energy: -104.451 where: short stacking energy: -61.349 Base-Backbone interact. energy: -0.108 local terms energy: -95.039035 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -22.580 flat angles C4'-P-C4' energy: -24.813 flat angles P-C4'-P energy: -11.564 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: 6, replica: 2 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -168.940482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.940482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.940482 (E_RNA) where: Base-Base interactions energy: -93.960 where: short stacking energy: -62.236 Base-Backbone interact. energy: -0.092 local terms energy: -74.888118 where: bonds (distance) C4'-P energy: -16.630 bonds (distance) P-C4' energy: -22.875 flat angles C4'-P-C4' energy: -18.136 flat angles P-C4'-P energy: -9.685 tors. eta vs tors. theta energy: -7.562 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: 7, replica: 3 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -154.887633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.887633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.933909 (E_RNA) where: Base-Base interactions energy: -79.055 where: short stacking energy: -53.239 Base-Backbone interact. energy: 0.115 local terms energy: -75.994060 where: bonds (distance) C4'-P energy: -18.454 bonds (distance) P-C4' energy: -19.207 flat angles C4'-P-C4' energy: -13.024 flat angles P-C4'-P energy: -11.524 tors. eta vs tors. theta energy: -13.784 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: 472 Temperature: 1.250000 Total energy: -169.927382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.927382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.095114 (E_RNA) where: Base-Base interactions energy: -93.957 where: short stacking energy: -58.489 Base-Backbone interact. energy: 0.887 local terms energy: -77.025459 where: bonds (distance) C4'-P energy: -11.773 bonds (distance) P-C4' energy: -16.454 flat angles C4'-P-C4' energy: -22.502 flat angles P-C4'-P energy: -10.907 tors. eta vs tors. theta energy: -15.390 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: 9, replica: 7 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -147.874682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.874682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.918704 (E_RNA) where: Base-Base interactions energy: -80.825 where: short stacking energy: -46.111 Base-Backbone interact. energy: 0.071 local terms energy: -67.164848 where: bonds (distance) C4'-P energy: -17.625 bonds (distance) P-C4' energy: -20.334 flat angles C4'-P-C4' energy: -14.912 flat angles P-C4'-P energy: -7.016 tors. eta vs tors. theta energy: -7.278 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: 472 Temperature: 1.350000 Total energy: -140.123277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.123277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.123277 (E_RNA) where: Base-Base interactions energy: -67.900 where: short stacking energy: -36.477 Base-Backbone interact. energy: -0.102 local terms energy: -72.121560 where: bonds (distance) C4'-P energy: -18.095 bonds (distance) P-C4' energy: -22.928 flat angles C4'-P-C4' energy: -17.071 flat angles P-C4'-P energy: -10.485 tors. eta vs tors. theta energy: -3.543 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: 1, replica: 6 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -225.663156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.663156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.663156 (E_RNA) where: Base-Base interactions energy: -120.726 where: short stacking energy: -82.034 Base-Backbone interact. energy: -0.002 local terms energy: -104.935795 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -22.879 flat angles P-C4'-P energy: -11.132 tors. eta vs tors. theta energy: -23.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -210.649486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.649486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.682959 (E_RNA) where: Base-Base interactions energy: -117.943 where: short stacking energy: -68.773 Base-Backbone interact. energy: -0.055 local terms energy: -92.684517 where: bonds (distance) C4'-P energy: -19.784 bonds (distance) P-C4' energy: -22.078 flat angles C4'-P-C4' energy: -22.200 flat angles P-C4'-P energy: -10.184 tors. eta vs tors. theta energy: -18.438 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: 1 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -203.194974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.194974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.194974 (E_RNA) where: Base-Base interactions energy: -114.075 where: short stacking energy: -67.980 Base-Backbone interact. energy: 0.549 local terms energy: -89.669468 where: bonds (distance) C4'-P energy: -19.941 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -20.851 flat angles P-C4'-P energy: -9.542 tors. eta vs tors. theta energy: -14.877 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: 4, replica: 10 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -211.408080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.408080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.408080 (E_RNA) where: Base-Base interactions energy: -112.499 where: short stacking energy: -70.474 Base-Backbone interact. energy: -0.121 local terms energy: -98.787795 where: bonds (distance) C4'-P energy: -19.137 bonds (distance) P-C4' energy: -20.227 flat angles C4'-P-C4' energy: -23.464 flat angles P-C4'-P energy: -15.033 tors. eta vs tors. theta energy: -20.927 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: 5, replica: 5 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -185.978724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.978724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.032447 (E_RNA) where: Base-Base interactions energy: -104.441 where: short stacking energy: -67.713 Base-Backbone interact. energy: -0.257 local terms energy: -81.335332 where: bonds (distance) C4'-P energy: -18.975 bonds (distance) P-C4' energy: -20.597 flat angles C4'-P-C4' energy: -16.240 flat angles P-C4'-P energy: -11.381 tors. eta vs tors. theta energy: -14.142 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: 6, replica: 2 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -174.228149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.228149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.228149 (E_RNA) where: Base-Base interactions energy: -97.303 where: short stacking energy: -56.286 Base-Backbone interact. energy: -0.802 local terms energy: -76.123712 where: bonds (distance) C4'-P energy: -18.432 bonds (distance) P-C4' energy: -21.474 flat angles C4'-P-C4' energy: -18.488 flat angles P-C4'-P energy: -12.010 tors. eta vs tors. theta energy: -5.720 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: 7, replica: 3 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -149.823145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.823145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.829464 (E_RNA) where: Base-Base interactions energy: -77.151 where: short stacking energy: -47.491 Base-Backbone interact. energy: -0.048 local terms energy: -72.630215 where: bonds (distance) C4'-P energy: -14.819 bonds (distance) P-C4' energy: -24.340 flat angles C4'-P-C4' energy: -14.976 flat angles P-C4'-P energy: -12.006 tors. eta vs tors. theta energy: -6.490 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: 7 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -163.236938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.236938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.261599 (E_RNA) where: Base-Base interactions energy: -81.926 where: short stacking energy: -37.243 Base-Backbone interact. energy: -0.265 local terms energy: -81.070137 where: bonds (distance) C4'-P energy: -16.725 bonds (distance) P-C4' energy: -22.032 flat angles C4'-P-C4' energy: -17.284 flat angles P-C4'-P energy: -14.191 tors. eta vs tors. theta energy: -10.839 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: 8 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -150.834737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.834737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.150214 (E_RNA) where: Base-Base interactions energy: -76.594 where: short stacking energy: -43.774 Base-Backbone interact. energy: -1.056 local terms energy: -73.500160 where: bonds (distance) C4'-P energy: -17.606 bonds (distance) P-C4' energy: -20.829 flat angles C4'-P-C4' energy: -17.538 flat angles P-C4'-P energy: -8.251 tors. eta vs tors. theta energy: -9.276 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: 10, replica: 9 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -139.001518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.001518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.287731 (E_RNA) where: Base-Base interactions energy: -83.977 where: short stacking energy: -47.231 Base-Backbone interact. energy: 0.035 local terms energy: -55.345691 where: bonds (distance) C4'-P energy: -12.011 bonds (distance) P-C4' energy: -17.601 flat angles C4'-P-C4' energy: -7.231 flat angles P-C4'-P energy: -11.994 tors. eta vs tors. theta energy: -6.508 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: 1, replica: 4 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -245.593496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.593496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.598012 (E_RNA) where: Base-Base interactions energy: -140.093 where: short stacking energy: -95.975 Base-Backbone interact. energy: -0.006 local terms energy: -105.498787 where: bonds (distance) C4'-P energy: -19.875 bonds (distance) P-C4' energy: -21.956 flat angles C4'-P-C4' energy: -24.484 flat angles P-C4'-P energy: -15.578 tors. eta vs tors. theta energy: -23.606 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: 6 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -227.268367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.268367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.268367 (E_RNA) where: Base-Base interactions energy: -132.359 where: short stacking energy: -93.514 Base-Backbone interact. energy: -0.002 local terms energy: -94.907091 where: bonds (distance) C4'-P energy: -16.679 bonds (distance) P-C4' energy: -19.442 flat angles C4'-P-C4' energy: -21.376 flat angles P-C4'-P energy: -11.512 tors. eta vs tors. theta energy: -25.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -208.286087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.286087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.288502 (E_RNA) where: Base-Base interactions energy: -120.632 where: short stacking energy: -70.649 Base-Backbone interact. energy: -0.113 local terms energy: -87.542755 where: bonds (distance) C4'-P energy: -20.826 bonds (distance) P-C4' energy: -19.416 flat angles C4'-P-C4' energy: -16.869 flat angles P-C4'-P energy: -13.987 tors. eta vs tors. theta energy: -16.444 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: 474 Temperature: 1.050000 Total energy: -205.942561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.942561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.942561 (E_RNA) where: Base-Base interactions energy: -106.144 where: short stacking energy: -68.573 Base-Backbone interact. energy: -0.025 local terms energy: -99.774462 where: bonds (distance) C4'-P energy: -19.689 bonds (distance) P-C4' energy: -22.292 flat angles C4'-P-C4' energy: -24.398 flat angles P-C4'-P energy: -17.333 tors. eta vs tors. theta energy: -16.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -191.703386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.703386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.703931 (E_RNA) where: Base-Base interactions energy: -109.743 where: short stacking energy: -63.695 Base-Backbone interact. energy: -0.717 local terms energy: -81.244328 where: bonds (distance) C4'-P energy: -18.698 bonds (distance) P-C4' energy: -21.603 flat angles C4'-P-C4' energy: -12.994 flat angles P-C4'-P energy: -11.182 tors. eta vs tors. theta energy: -16.767 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: 2 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -159.856692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.856692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.951913 (E_RNA) where: Base-Base interactions energy: -79.264 where: short stacking energy: -49.991 Base-Backbone interact. energy: 0.544 local terms energy: -81.231782 where: bonds (distance) C4'-P energy: -18.347 bonds (distance) P-C4' energy: -20.985 flat angles C4'-P-C4' energy: -21.676 flat angles P-C4'-P energy: -10.319 tors. eta vs tors. theta energy: -9.904 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: 7 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -172.928723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.928723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.934783 (E_RNA) where: Base-Base interactions energy: -94.218 where: short stacking energy: -63.007 Base-Backbone interact. energy: 0.204 local terms energy: -78.920844 where: bonds (distance) C4'-P energy: -20.267 bonds (distance) P-C4' energy: -19.965 flat angles C4'-P-C4' energy: -15.286 flat angles P-C4'-P energy: -9.857 tors. eta vs tors. theta energy: -13.545 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: 474 Temperature: 1.250000 Total energy: -155.127406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.127406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.127406 (E_RNA) where: Base-Base interactions energy: -86.400 where: short stacking energy: -57.193 Base-Backbone interact. energy: -0.084 local terms energy: -68.643450 where: bonds (distance) C4'-P energy: -16.073 bonds (distance) P-C4' energy: -14.676 flat angles C4'-P-C4' energy: -15.351 flat angles P-C4'-P energy: -11.290 tors. eta vs tors. theta energy: -11.254 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: 9, replica: 9 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -152.557997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.557997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.569766 (E_RNA) where: Base-Base interactions energy: -84.946 where: short stacking energy: -47.221 Base-Backbone interact. energy: -0.215 local terms energy: -67.408403 where: bonds (distance) C4'-P energy: -19.262 bonds (distance) P-C4' energy: -20.754 flat angles C4'-P-C4' energy: -14.399 flat angles P-C4'-P energy: -6.509 tors. eta vs tors. theta energy: -6.485 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: 8 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -147.698640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.698640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.710753 (E_RNA) where: Base-Base interactions energy: -82.018 where: short stacking energy: -47.000 Base-Backbone interact. energy: 0.034 local terms energy: -65.726480 where: bonds (distance) C4'-P energy: -17.225 bonds (distance) P-C4' energy: -13.003 flat angles C4'-P-C4' energy: -12.066 flat angles P-C4'-P energy: -13.605 tors. eta vs tors. theta energy: -9.827 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: 475 Temperature: 0.900000 Total energy: -230.062098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.062098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.062098 (E_RNA) where: Base-Base interactions energy: -127.208 where: short stacking energy: -82.286 Base-Backbone interact. energy: 0.030 local terms energy: -102.883628 where: bonds (distance) C4'-P energy: -19.907 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -22.292 flat angles P-C4'-P energy: -14.287 tors. eta vs tors. theta energy: -22.335 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: 2, replica: 6 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -232.453905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.453905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.453905 (E_RNA) where: Base-Base interactions energy: -133.603 where: short stacking energy: -93.312 Base-Backbone interact. energy: -0.005 local terms energy: -98.845946 where: bonds (distance) C4'-P energy: -19.480 bonds (distance) P-C4' energy: -22.422 flat angles C4'-P-C4' energy: -20.327 flat angles P-C4'-P energy: -10.884 tors. eta vs tors. theta energy: -25.732 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: 3, replica: 1 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -195.436881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.436881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.436881 (E_RNA) where: Base-Base interactions energy: -110.545 where: short stacking energy: -65.694 Base-Backbone interact. energy: -0.370 local terms energy: -84.521122 where: bonds (distance) C4'-P energy: -18.152 bonds (distance) P-C4' energy: -22.850 flat angles C4'-P-C4' energy: -17.132 flat angles P-C4'-P energy: -12.526 tors. eta vs tors. theta energy: -13.861 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: 4, replica: 10 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -201.395246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.395246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.405481 (E_RNA) where: Base-Base interactions energy: -108.621 where: short stacking energy: -63.658 Base-Backbone interact. energy: -0.007 local terms energy: -92.777876 where: bonds (distance) C4'-P energy: -18.124 bonds (distance) P-C4' energy: -19.572 flat angles C4'-P-C4' energy: -19.021 flat angles P-C4'-P energy: -15.455 tors. eta vs tors. theta energy: -20.605 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: 5 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -194.375053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.375053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.375053 (E_RNA) where: Base-Base interactions energy: -99.520 where: short stacking energy: -67.698 Base-Backbone interact. energy: -1.882 local terms energy: -92.973329 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -21.427 flat angles C4'-P-C4' energy: -17.604 flat angles P-C4'-P energy: -14.304 tors. eta vs tors. theta energy: -18.819 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -154.807094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.807094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.846832 (E_RNA) where: Base-Base interactions energy: -81.377 where: short stacking energy: -52.060 Base-Backbone interact. energy: 0.415 local terms energy: -73.884299 where: bonds (distance) C4'-P energy: -20.491 bonds (distance) P-C4' energy: -12.368 flat angles C4'-P-C4' energy: -17.765 flat angles P-C4'-P energy: -12.809 tors. eta vs tors. theta energy: -10.452 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: 7, replica: 2 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -168.387291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.387291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.387291 (E_RNA) where: Base-Base interactions energy: -90.186 where: short stacking energy: -58.333 Base-Backbone interact. energy: -0.265 local terms energy: -77.935618 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -17.410 flat angles C4'-P-C4' energy: -13.498 flat angles P-C4'-P energy: -16.043 tors. eta vs tors. theta energy: -8.464 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: 8, replica: 9 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -152.693577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.693577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.781824 (E_RNA) where: Base-Base interactions energy: -90.717 where: short stacking energy: -50.596 Base-Backbone interact. energy: -0.182 local terms energy: -61.882924 where: bonds (distance) C4'-P energy: -11.889 bonds (distance) P-C4' energy: -13.061 flat angles C4'-P-C4' energy: -18.611 flat angles P-C4'-P energy: -8.718 tors. eta vs tors. theta energy: -9.604 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: 3 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -138.015235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.015235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.167952 (E_RNA) where: Base-Base interactions energy: -70.209 where: short stacking energy: -36.749 Base-Backbone interact. energy: -0.122 local terms energy: -67.836387 where: bonds (distance) C4'-P energy: -19.945 bonds (distance) P-C4' energy: -17.652 flat angles C4'-P-C4' energy: -13.922 flat angles P-C4'-P energy: -10.441 tors. eta vs tors. theta energy: -5.876 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: 10, replica: 8 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -152.384028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.384028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.494262 (E_RNA) where: Base-Base interactions energy: -84.261 where: short stacking energy: -43.903 Base-Backbone interact. energy: -0.304 local terms energy: -67.929058 where: bonds (distance) C4'-P energy: -11.422 bonds (distance) P-C4' energy: -23.003 flat angles C4'-P-C4' energy: -20.765 flat angles P-C4'-P energy: -7.858 tors. eta vs tors. theta energy: -4.881 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: 1, replica: 6 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -219.694144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.694144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.731527 (E_RNA) where: Base-Base interactions energy: -117.574 where: short stacking energy: -70.273 Base-Backbone interact. energy: -0.079 local terms energy: -102.078753 where: bonds (distance) C4'-P energy: -24.122 bonds (distance) P-C4' energy: -20.741 flat angles C4'-P-C4' energy: -18.492 flat angles P-C4'-P energy: -16.067 tors. eta vs tors. theta energy: -22.656 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: 4 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -212.786450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.786450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.786450 (E_RNA) where: Base-Base interactions energy: -119.894 where: short stacking energy: -79.156 Base-Backbone interact. energy: -0.053 local terms energy: -92.839661 where: bonds (distance) C4'-P energy: -18.592 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -23.202 flat angles P-C4'-P energy: -8.685 tors. eta vs tors. theta energy: -17.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -187.896655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.896655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.896655 (E_RNA) where: Base-Base interactions energy: -106.964 where: short stacking energy: -64.489 Base-Backbone interact. energy: -0.103 local terms energy: -80.828960 where: bonds (distance) C4'-P energy: -19.841 bonds (distance) P-C4' energy: -19.805 flat angles C4'-P-C4' energy: -17.619 flat angles P-C4'-P energy: -13.021 tors. eta vs tors. theta energy: -10.542 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: 4, replica: 10 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -195.385411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.385411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.445863 (E_RNA) where: Base-Base interactions energy: -111.637 where: short stacking energy: -71.753 Base-Backbone interact. energy: 0.405 local terms energy: -84.213459 where: bonds (distance) C4'-P energy: -20.151 bonds (distance) P-C4' energy: -17.451 flat angles C4'-P-C4' energy: -17.737 flat angles P-C4'-P energy: -12.413 tors. eta vs tors. theta energy: -16.462 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: 5 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -187.561085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.561085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.748270 (E_RNA) where: Base-Base interactions energy: -103.373 where: short stacking energy: -67.217 Base-Backbone interact. energy: -0.285 local terms energy: -84.091125 where: bonds (distance) C4'-P energy: -18.483 bonds (distance) P-C4' energy: -20.454 flat angles C4'-P-C4' energy: -21.450 flat angles P-C4'-P energy: -9.867 tors. eta vs tors. theta energy: -13.836 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: 6, replica: 7 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -156.343179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.343179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.377143 (E_RNA) where: Base-Base interactions energy: -76.188 where: short stacking energy: -46.115 Base-Backbone interact. energy: 0.103 local terms energy: -80.292064 where: bonds (distance) C4'-P energy: -18.301 bonds (distance) P-C4' energy: -19.921 flat angles C4'-P-C4' energy: -19.376 flat angles P-C4'-P energy: -13.395 tors. eta vs tors. theta energy: -9.298 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: 9 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -154.365238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.365238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.390189 (E_RNA) where: Base-Base interactions energy: -78.552 where: short stacking energy: -36.105 Base-Backbone interact. energy: -0.213 local terms energy: -75.624914 where: bonds (distance) C4'-P energy: -19.588 bonds (distance) P-C4' energy: -19.478 flat angles C4'-P-C4' energy: -17.969 flat angles P-C4'-P energy: -14.481 tors. eta vs tors. theta energy: -4.109 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: 2 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -162.664055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.664055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.680926 (E_RNA) where: Base-Base interactions energy: -80.942 where: short stacking energy: -49.437 Base-Backbone interact. energy: -0.084 local terms energy: -81.655010 where: bonds (distance) C4'-P energy: -21.042 bonds (distance) P-C4' energy: -18.259 flat angles C4'-P-C4' energy: -18.970 flat angles P-C4'-P energy: -15.931 tors. eta vs tors. theta energy: -7.454 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: 8 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -158.960177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.960177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.965144 (E_RNA) where: Base-Base interactions energy: -85.350 where: short stacking energy: -51.763 Base-Backbone interact. energy: 0.027 local terms energy: -73.642294 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -20.660 flat angles C4'-P-C4' energy: -13.895 flat angles P-C4'-P energy: -13.796 tors. eta vs tors. theta energy: -4.952 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: 3 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -129.680650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.680650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.747630 (E_RNA) where: Base-Base interactions energy: -65.451 where: short stacking energy: -41.387 Base-Backbone interact. energy: -0.608 local terms energy: -63.688885 where: bonds (distance) C4'-P energy: -19.443 bonds (distance) P-C4' energy: -13.708 flat angles C4'-P-C4' energy: -16.135 flat angles P-C4'-P energy: -11.207 tors. eta vs tors. theta energy: -3.196 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: 6 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -227.904717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.904717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.983722 (E_RNA) where: Base-Base interactions energy: -129.738 where: short stacking energy: -71.219 Base-Backbone interact. energy: -0.110 local terms energy: -98.136178 where: bonds (distance) C4'-P energy: -16.814 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -22.436 flat angles P-C4'-P energy: -14.896 tors. eta vs tors. theta energy: -19.420 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: 2, replica: 4 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -221.786176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.786176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.821028 (E_RNA) where: Base-Base interactions energy: -123.357 where: short stacking energy: -80.632 Base-Backbone interact. energy: -0.092 local terms energy: -98.372012 where: bonds (distance) C4'-P energy: -18.702 bonds (distance) P-C4' energy: -22.698 flat angles C4'-P-C4' energy: -22.626 flat angles P-C4'-P energy: -12.954 tors. eta vs tors. theta energy: -21.392 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: 1 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -190.150794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.150794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.150794 (E_RNA) where: Base-Base interactions energy: -96.137 where: short stacking energy: -66.209 Base-Backbone interact. energy: -0.066 local terms energy: -93.947328 where: bonds (distance) C4'-P energy: -18.112 bonds (distance) P-C4' energy: -22.174 flat angles C4'-P-C4' energy: -22.674 flat angles P-C4'-P energy: -12.818 tors. eta vs tors. theta energy: -18.169 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: 5 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -186.872670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.872670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.872670 (E_RNA) where: Base-Base interactions energy: -85.185 where: short stacking energy: -58.075 Base-Backbone interact. energy: -0.286 local terms energy: -101.401364 where: bonds (distance) C4'-P energy: -22.818 bonds (distance) P-C4' energy: -23.336 flat angles C4'-P-C4' energy: -23.578 flat angles P-C4'-P energy: -14.915 tors. eta vs tors. theta energy: -16.754 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: 5, replica: 10 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -181.737472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.737472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.783744 (E_RNA) where: Base-Base interactions energy: -106.273 where: short stacking energy: -59.865 Base-Backbone interact. energy: -0.073 local terms energy: -75.437100 where: bonds (distance) C4'-P energy: -18.148 bonds (distance) P-C4' energy: -16.823 flat angles C4'-P-C4' energy: -21.015 flat angles P-C4'-P energy: -7.976 tors. eta vs tors. theta energy: -11.476 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: 9 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -187.459040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.459040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.546848 (E_RNA) where: Base-Base interactions energy: -111.018 where: short stacking energy: -62.668 Base-Backbone interact. energy: -0.360 local terms energy: -76.168438 where: bonds (distance) C4'-P energy: -15.387 bonds (distance) P-C4' energy: -16.864 flat angles C4'-P-C4' energy: -15.123 flat angles P-C4'-P energy: -10.397 tors. eta vs tors. theta energy: -18.398 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: 7 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -174.311995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.311995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.311995 (E_RNA) where: Base-Base interactions energy: -105.342 where: short stacking energy: -58.122 Base-Backbone interact. energy: 1.687 local terms energy: -70.657211 where: bonds (distance) C4'-P energy: -16.326 bonds (distance) P-C4' energy: -13.691 flat angles C4'-P-C4' energy: -20.578 flat angles P-C4'-P energy: -7.841 tors. eta vs tors. theta energy: -12.222 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: 8, replica: 2 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -143.814156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.814156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.814156 (E_RNA) where: Base-Base interactions energy: -69.605 where: short stacking energy: -42.273 Base-Backbone interact. energy: -0.312 local terms energy: -73.897156 where: bonds (distance) C4'-P energy: -17.585 bonds (distance) P-C4' energy: -24.375 flat angles C4'-P-C4' energy: -21.191 flat angles P-C4'-P energy: -5.774 tors. eta vs tors. theta energy: -4.972 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: 8 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -138.416540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.416540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.416540 (E_RNA) where: Base-Base interactions energy: -77.481 where: short stacking energy: -43.807 Base-Backbone interact. energy: -0.736 local terms energy: -60.198964 where: bonds (distance) C4'-P energy: -12.752 bonds (distance) P-C4' energy: -17.146 flat angles C4'-P-C4' energy: -14.540 flat angles P-C4'-P energy: -10.715 tors. eta vs tors. theta energy: -5.046 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: 10, replica: 3 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -131.594695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.594695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.626595 (E_RNA) where: Base-Base interactions energy: -71.494 where: short stacking energy: -38.833 Base-Backbone interact. energy: 1.142 local terms energy: -61.273934 where: bonds (distance) C4'-P energy: -13.718 bonds (distance) P-C4' energy: -18.900 flat angles C4'-P-C4' energy: -20.833 flat angles P-C4'-P energy: -6.521 tors. eta vs tors. theta energy: -1.303 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: 4 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -231.447964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.447964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.469816 (E_RNA) where: Base-Base interactions energy: -129.223 where: short stacking energy: -83.960 Base-Backbone interact. energy: -0.292 local terms energy: -101.954382 where: bonds (distance) C4'-P energy: -19.917 bonds (distance) P-C4' energy: -19.163 flat angles C4'-P-C4' energy: -23.852 flat angles P-C4'-P energy: -16.525 tors. eta vs tors. theta energy: -22.498 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: 6 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -215.541301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.541301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.546170 (E_RNA) where: Base-Base interactions energy: -127.098 where: short stacking energy: -86.040 Base-Backbone interact. energy: -0.033 local terms energy: -88.414622 where: bonds (distance) C4'-P energy: -15.906 bonds (distance) P-C4' energy: -17.639 flat angles C4'-P-C4' energy: -20.936 flat angles P-C4'-P energy: -13.281 tors. eta vs tors. theta energy: -20.653 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: 1 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -199.380348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.380348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.401558 (E_RNA) where: Base-Base interactions energy: -101.404 where: short stacking energy: -68.306 Base-Backbone interact. energy: -0.289 local terms energy: -97.708115 where: bonds (distance) C4'-P energy: -17.622 bonds (distance) P-C4' energy: -21.365 flat angles C4'-P-C4' energy: -22.227 flat angles P-C4'-P energy: -20.388 tors. eta vs tors. theta energy: -16.107 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: 478 Temperature: 1.050000 Total energy: -208.419340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.419340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.443878 (E_RNA) where: Base-Base interactions energy: -116.392 where: short stacking energy: -70.177 Base-Backbone interact. energy: -0.085 local terms energy: -91.966332 where: bonds (distance) C4'-P energy: -19.163 bonds (distance) P-C4' energy: -22.402 flat angles C4'-P-C4' energy: -21.659 flat angles P-C4'-P energy: -10.314 tors. eta vs tors. theta energy: -18.428 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: 9 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -198.106396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.106396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.106396 (E_RNA) where: Base-Base interactions energy: -110.884 where: short stacking energy: -70.054 Base-Backbone interact. energy: -0.061 local terms energy: -87.161442 where: bonds (distance) C4'-P energy: -21.924 bonds (distance) P-C4' energy: -14.617 flat angles C4'-P-C4' energy: -19.345 flat angles P-C4'-P energy: -11.810 tors. eta vs tors. theta energy: -19.466 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: 6, replica: 10 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -187.736067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.736067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.774095 (E_RNA) where: Base-Base interactions energy: -109.132 where: short stacking energy: -64.748 Base-Backbone interact. energy: -0.220 local terms energy: -78.422015 where: bonds (distance) C4'-P energy: -17.003 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -14.991 flat angles P-C4'-P energy: -10.792 tors. eta vs tors. theta energy: -16.352 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: 7, replica: 2 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -162.634490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.634490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.792270 (E_RNA) where: Base-Base interactions energy: -84.690 where: short stacking energy: -39.586 Base-Backbone interact. energy: -0.354 local terms energy: -77.748707 where: bonds (distance) C4'-P energy: -12.978 bonds (distance) P-C4' energy: -20.510 flat angles C4'-P-C4' energy: -23.605 flat angles P-C4'-P energy: -14.821 tors. eta vs tors. theta energy: -5.835 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: 8, replica: 7 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -149.828601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.828601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.828601 (E_RNA) where: Base-Base interactions energy: -80.618 where: short stacking energy: -46.038 Base-Backbone interact. energy: -0.381 local terms energy: -68.829487 where: bonds (distance) C4'-P energy: -17.091 bonds (distance) P-C4' energy: -11.245 flat angles C4'-P-C4' energy: -19.004 flat angles P-C4'-P energy: -12.780 tors. eta vs tors. theta energy: -8.709 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: 9, replica: 3 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -128.096453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.096453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.096453 (E_RNA) where: Base-Base interactions energy: -56.176 where: short stacking energy: -28.870 Base-Backbone interact. energy: -0.744 local terms energy: -71.175850 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -19.974 flat angles C4'-P-C4' energy: -17.340 flat angles P-C4'-P energy: -11.075 tors. eta vs tors. theta energy: 0.591 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: 10, replica: 8 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -140.115680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.115680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.316526 (E_RNA) where: Base-Base interactions energy: -70.318 where: short stacking energy: -43.383 Base-Backbone interact. energy: 0.858 local terms energy: -70.856646 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -21.967 flat angles C4'-P-C4' energy: -18.439 flat angles P-C4'-P energy: -8.126 tors. eta vs tors. theta energy: -2.511 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: 1, replica: 4 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -222.230436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.230436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.230436 (E_RNA) where: Base-Base interactions energy: -120.240 where: short stacking energy: -76.604 Base-Backbone interact. energy: 0.345 local terms energy: -102.335577 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -21.929 flat angles C4'-P-C4' energy: -21.512 flat angles P-C4'-P energy: -15.006 tors. eta vs tors. theta energy: -21.330 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: 2, replica: 6 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -212.756412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.756412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.756412 (E_RNA) where: Base-Base interactions energy: -125.217 where: short stacking energy: -84.189 Base-Backbone interact. energy: -0.077 local terms energy: -87.462734 where: bonds (distance) C4'-P energy: -16.545 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -19.282 flat angles P-C4'-P energy: -12.855 tors. eta vs tors. theta energy: -16.288 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: 3, replica: 1 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -181.778840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.778840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.778840 (E_RNA) where: Base-Base interactions energy: -97.000 where: short stacking energy: -66.479 Base-Backbone interact. energy: -0.007 local terms energy: -84.771749 where: bonds (distance) C4'-P energy: -18.135 bonds (distance) P-C4' energy: -19.105 flat angles C4'-P-C4' energy: -20.760 flat angles P-C4'-P energy: -14.140 tors. eta vs tors. theta energy: -12.632 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: 4, replica: 9 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -210.163769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.163769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.187234 (E_RNA) where: Base-Base interactions energy: -128.234 where: short stacking energy: -80.555 Base-Backbone interact. energy: -0.033 local terms energy: -81.920668 where: bonds (distance) C4'-P energy: -18.330 bonds (distance) P-C4' energy: -20.723 flat angles C4'-P-C4' energy: -19.639 flat angles P-C4'-P energy: -5.019 tors. eta vs tors. theta energy: -18.209 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: 479 Temperature: 1.100000 Total energy: -198.716489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.716489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.775929 (E_RNA) where: Base-Base interactions energy: -111.430 where: short stacking energy: -71.089 Base-Backbone interact. energy: -0.032 local terms energy: -87.313921 where: bonds (distance) C4'-P energy: -18.122 bonds (distance) P-C4' energy: -18.886 flat angles C4'-P-C4' energy: -17.770 flat angles P-C4'-P energy: -13.105 tors. eta vs tors. theta energy: -19.431 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: 2 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -184.126127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.126127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.126127 (E_RNA) where: Base-Base interactions energy: -105.584 where: short stacking energy: -60.499 Base-Backbone interact. energy: 0.109 local terms energy: -78.650347 where: bonds (distance) C4'-P energy: -16.282 bonds (distance) P-C4' energy: -22.048 flat angles C4'-P-C4' energy: -18.313 flat angles P-C4'-P energy: -8.828 tors. eta vs tors. theta energy: -13.180 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: 7, replica: 10 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -192.294905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.294905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.343765 (E_RNA) where: Base-Base interactions energy: -99.783 where: short stacking energy: -68.974 Base-Backbone interact. energy: -0.212 local terms energy: -92.348369 where: bonds (distance) C4'-P energy: -16.247 bonds (distance) P-C4' energy: -20.311 flat angles C4'-P-C4' energy: -23.061 flat angles P-C4'-P energy: -17.990 tors. eta vs tors. theta energy: -14.739 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: 3 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -158.454473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.454473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.454473 (E_RNA) where: Base-Base interactions energy: -82.535 where: short stacking energy: -43.246 Base-Backbone interact. energy: -0.296 local terms energy: -75.623439 where: bonds (distance) C4'-P energy: -19.066 bonds (distance) P-C4' energy: -16.524 flat angles C4'-P-C4' energy: -19.820 flat angles P-C4'-P energy: -14.863 tors. eta vs tors. theta energy: -5.350 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: 9, replica: 7 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -147.646889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.646889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.746324 (E_RNA) where: Base-Base interactions energy: -83.642 where: short stacking energy: -57.879 Base-Backbone interact. energy: -0.025 local terms energy: -64.079445 where: bonds (distance) C4'-P energy: -14.210 bonds (distance) P-C4' energy: -18.946 flat angles C4'-P-C4' energy: -17.020 flat angles P-C4'-P energy: -6.055 tors. eta vs tors. theta energy: -7.848 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: 8 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -138.817645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.817645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.836887 (E_RNA) where: Base-Base interactions energy: -70.267 where: short stacking energy: -46.135 Base-Backbone interact. energy: -0.321 local terms energy: -68.249299 where: bonds (distance) C4'-P energy: -13.694 bonds (distance) P-C4' energy: -22.184 flat angles C4'-P-C4' energy: -15.319 flat angles P-C4'-P energy: -9.983 tors. eta vs tors. theta energy: -7.070 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: 6 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -211.517944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.517944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.523527 (E_RNA) where: Base-Base interactions energy: -116.150 where: short stacking energy: -74.608 Base-Backbone interact. energy: -0.101 local terms energy: -95.272397 where: bonds (distance) C4'-P energy: -20.126 bonds (distance) P-C4' energy: -22.017 flat angles C4'-P-C4' energy: -20.909 flat angles P-C4'-P energy: -14.468 tors. eta vs tors. theta energy: -17.752 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: 4 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -204.798209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.798209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.824600 (E_RNA) where: Base-Base interactions energy: -111.649 where: short stacking energy: -66.047 Base-Backbone interact. energy: -0.119 local terms energy: -93.056221 where: bonds (distance) C4'-P energy: -17.871 bonds (distance) P-C4' energy: -21.630 flat angles C4'-P-C4' energy: -24.257 flat angles P-C4'-P energy: -16.694 tors. eta vs tors. theta energy: -12.604 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: 9 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -228.925706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.925706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.925706 (E_RNA) where: Base-Base interactions energy: -134.459 where: short stacking energy: -82.000 Base-Backbone interact. energy: 0.538 local terms energy: -95.004283 where: bonds (distance) C4'-P energy: -19.954 bonds (distance) P-C4' energy: -19.327 flat angles C4'-P-C4' energy: -19.813 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -18.191 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: 4, replica: 1 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -173.332163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.332163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.354421 (E_RNA) where: Base-Base interactions energy: -82.915 where: short stacking energy: -55.005 Base-Backbone interact. energy: -0.271 local terms energy: -90.168818 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -20.337 flat angles P-C4'-P energy: -15.929 tors. eta vs tors. theta energy: -8.936 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: 5 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -183.426876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.426876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.426876 (E_RNA) where: Base-Base interactions energy: -95.914 where: short stacking energy: -50.706 Base-Backbone interact. energy: -0.062 local terms energy: -87.450103 where: bonds (distance) C4'-P energy: -20.119 bonds (distance) P-C4' energy: -18.982 flat angles C4'-P-C4' energy: -24.464 flat angles P-C4'-P energy: -10.633 tors. eta vs tors. theta energy: -13.252 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: 6, replica: 2 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -177.740885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.740885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.807617 (E_RNA) where: Base-Base interactions energy: -92.283 where: short stacking energy: -60.280 Base-Backbone interact. energy: -0.577 local terms energy: -84.946884 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -20.722 flat angles C4'-P-C4' energy: -21.324 flat angles P-C4'-P energy: -10.789 tors. eta vs tors. theta energy: -8.471 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: 3 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -158.940383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.940383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.014894 (E_RNA) where: Base-Base interactions energy: -81.965 where: short stacking energy: -48.085 Base-Backbone interact. energy: -0.069 local terms energy: -76.981166 where: bonds (distance) C4'-P energy: -18.604 bonds (distance) P-C4' energy: -16.103 flat angles C4'-P-C4' energy: -17.083 flat angles P-C4'-P energy: -13.510 tors. eta vs tors. theta energy: -11.680 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: 10 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -157.475869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.475869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.498386 (E_RNA) where: Base-Base interactions energy: -87.365 where: short stacking energy: -42.962 Base-Backbone interact. energy: 0.546 local terms energy: -70.679977 where: bonds (distance) C4'-P energy: -20.990 bonds (distance) P-C4' energy: -18.895 flat angles C4'-P-C4' energy: -16.129 flat angles P-C4'-P energy: -6.119 tors. eta vs tors. theta energy: -8.546 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: 480 Temperature: 1.300000 Total energy: -139.680599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.680599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.691969 (E_RNA) where: Base-Base interactions energy: -59.782 where: short stacking energy: -34.441 Base-Backbone interact. energy: 0.313 local terms energy: -80.223275 where: bonds (distance) C4'-P energy: -21.108 bonds (distance) P-C4' energy: -16.007 flat angles C4'-P-C4' energy: -19.616 flat angles P-C4'-P energy: -18.285 tors. eta vs tors. theta energy: -5.208 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: 7 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -146.473601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.473601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.473601 (E_RNA) where: Base-Base interactions energy: -66.517 where: short stacking energy: -39.832 Base-Backbone interact. energy: -0.225 local terms energy: -79.731821 where: bonds (distance) C4'-P energy: -23.927 bonds (distance) P-C4' energy: -21.442 flat angles C4'-P-C4' energy: -12.272 flat angles P-C4'-P energy: -14.588 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: 1, replica: 6 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -208.538586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.538586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.538586 (E_RNA) where: Base-Base interactions energy: -116.531 where: short stacking energy: -72.186 Base-Backbone interact. energy: -0.369 local terms energy: -91.639098 where: bonds (distance) C4'-P energy: -22.255 bonds (distance) P-C4' energy: -17.013 flat angles C4'-P-C4' energy: -20.025 flat angles P-C4'-P energy: -17.332 tors. eta vs tors. theta energy: -15.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -219.535115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.535115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.761455 (E_RNA) where: Base-Base interactions energy: -127.187 where: short stacking energy: -83.431 Base-Backbone interact. energy: -0.172 local terms energy: -92.402758 where: bonds (distance) C4'-P energy: -18.915 bonds (distance) P-C4' energy: -16.784 flat angles C4'-P-C4' energy: -22.487 flat angles P-C4'-P energy: -13.997 tors. eta vs tors. theta energy: -20.220 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: 4 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -236.364362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.364362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.540170 (E_RNA) where: Base-Base interactions energy: -130.334 where: short stacking energy: -87.510 Base-Backbone interact. energy: -0.272 local terms energy: -105.933653 where: bonds (distance) C4'-P energy: -20.553 bonds (distance) P-C4' energy: -21.485 flat angles C4'-P-C4' energy: -24.497 flat angles P-C4'-P energy: -15.396 tors. eta vs tors. theta energy: -24.003 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: 4, replica: 5 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -197.312277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.312277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.321173 (E_RNA) where: Base-Base interactions energy: -107.851 where: short stacking energy: -66.363 Base-Backbone interact. energy: -0.222 local terms energy: -89.248602 where: bonds (distance) C4'-P energy: -19.473 bonds (distance) P-C4' energy: -19.787 flat angles C4'-P-C4' energy: -20.520 flat angles P-C4'-P energy: -14.532 tors. eta vs tors. theta energy: -14.937 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: 1 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -177.257149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.257149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.257149 (E_RNA) where: Base-Base interactions energy: -92.809 where: short stacking energy: -64.973 Base-Backbone interact. energy: -0.022 local terms energy: -84.425955 where: bonds (distance) C4'-P energy: -18.335 bonds (distance) P-C4' energy: -14.575 flat angles C4'-P-C4' energy: -19.083 flat angles P-C4'-P energy: -14.778 tors. eta vs tors. theta energy: -17.656 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -171.646916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.646916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.663118 (E_RNA) where: Base-Base interactions energy: -89.822 where: short stacking energy: -60.470 Base-Backbone interact. energy: 0.144 local terms energy: -81.985098 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -21.993 flat angles C4'-P-C4' energy: -18.726 flat angles P-C4'-P energy: -9.509 tors. eta vs tors. theta energy: -9.704 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: 3 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -155.258494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.258494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.411413 (E_RNA) where: Base-Base interactions energy: -82.446 where: short stacking energy: -48.797 Base-Backbone interact. energy: -0.106 local terms energy: -72.859189 where: bonds (distance) C4'-P energy: -16.980 bonds (distance) P-C4' energy: -21.933 flat angles C4'-P-C4' energy: -15.197 flat angles P-C4'-P energy: -8.548 tors. eta vs tors. theta energy: -10.201 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: 481 Temperature: 1.250000 Total energy: -145.948528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.948528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.948528 (E_RNA) where: Base-Base interactions energy: -78.703 where: short stacking energy: -45.152 Base-Backbone interact. energy: 0.176 local terms energy: -67.421292 where: bonds (distance) C4'-P energy: -16.575 bonds (distance) P-C4' energy: -20.131 flat angles C4'-P-C4' energy: -14.868 flat angles P-C4'-P energy: -9.312 tors. eta vs tors. theta energy: -6.536 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: 9, replica: 10 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -162.982054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.982054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.009207 (E_RNA) where: Base-Base interactions energy: -86.352 where: short stacking energy: -55.537 Base-Backbone interact. energy: -0.305 local terms energy: -76.351998 where: bonds (distance) C4'-P energy: -14.554 bonds (distance) P-C4' energy: -19.745 flat angles C4'-P-C4' energy: -16.438 flat angles P-C4'-P energy: -11.625 tors. eta vs tors. theta energy: -13.990 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: 7 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -142.519403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.519403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.549486 (E_RNA) where: Base-Base interactions energy: -60.781 where: short stacking energy: -34.493 Base-Backbone interact. energy: 0.071 local terms energy: -81.838507 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -19.222 flat angles C4'-P-C4' energy: -18.753 flat angles P-C4'-P energy: -14.626 tors. eta vs tors. theta energy: -5.293 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: 9 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -227.720323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.720323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.720323 (E_RNA) where: Base-Base interactions energy: -122.840 where: short stacking energy: -74.018 Base-Backbone interact. energy: -0.090 local terms energy: -104.790040 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -22.506 flat angles C4'-P-C4' energy: -16.948 flat angles P-C4'-P energy: -19.969 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: 6 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -223.008509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.008509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.027822 (E_RNA) where: Base-Base interactions energy: -120.869 where: short stacking energy: -79.011 Base-Backbone interact. energy: 0.180 local terms energy: -102.339362 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -20.481 flat angles C4'-P-C4' energy: -23.313 flat angles P-C4'-P energy: -15.567 tors. eta vs tors. theta energy: -20.324 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: 5 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -212.670959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.670959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.783817 (E_RNA) where: Base-Base interactions energy: -113.716 where: short stacking energy: -75.478 Base-Backbone interact. energy: -0.138 local terms energy: -98.930179 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -18.503 flat angles C4'-P-C4' energy: -23.626 flat angles P-C4'-P energy: -12.185 tors. eta vs tors. theta energy: -22.130 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: 4 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -198.989860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.989860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.001415 (E_RNA) where: Base-Base interactions energy: -108.443 where: short stacking energy: -68.504 Base-Backbone interact. energy: -0.020 local terms energy: -90.537604 where: bonds (distance) C4'-P energy: -20.453 bonds (distance) P-C4' energy: -21.633 flat angles C4'-P-C4' energy: -15.471 flat angles P-C4'-P energy: -16.631 tors. eta vs tors. theta energy: -16.349 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: 482 Temperature: 1.100000 Total energy: -154.910704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.910704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.910704 (E_RNA) where: Base-Base interactions energy: -68.624 where: short stacking energy: -40.484 Base-Backbone interact. energy: -0.216 local terms energy: -86.070096 where: bonds (distance) C4'-P energy: -21.154 bonds (distance) P-C4' energy: -22.362 flat angles C4'-P-C4' energy: -20.808 flat angles P-C4'-P energy: -14.819 tors. eta vs tors. theta energy: -6.927 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: 6, replica: 1 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -163.269449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.269449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.443005 (E_RNA) where: Base-Base interactions energy: -90.668 where: short stacking energy: -49.840 Base-Backbone interact. energy: -0.058 local terms energy: -72.716996 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -16.572 flat angles C4'-P-C4' energy: -23.179 flat angles P-C4'-P energy: -9.857 tors. eta vs tors. theta energy: -1.901 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: 7, replica: 8 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -173.469462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.469462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.469462 (E_RNA) where: Base-Base interactions energy: -89.674 where: short stacking energy: -46.878 Base-Backbone interact. energy: -0.162 local terms energy: -83.633568 where: bonds (distance) C4'-P energy: -17.453 bonds (distance) P-C4' energy: -18.658 flat angles C4'-P-C4' energy: -19.569 flat angles P-C4'-P energy: -16.680 tors. eta vs tors. theta energy: -11.273 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: 8, replica: 3 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -148.475684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.475684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.515458 (E_RNA) where: Base-Base interactions energy: -83.312 where: short stacking energy: -52.670 Base-Backbone interact. energy: -1.087 local terms energy: -64.116023 where: bonds (distance) C4'-P energy: -12.699 bonds (distance) P-C4' energy: -21.223 flat angles C4'-P-C4' energy: -15.378 flat angles P-C4'-P energy: -7.265 tors. eta vs tors. theta energy: -7.551 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: 7 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -147.855942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.855942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.855942 (E_RNA) where: Base-Base interactions energy: -71.944 where: short stacking energy: -41.008 Base-Backbone interact. energy: -0.239 local terms energy: -75.673128 where: bonds (distance) C4'-P energy: -11.309 bonds (distance) P-C4' energy: -23.642 flat angles C4'-P-C4' energy: -21.269 flat angles P-C4'-P energy: -13.391 tors. eta vs tors. theta energy: -6.062 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: 10, replica: 10 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -158.438873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.438873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.439519 (E_RNA) where: Base-Base interactions energy: -88.960 where: short stacking energy: -48.325 Base-Backbone interact. energy: -0.433 local terms energy: -69.046187 where: bonds (distance) C4'-P energy: -16.600 bonds (distance) P-C4' energy: -13.627 flat angles C4'-P-C4' energy: -18.009 flat angles P-C4'-P energy: -14.154 tors. eta vs tors. theta energy: -6.657 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: 9 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -218.708207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.708207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.708207 (E_RNA) where: Base-Base interactions energy: -128.055 where: short stacking energy: -81.536 Base-Backbone interact. energy: -0.170 local terms energy: -90.483667 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -15.566 flat angles C4'-P-C4' energy: -18.830 flat angles P-C4'-P energy: -13.766 tors. eta vs tors. theta energy: -21.457 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: 2, replica: 6 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -235.821669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.821669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.821669 (E_RNA) where: Base-Base interactions energy: -128.436 where: short stacking energy: -86.836 Base-Backbone interact. energy: -0.002 local terms energy: -107.383953 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -22.254 flat angles C4'-P-C4' energy: -23.089 flat angles P-C4'-P energy: -13.492 tors. eta vs tors. theta energy: -25.709 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: 5 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -192.841610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.841610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.841610 (E_RNA) where: Base-Base interactions energy: -93.889 where: short stacking energy: -60.488 Base-Backbone interact. energy: -0.319 local terms energy: -98.634186 where: bonds (distance) C4'-P energy: -21.526 bonds (distance) P-C4' energy: -26.478 flat angles C4'-P-C4' energy: -22.632 flat angles P-C4'-P energy: -14.089 tors. eta vs tors. theta energy: -13.910 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: 4, replica: 2 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -182.798764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.798764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.798764 (E_RNA) where: Base-Base interactions energy: -104.913 where: short stacking energy: -65.428 Base-Backbone interact. energy: -0.085 local terms energy: -77.800586 where: bonds (distance) C4'-P energy: -18.836 bonds (distance) P-C4' energy: -15.849 flat angles C4'-P-C4' energy: -15.213 flat angles P-C4'-P energy: -14.584 tors. eta vs tors. theta energy: -13.319 Dist. restrs. and SS energy: 0.000 (S_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: 483 Temperature: 1.100000 Total energy: -190.970964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.970964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.007239 (E_RNA) where: Base-Base interactions energy: -112.183 where: short stacking energy: -70.490 Base-Backbone interact. energy: -0.071 local terms energy: -78.754113 where: bonds (distance) C4'-P energy: -13.123 bonds (distance) P-C4' energy: -20.957 flat angles C4'-P-C4' energy: -20.793 flat angles P-C4'-P energy: -12.675 tors. eta vs tors. theta energy: -11.207 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: 8 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -176.116284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.116284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.125950 (E_RNA) where: Base-Base interactions energy: -100.049 where: short stacking energy: -66.718 Base-Backbone interact. energy: 1.942 local terms energy: -78.018435 where: bonds (distance) C4'-P energy: -19.468 bonds (distance) P-C4' energy: -17.092 flat angles C4'-P-C4' energy: -12.537 flat angles P-C4'-P energy: -10.199 tors. eta vs tors. theta energy: -18.722 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: 1 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -165.812244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.812244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.844695 (E_RNA) where: Base-Base interactions energy: -90.438 where: short stacking energy: -48.868 Base-Backbone interact. energy: -0.301 local terms energy: -75.105783 where: bonds (distance) C4'-P energy: -19.576 bonds (distance) P-C4' energy: -22.060 flat angles C4'-P-C4' energy: -20.654 flat angles P-C4'-P energy: -9.292 tors. eta vs tors. theta energy: -3.524 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: 8, replica: 3 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -143.409146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.409146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.689887 (E_RNA) where: Base-Base interactions energy: -68.803 where: short stacking energy: -41.451 Base-Backbone interact. energy: 0.652 local terms energy: -75.538364 where: bonds (distance) C4'-P energy: -19.941 bonds (distance) P-C4' energy: -18.455 flat angles C4'-P-C4' energy: -16.685 flat angles P-C4'-P energy: -11.794 tors. eta vs tors. theta energy: -8.663 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: 7 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -144.576555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.576555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.854348 (E_RNA) where: Base-Base interactions energy: -76.055 where: short stacking energy: -51.364 Base-Backbone interact. energy: -0.030 local terms energy: -68.769307 where: bonds (distance) C4'-P energy: -10.842 bonds (distance) P-C4' energy: -20.308 flat angles C4'-P-C4' energy: -22.587 flat angles P-C4'-P energy: -10.899 tors. eta vs tors. theta energy: -4.134 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -124.635227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.635227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.097812 (E_RNA) where: Base-Base interactions energy: -63.373 where: short stacking energy: -36.272 Base-Backbone interact. energy: -0.052 local terms energy: -61.673043 where: bonds (distance) C4'-P energy: -16.915 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -11.268 flat angles P-C4'-P energy: -10.029 tors. eta vs tors. theta energy: -7.045 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -225.284512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.284512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.316659 (E_RNA) where: Base-Base interactions energy: -125.658 where: short stacking energy: -85.431 Base-Backbone interact. energy: -0.069 local terms energy: -99.589791 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -20.869 flat angles C4'-P-C4' energy: -23.873 flat angles P-C4'-P energy: -8.742 tors. eta vs tors. theta energy: -24.909 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: 6 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -208.189410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.189410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.189410 (E_RNA) where: Base-Base interactions energy: -123.317 where: short stacking energy: -76.396 Base-Backbone interact. energy: -0.046 local terms energy: -84.826787 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -19.852 flat angles C4'-P-C4' energy: -19.288 flat angles P-C4'-P energy: -11.669 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: 3, replica: 2 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -203.829252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.829252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.894428 (E_RNA) where: Base-Base interactions energy: -111.957 where: short stacking energy: -67.146 Base-Backbone interact. energy: 0.479 local terms energy: -92.416165 where: bonds (distance) C4'-P energy: -21.063 bonds (distance) P-C4' energy: -22.302 flat angles C4'-P-C4' energy: -17.468 flat angles P-C4'-P energy: -16.261 tors. eta vs tors. theta energy: -15.322 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: 5 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -214.421531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.421531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.421531 (E_RNA) where: Base-Base interactions energy: -125.191 where: short stacking energy: -84.790 Base-Backbone interact. energy: -0.021 local terms energy: -89.209844 where: bonds (distance) C4'-P energy: -17.569 bonds (distance) P-C4' energy: -19.487 flat angles C4'-P-C4' energy: -20.206 flat angles P-C4'-P energy: -11.402 tors. eta vs tors. theta energy: -20.546 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: 8 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -183.163882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.163882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.163882 (E_RNA) where: Base-Base interactions energy: -97.220 where: short stacking energy: -65.383 Base-Backbone interact. energy: -0.169 local terms energy: -85.775009 where: bonds (distance) C4'-P energy: -22.300 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -20.193 flat angles P-C4'-P energy: -12.208 tors. eta vs tors. theta energy: -10.631 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: 6, replica: 4 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -177.354149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.354149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.472332 (E_RNA) where: Base-Base interactions energy: -96.125 where: short stacking energy: -59.663 Base-Backbone interact. energy: -0.036 local terms energy: -81.311251 where: bonds (distance) C4'-P energy: -19.116 bonds (distance) P-C4' energy: -11.599 flat angles C4'-P-C4' energy: -18.252 flat angles P-C4'-P energy: -17.010 tors. eta vs tors. theta energy: -15.335 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: 7, replica: 3 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -160.303308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.303308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.352215 (E_RNA) where: Base-Base interactions energy: -85.282 where: short stacking energy: -40.675 Base-Backbone interact. energy: -0.304 local terms energy: -74.765756 where: bonds (distance) C4'-P energy: -18.377 bonds (distance) P-C4' energy: -21.367 flat angles C4'-P-C4' energy: -18.720 flat angles P-C4'-P energy: -9.383 tors. eta vs tors. theta energy: -6.918 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: 1 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -155.245148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.245148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.281444 (E_RNA) where: Base-Base interactions energy: -86.380 where: short stacking energy: -47.210 Base-Backbone interact. energy: -0.364 local terms energy: -68.537249 where: bonds (distance) C4'-P energy: -14.975 bonds (distance) P-C4' energy: -16.475 flat angles C4'-P-C4' energy: -19.219 flat angles P-C4'-P energy: -13.475 tors. eta vs tors. theta energy: -4.394 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: 10 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -151.863026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.863026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.863026 (E_RNA) where: Base-Base interactions energy: -78.054 where: short stacking energy: -45.451 Base-Backbone interact. energy: -0.432 local terms energy: -73.377130 where: bonds (distance) C4'-P energy: -20.304 bonds (distance) P-C4' energy: -18.931 flat angles C4'-P-C4' energy: -15.824 flat angles P-C4'-P energy: -11.804 tors. eta vs tors. theta energy: -6.514 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: 10, replica: 7 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -131.732700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.732700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.732700 (E_RNA) where: Base-Base interactions energy: -65.370 where: short stacking energy: -42.315 Base-Backbone interact. energy: -0.047 local terms energy: -66.315609 where: bonds (distance) C4'-P energy: -13.510 bonds (distance) P-C4' energy: -17.178 flat angles C4'-P-C4' energy: -14.815 flat angles P-C4'-P energy: -13.686 tors. eta vs tors. theta energy: -7.127 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -231.702341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.702341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.702341 (E_RNA) where: Base-Base interactions energy: -123.912 where: short stacking energy: -81.220 Base-Backbone interact. energy: -0.100 local terms energy: -107.690300 where: bonds (distance) C4'-P energy: -20.656 bonds (distance) P-C4' energy: -21.889 flat angles C4'-P-C4' energy: -22.332 flat angles P-C4'-P energy: -14.552 tors. eta vs tors. theta energy: -28.261 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: 2, replica: 2 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -221.103830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.103830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.123369 (E_RNA) where: Base-Base interactions energy: -128.142 where: short stacking energy: -85.334 Base-Backbone interact. energy: 0.054 local terms energy: -93.035441 where: bonds (distance) C4'-P energy: -18.057 bonds (distance) P-C4' energy: -20.701 flat angles C4'-P-C4' energy: -22.603 flat angles P-C4'-P energy: -13.054 tors. eta vs tors. theta energy: -18.620 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: 6 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -209.585677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.585677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.887201 (E_RNA) where: Base-Base interactions energy: -117.100 where: short stacking energy: -74.537 Base-Backbone interact. energy: -0.008 local terms energy: -92.778938 where: bonds (distance) C4'-P energy: -17.833 bonds (distance) P-C4' energy: -18.774 flat angles C4'-P-C4' energy: -22.707 flat angles P-C4'-P energy: -16.697 tors. eta vs tors. theta energy: -16.767 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: 4, replica: 8 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -185.929924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.929924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.998751 (E_RNA) where: Base-Base interactions energy: -93.733 where: short stacking energy: -60.441 Base-Backbone interact. energy: -0.185 local terms energy: -92.080608 where: bonds (distance) C4'-P energy: -20.808 bonds (distance) P-C4' energy: -16.312 flat angles C4'-P-C4' energy: -22.810 flat angles P-C4'-P energy: -11.429 tors. eta vs tors. theta energy: -20.721 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: 5, replica: 5 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -179.531182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.531182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.556369 (E_RNA) where: Base-Base interactions energy: -103.780 where: short stacking energy: -75.601 Base-Backbone interact. energy: -0.475 local terms energy: -75.300814 where: bonds (distance) C4'-P energy: -21.597 bonds (distance) P-C4' energy: -19.610 flat angles C4'-P-C4' energy: -19.679 flat angles P-C4'-P energy: -7.274 tors. eta vs tors. theta energy: -7.141 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: 3 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -176.524221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.524221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.524221 (E_RNA) where: Base-Base interactions energy: -103.063 where: short stacking energy: -53.659 Base-Backbone interact. energy: -0.230 local terms energy: -73.231265 where: bonds (distance) C4'-P energy: -17.125 bonds (distance) P-C4' energy: -18.388 flat angles C4'-P-C4' energy: -12.585 flat angles P-C4'-P energy: -14.316 tors. eta vs tors. theta energy: -10.817 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: 7, replica: 4 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -181.878223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.878223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.878223 (E_RNA) where: Base-Base interactions energy: -100.571 where: short stacking energy: -55.276 Base-Backbone interact. energy: 0.136 local terms energy: -81.442878 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -20.832 flat angles C4'-P-C4' energy: -16.841 flat angles P-C4'-P energy: -7.019 tors. eta vs tors. theta energy: -13.614 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: 8, replica: 10 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -160.142233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.142233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.246924 (E_RNA) where: Base-Base interactions energy: -78.597 where: short stacking energy: -39.919 Base-Backbone interact. energy: 0.065 local terms energy: -81.715049 where: bonds (distance) C4'-P energy: -17.856 bonds (distance) P-C4' energy: -19.355 flat angles C4'-P-C4' energy: -21.696 flat angles P-C4'-P energy: -16.166 tors. eta vs tors. theta energy: -6.642 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: 485 Temperature: 1.300000 Total energy: -163.047056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.047056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.087391 (E_RNA) where: Base-Base interactions energy: -80.126 where: short stacking energy: -54.613 Base-Backbone interact. energy: -0.154 local terms energy: -82.807257 where: bonds (distance) C4'-P energy: -16.293 bonds (distance) P-C4' energy: -16.920 flat angles C4'-P-C4' energy: -20.550 flat angles P-C4'-P energy: -14.400 tors. eta vs tors. theta energy: -14.645 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: 7 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -126.497932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.497932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.497932 (E_RNA) where: Base-Base interactions energy: -61.518 where: short stacking energy: -31.429 Base-Backbone interact. energy: 0.951 local terms energy: -65.931864 where: bonds (distance) C4'-P energy: -20.673 bonds (distance) P-C4' energy: -18.761 flat angles C4'-P-C4' energy: -16.317 flat angles P-C4'-P energy: -12.116 tors. eta vs tors. theta energy: 1.935 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: 1, replica: 2 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -227.104884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.104884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.104884 (E_RNA) where: Base-Base interactions energy: -123.417 where: short stacking energy: -86.957 Base-Backbone interact. energy: 0.563 local terms energy: -104.250993 where: bonds (distance) C4'-P energy: -22.176 bonds (distance) P-C4' energy: -19.893 flat angles C4'-P-C4' energy: -24.613 flat angles P-C4'-P energy: -17.117 tors. eta vs tors. theta energy: -20.452 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: 2, replica: 9 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -235.602181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.602181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.613603 (E_RNA) where: Base-Base interactions energy: -129.537 where: short stacking energy: -86.639 Base-Backbone interact. energy: -0.008 local terms energy: -106.068327 where: bonds (distance) C4'-P energy: -23.886 bonds (distance) P-C4' energy: -19.679 flat angles C4'-P-C4' energy: -25.227 flat angles P-C4'-P energy: -15.936 tors. eta vs tors. theta energy: -21.340 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: 486 Temperature: 1.000000 Total energy: -211.220341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.220341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.220341 (E_RNA) where: Base-Base interactions energy: -121.529 where: short stacking energy: -62.825 Base-Backbone interact. energy: -0.352 local terms energy: -89.339875 where: bonds (distance) C4'-P energy: -20.675 bonds (distance) P-C4' energy: -18.679 flat angles C4'-P-C4' energy: -23.728 flat angles P-C4'-P energy: -13.589 tors. eta vs tors. theta energy: -12.669 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: 4, replica: 6 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -164.198192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.198192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.200450 (E_RNA) where: Base-Base interactions energy: -87.572 where: short stacking energy: -58.492 Base-Backbone interact. energy: -0.049 local terms energy: -76.579030 where: bonds (distance) C4'-P energy: -18.839 bonds (distance) P-C4' energy: -22.735 flat angles C4'-P-C4' energy: -19.291 flat angles P-C4'-P energy: -8.466 tors. eta vs tors. theta energy: -7.249 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: 3 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -178.221811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.221811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.221811 (E_RNA) where: Base-Base interactions energy: -96.690 where: short stacking energy: -61.707 Base-Backbone interact. energy: 0.457 local terms energy: -81.988975 where: bonds (distance) C4'-P energy: -23.393 bonds (distance) P-C4' energy: -20.533 flat angles C4'-P-C4' energy: -13.943 flat angles P-C4'-P energy: -12.225 tors. eta vs tors. theta energy: -11.895 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: 6, replica: 5 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -183.623452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.623452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.641530 (E_RNA) where: Base-Base interactions energy: -108.952 where: short stacking energy: -60.096 Base-Backbone interact. energy: -0.193 local terms energy: -74.496305 where: bonds (distance) C4'-P energy: -20.300 bonds (distance) P-C4' energy: -15.017 flat angles C4'-P-C4' energy: -18.668 flat angles P-C4'-P energy: -8.361 tors. eta vs tors. theta energy: -12.150 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: 486 Temperature: 1.200000 Total energy: -168.051859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.051859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.096576 (E_RNA) where: Base-Base interactions energy: -80.072 where: short stacking energy: -48.532 Base-Backbone interact. energy: 0.033 local terms energy: -88.057341 where: bonds (distance) C4'-P energy: -19.655 bonds (distance) P-C4' energy: -14.537 flat angles C4'-P-C4' energy: -21.677 flat angles P-C4'-P energy: -15.547 tors. eta vs tors. theta energy: -16.642 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: 4 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -155.490153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.490153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.490153 (E_RNA) where: Base-Base interactions energy: -80.488 where: short stacking energy: -49.670 Base-Backbone interact. energy: -0.174 local terms energy: -74.828665 where: bonds (distance) C4'-P energy: -16.626 bonds (distance) P-C4' energy: -21.785 flat angles C4'-P-C4' energy: -16.236 flat angles P-C4'-P energy: -12.976 tors. eta vs tors. theta energy: -7.206 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: 9, replica: 1 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -158.620042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.620042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.901900 (E_RNA) where: Base-Base interactions energy: -87.380 where: short stacking energy: -39.362 Base-Backbone interact. energy: -0.167 local terms energy: -71.354416 where: bonds (distance) C4'-P energy: -13.223 bonds (distance) P-C4' energy: -15.864 flat angles C4'-P-C4' energy: -16.459 flat angles P-C4'-P energy: -10.494 tors. eta vs tors. theta energy: -15.314 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: 7 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -139.048915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.048915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.144491 (E_RNA) where: Base-Base interactions energy: -70.984 where: short stacking energy: -38.097 Base-Backbone interact. energy: -0.183 local terms energy: -67.977615 where: bonds (distance) C4'-P energy: -15.859 bonds (distance) P-C4' energy: -18.821 flat angles C4'-P-C4' energy: -17.622 flat angles P-C4'-P energy: -9.951 tors. eta vs tors. theta energy: -5.724 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: 2 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -225.442249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.442249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.455783 (E_RNA) where: Base-Base interactions energy: -124.728 where: short stacking energy: -80.608 Base-Backbone interact. energy: -0.096 local terms energy: -100.632109 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -21.891 flat angles C4'-P-C4' energy: -20.475 flat angles P-C4'-P energy: -14.744 tors. eta vs tors. theta energy: -20.675 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: 487 Temperature: 0.950000 Total energy: -238.538874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.538874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.538874 (E_RNA) where: Base-Base interactions energy: -134.559 where: short stacking energy: -86.561 Base-Backbone interact. energy: -0.018 local terms energy: -103.961917 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -18.693 flat angles C4'-P-C4' energy: -19.712 flat angles P-C4'-P energy: -18.068 tors. eta vs tors. theta energy: -26.103 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: 3, replica: 8 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -221.431852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.431852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.441466 (E_RNA) where: Base-Base interactions energy: -126.505 where: short stacking energy: -83.752 Base-Backbone interact. energy: -0.584 local terms energy: -94.352357 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -19.343 flat angles C4'-P-C4' energy: -18.853 flat angles P-C4'-P energy: -11.508 tors. eta vs tors. theta energy: -23.416 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: 3 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -182.424186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.424186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.435358 (E_RNA) where: Base-Base interactions energy: -99.613 where: short stacking energy: -56.643 Base-Backbone interact. energy: -0.308 local terms energy: -82.514464 where: bonds (distance) C4'-P energy: -15.712 bonds (distance) P-C4' energy: -19.490 flat angles C4'-P-C4' energy: -21.403 flat angles P-C4'-P energy: -15.868 tors. eta vs tors. theta energy: -10.041 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: 6 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -176.889455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.889455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.889455 (E_RNA) where: Base-Base interactions energy: -106.346 where: short stacking energy: -68.609 Base-Backbone interact. energy: 0.484 local terms energy: -71.027414 where: bonds (distance) C4'-P energy: -9.591 bonds (distance) P-C4' energy: -16.830 flat angles C4'-P-C4' energy: -20.258 flat angles P-C4'-P energy: -11.112 tors. eta vs tors. theta energy: -13.237 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: 5 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -164.479129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.479129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.479129 (E_RNA) where: Base-Base interactions energy: -84.867 where: short stacking energy: -48.635 Base-Backbone interact. energy: -0.361 local terms energy: -79.251465 where: bonds (distance) C4'-P energy: -20.040 bonds (distance) P-C4' energy: -23.494 flat angles C4'-P-C4' energy: -18.538 flat angles P-C4'-P energy: -7.402 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: 7, replica: 10 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -170.439994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.439994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.439994 (E_RNA) where: Base-Base interactions energy: -94.482 where: short stacking energy: -64.349 Base-Backbone interact. energy: 0.009 local terms energy: -75.967147 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -18.800 flat angles C4'-P-C4' energy: -16.504 flat angles P-C4'-P energy: -5.739 tors. eta vs tors. theta energy: -12.441 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: 1 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -165.440928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.440928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.440928 (E_RNA) where: Base-Base interactions energy: -80.326 where: short stacking energy: -45.291 Base-Backbone interact. energy: -0.169 local terms energy: -84.945455 where: bonds (distance) C4'-P energy: -22.419 bonds (distance) P-C4' energy: -23.752 flat angles C4'-P-C4' energy: -18.777 flat angles P-C4'-P energy: -11.981 tors. eta vs tors. theta energy: -8.017 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: 9, replica: 4 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -138.274642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.274642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.362324 (E_RNA) where: Base-Base interactions energy: -72.792 where: short stacking energy: -46.006 Base-Backbone interact. energy: 0.914 local terms energy: -66.483635 where: bonds (distance) C4'-P energy: -12.616 bonds (distance) P-C4' energy: -16.000 flat angles C4'-P-C4' energy: -16.127 flat angles P-C4'-P energy: -14.651 tors. eta vs tors. theta energy: -7.091 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: 10, replica: 7 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -140.878950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.878950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.903124 (E_RNA) where: Base-Base interactions energy: -75.954 where: short stacking energy: -40.786 Base-Backbone interact. energy: -0.261 local terms energy: -64.688738 where: bonds (distance) C4'-P energy: -15.350 bonds (distance) P-C4' energy: -17.282 flat angles C4'-P-C4' energy: -22.111 flat angles P-C4'-P energy: 0.613 tors. eta vs tors. theta energy: -10.559 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: 2 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -230.237168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.237168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.293805 (E_RNA) where: Base-Base interactions energy: -127.713 where: short stacking energy: -85.063 Base-Backbone interact. energy: -0.124 local terms energy: -102.456858 where: bonds (distance) C4'-P energy: -18.016 bonds (distance) P-C4' energy: -22.669 flat angles C4'-P-C4' energy: -21.033 flat angles P-C4'-P energy: -16.708 tors. eta vs tors. theta energy: -24.030 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: 488 Temperature: 0.950000 Total energy: -233.612696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.612696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.720433 (E_RNA) where: Base-Base interactions energy: -130.173 where: short stacking energy: -85.398 Base-Backbone interact. energy: -0.082 local terms energy: -103.464862 where: bonds (distance) C4'-P energy: -17.282 bonds (distance) P-C4' energy: -21.789 flat angles C4'-P-C4' energy: -21.896 flat angles P-C4'-P energy: -17.675 tors. eta vs tors. theta energy: -24.823 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: 3, replica: 8 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -207.519085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.519085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.519085 (E_RNA) where: Base-Base interactions energy: -108.887 where: short stacking energy: -67.016 Base-Backbone interact. energy: -0.002 local terms energy: -98.629857 where: bonds (distance) C4'-P energy: -20.587 bonds (distance) P-C4' energy: -20.178 flat angles C4'-P-C4' energy: -20.047 flat angles P-C4'-P energy: -15.757 tors. eta vs tors. theta energy: -22.061 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: 4, replica: 3 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -195.963002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.963002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.005588 (E_RNA) where: Base-Base interactions energy: -106.259 where: short stacking energy: -79.415 Base-Backbone interact. energy: -0.126 local terms energy: -89.620872 where: bonds (distance) C4'-P energy: -14.478 bonds (distance) P-C4' energy: -22.564 flat angles C4'-P-C4' energy: -17.393 flat angles P-C4'-P energy: -17.484 tors. eta vs tors. theta energy: -17.702 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: 5 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -187.386770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.386770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.386770 (E_RNA) where: Base-Base interactions energy: -97.799 where: short stacking energy: -49.806 Base-Backbone interact. energy: -0.295 local terms energy: -89.293321 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -22.511 flat angles C4'-P-C4' energy: -14.953 flat angles P-C4'-P energy: -16.028 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: 6, replica: 6 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -161.982167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.982167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.093384 (E_RNA) where: Base-Base interactions energy: -83.670 where: short stacking energy: -44.588 Base-Backbone interact. energy: -0.292 local terms energy: -78.131506 where: bonds (distance) C4'-P energy: -19.378 bonds (distance) P-C4' energy: -21.830 flat angles C4'-P-C4' energy: -18.341 flat angles P-C4'-P energy: -12.836 tors. eta vs tors. theta energy: -5.746 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: 7, replica: 10 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -183.162225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.162225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.162225 (E_RNA) where: Base-Base interactions energy: -98.890 where: short stacking energy: -58.791 Base-Backbone interact. energy: -0.159 local terms energy: -84.113209 where: bonds (distance) C4'-P energy: -22.408 bonds (distance) P-C4' energy: -21.396 flat angles C4'-P-C4' energy: -17.951 flat angles P-C4'-P energy: -10.476 tors. eta vs tors. theta energy: -11.881 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: 8, replica: 1 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -136.985443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.985443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.985443 (E_RNA) where: Base-Base interactions energy: -71.485 where: short stacking energy: -42.692 Base-Backbone interact. energy: -0.104 local terms energy: -65.395917 where: bonds (distance) C4'-P energy: -14.836 bonds (distance) P-C4' energy: -14.474 flat angles C4'-P-C4' energy: -12.659 flat angles P-C4'-P energy: -15.655 tors. eta vs tors. theta energy: -7.772 Dist. restrs. and SS energy: -0.000 (S_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: 488 Temperature: 1.300000 Total energy: -134.089626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.089626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.275830 (E_RNA) where: Base-Base interactions energy: -63.120 where: short stacking energy: -40.437 Base-Backbone interact. energy: -0.178 local terms energy: -70.977999 where: bonds (distance) C4'-P energy: -16.256 bonds (distance) P-C4' energy: -19.929 flat angles C4'-P-C4' energy: -21.258 flat angles P-C4'-P energy: -8.023 tors. eta vs tors. theta energy: -5.513 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: 10, replica: 4 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -147.281587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.281587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.386451 (E_RNA) where: Base-Base interactions energy: -73.392 where: short stacking energy: -45.211 Base-Backbone interact. energy: -0.451 local terms energy: -73.543850 where: bonds (distance) C4'-P energy: -15.196 bonds (distance) P-C4' energy: -21.029 flat angles C4'-P-C4' energy: -21.098 flat angles P-C4'-P energy: -8.810 tors. eta vs tors. theta energy: -7.410 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: 1, replica: 2 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -221.809027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.809027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.813550 (E_RNA) where: Base-Base interactions energy: -125.326 where: short stacking energy: -75.949 Base-Backbone interact. energy: -0.111 local terms energy: -96.376604 where: bonds (distance) C4'-P energy: -20.021 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -23.946 flat angles P-C4'-P energy: -13.828 tors. eta vs tors. theta energy: -14.448 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: 8 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -202.406797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.406797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.428823 (E_RNA) where: Base-Base interactions energy: -113.212 where: short stacking energy: -66.931 Base-Backbone interact. energy: -0.250 local terms energy: -88.967104 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -19.450 flat angles C4'-P-C4' energy: -21.612 flat angles P-C4'-P energy: -9.582 tors. eta vs tors. theta energy: -17.570 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: 3, replica: 9 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -224.427186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.427186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.438442 (E_RNA) where: Base-Base interactions energy: -124.402 where: short stacking energy: -83.250 Base-Backbone interact. energy: 0.298 local terms energy: -100.335284 where: bonds (distance) C4'-P energy: -22.659 bonds (distance) P-C4' energy: -19.090 flat angles C4'-P-C4' energy: -18.749 flat angles P-C4'-P energy: -11.839 tors. eta vs tors. theta energy: -27.998 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: 489 Temperature: 1.050000 Total energy: -199.859489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.859489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.136156 (E_RNA) where: Base-Base interactions energy: -110.511 where: short stacking energy: -68.796 Base-Backbone interact. energy: 0.508 local terms energy: -90.132503 where: bonds (distance) C4'-P energy: -20.371 bonds (distance) P-C4' energy: -17.892 flat angles C4'-P-C4' energy: -15.300 flat angles P-C4'-P energy: -15.833 tors. eta vs tors. theta energy: -20.736 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: 5, replica: 3 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -191.819624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.819624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.898873 (E_RNA) where: Base-Base interactions energy: -104.636 where: short stacking energy: -62.922 Base-Backbone interact. energy: -0.514 local terms energy: -86.748611 where: bonds (distance) C4'-P energy: -16.507 bonds (distance) P-C4' energy: -18.493 flat angles C4'-P-C4' energy: -19.881 flat angles P-C4'-P energy: -16.833 tors. eta vs tors. theta energy: -15.034 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: 6 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -172.263879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.263879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.318577 (E_RNA) where: Base-Base interactions energy: -81.821 where: short stacking energy: -47.499 Base-Backbone interact. energy: 0.838 local terms energy: -91.335444 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -24.717 flat angles C4'-P-C4' energy: -19.874 flat angles P-C4'-P energy: -13.988 tors. eta vs tors. theta energy: -9.579 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: 10 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -149.187385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.187385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.189973 (E_RNA) where: Base-Base interactions energy: -71.984 where: short stacking energy: -41.567 Base-Backbone interact. energy: -0.206 local terms energy: -77.000284 where: bonds (distance) C4'-P energy: -19.391 bonds (distance) P-C4' energy: -22.016 flat angles C4'-P-C4' energy: -18.990 flat angles P-C4'-P energy: -11.261 tors. eta vs tors. theta energy: -5.342 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: 7 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -164.979351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.979351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.110772 (E_RNA) where: Base-Base interactions energy: -86.344 where: short stacking energy: -53.709 Base-Backbone interact. energy: -0.059 local terms energy: -78.707511 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -16.070 flat angles C4'-P-C4' energy: -20.033 flat angles P-C4'-P energy: -9.654 tors. eta vs tors. theta energy: -10.708 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: 9, replica: 1 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -156.833568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.833568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.833568 (E_RNA) where: Base-Base interactions energy: -86.385 where: short stacking energy: -40.982 Base-Backbone interact. energy: -0.200 local terms energy: -70.248447 where: bonds (distance) C4'-P energy: -16.521 bonds (distance) P-C4' energy: -18.670 flat angles C4'-P-C4' energy: -19.332 flat angles P-C4'-P energy: -9.407 tors. eta vs tors. theta energy: -6.318 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: 10, replica: 4 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -142.098628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.098628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.169920 (E_RNA) where: Base-Base interactions energy: -64.285 where: short stacking energy: -37.947 Base-Backbone interact. energy: -0.313 local terms energy: -77.572079 where: bonds (distance) C4'-P energy: -20.247 bonds (distance) P-C4' energy: -16.588 flat angles C4'-P-C4' energy: -17.266 flat angles P-C4'-P energy: -15.657 tors. eta vs tors. theta energy: -7.814 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: 490 Temperature: 0.900000 Total energy: -223.980032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.980032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.985477 (E_RNA) where: Base-Base interactions energy: -131.619 where: short stacking energy: -81.640 Base-Backbone interact. energy: 0.890 local terms energy: -93.256691 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -16.104 flat angles C4'-P-C4' energy: -21.293 flat angles P-C4'-P energy: -14.401 tors. eta vs tors. theta energy: -20.246 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: 8 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -216.354529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.354529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.359459 (E_RNA) where: Base-Base interactions energy: -123.447 where: short stacking energy: -78.733 Base-Backbone interact. energy: -0.030 local terms energy: -92.882123 where: bonds (distance) C4'-P energy: -15.827 bonds (distance) P-C4' energy: -24.967 flat angles C4'-P-C4' energy: -22.577 flat angles P-C4'-P energy: -13.274 tors. eta vs tors. theta energy: -16.237 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: 5 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -218.152893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.152893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.196963 (E_RNA) where: Base-Base interactions energy: -121.851 where: short stacking energy: -72.455 Base-Backbone interact. energy: -0.086 local terms energy: -96.259667 where: bonds (distance) C4'-P energy: -22.995 bonds (distance) P-C4' energy: -21.653 flat angles C4'-P-C4' energy: -20.481 flat angles P-C4'-P energy: -12.061 tors. eta vs tors. theta energy: -19.069 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: 4, replica: 9 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -207.214049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.214049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.256632 (E_RNA) where: Base-Base interactions energy: -110.357 where: short stacking energy: -74.133 Base-Backbone interact. energy: -0.059 local terms energy: -96.840481 where: bonds (distance) C4'-P energy: -20.690 bonds (distance) P-C4' energy: -21.691 flat angles C4'-P-C4' energy: -22.087 flat angles P-C4'-P energy: -12.733 tors. eta vs tors. theta energy: -19.639 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: 490 Temperature: 1.100000 Total energy: -162.095516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.095516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.095776 (E_RNA) where: Base-Base interactions energy: -82.921 where: short stacking energy: -57.416 Base-Backbone interact. energy: -0.535 local terms energy: -78.640090 where: bonds (distance) C4'-P energy: -20.662 bonds (distance) P-C4' energy: -17.761 flat angles C4'-P-C4' energy: -22.669 flat angles P-C4'-P energy: -13.046 tors. eta vs tors. theta energy: -4.501 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: 6, replica: 3 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -183.188186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.188186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.536687 (E_RNA) where: Base-Base interactions energy: -102.322 where: short stacking energy: -61.559 Base-Backbone interact. energy: -0.097 local terms energy: -81.117380 where: bonds (distance) C4'-P energy: -14.405 bonds (distance) P-C4' energy: -21.725 flat angles C4'-P-C4' energy: -17.983 flat angles P-C4'-P energy: -11.424 tors. eta vs tors. theta energy: -15.580 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: 7, replica: 7 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -163.771104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.771104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.786881 (E_RNA) where: Base-Base interactions energy: -83.345 where: short stacking energy: -46.146 Base-Backbone interact. energy: -0.247 local terms energy: -80.194642 where: bonds (distance) C4'-P energy: -17.991 bonds (distance) P-C4' energy: -21.374 flat angles C4'-P-C4' energy: -22.408 flat angles P-C4'-P energy: -7.335 tors. eta vs tors. theta energy: -11.086 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: 10 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -157.546186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.546186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.664092 (E_RNA) where: Base-Base interactions energy: -91.811 where: short stacking energy: -57.128 Base-Backbone interact. energy: -0.435 local terms energy: -65.417970 where: bonds (distance) C4'-P energy: -14.065 bonds (distance) P-C4' energy: -19.800 flat angles C4'-P-C4' energy: -13.429 flat angles P-C4'-P energy: -6.647 tors. eta vs tors. theta energy: -11.478 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: 9, replica: 4 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -147.204331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.204331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.276062 (E_RNA) where: Base-Base interactions energy: -72.083 where: short stacking energy: -38.196 Base-Backbone interact. energy: -0.324 local terms energy: -74.868548 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -22.980 flat angles C4'-P-C4' energy: -17.289 flat angles P-C4'-P energy: -10.892 tors. eta vs tors. theta energy: -2.401 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: 1 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -143.861827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.861827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.861827 (E_RNA) where: Base-Base interactions energy: -71.928 where: short stacking energy: -45.479 Base-Backbone interact. energy: -0.161 local terms energy: -71.773012 where: bonds (distance) C4'-P energy: -12.187 bonds (distance) P-C4' energy: -16.681 flat angles C4'-P-C4' energy: -19.774 flat angles P-C4'-P energy: -14.852 tors. eta vs tors. theta energy: -8.278 Dist. restrs. and SS energy: -0.000 (S_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: 491 Temperature: 0.900000 Total energy: -221.686087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.686087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.691858 (E_RNA) where: Base-Base interactions energy: -122.612 where: short stacking energy: -81.120 Base-Backbone interact. energy: -0.050 local terms energy: -99.029298 where: bonds (distance) C4'-P energy: -19.824 bonds (distance) P-C4' energy: -21.692 flat angles C4'-P-C4' energy: -22.365 flat angles P-C4'-P energy: -15.784 tors. eta vs tors. theta energy: -19.364 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: 491 Temperature: 0.950000 Total energy: -220.934289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.934289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.949193 (E_RNA) where: Base-Base interactions energy: -127.336 where: short stacking energy: -75.317 Base-Backbone interact. energy: 1.175 local terms energy: -94.788083 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -22.464 flat angles C4'-P-C4' energy: -21.117 flat angles P-C4'-P energy: -13.151 tors. eta vs tors. theta energy: -17.478 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: 491 Temperature: 1.000000 Total energy: -208.605381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.605381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.612658 (E_RNA) where: Base-Base interactions energy: -113.549 where: short stacking energy: -68.616 Base-Backbone interact. energy: -0.032 local terms energy: -95.031234 where: bonds (distance) C4'-P energy: -24.296 bonds (distance) P-C4' energy: -20.961 flat angles C4'-P-C4' energy: -22.125 flat angles P-C4'-P energy: -12.123 tors. eta vs tors. theta energy: -15.527 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: 9 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -204.145532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.145532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.165557 (E_RNA) where: Base-Base interactions energy: -108.849 where: short stacking energy: -72.909 Base-Backbone interact. energy: -0.116 local terms energy: -95.200096 where: bonds (distance) C4'-P energy: -17.617 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -25.267 flat angles P-C4'-P energy: -12.507 tors. eta vs tors. theta energy: -16.815 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: 6 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -178.675972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.675972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.675972 (E_RNA) where: Base-Base interactions energy: -95.273 where: short stacking energy: -57.262 Base-Backbone interact. energy: -0.216 local terms energy: -83.187590 where: bonds (distance) C4'-P energy: -16.068 bonds (distance) P-C4' energy: -20.053 flat angles C4'-P-C4' energy: -24.240 flat angles P-C4'-P energy: -8.224 tors. eta vs tors. theta energy: -14.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -169.505760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.505760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.505760 (E_RNA) where: Base-Base interactions energy: -91.821 where: short stacking energy: -60.494 Base-Backbone interact. energy: 0.643 local terms energy: -78.327334 where: bonds (distance) C4'-P energy: -17.481 bonds (distance) P-C4' energy: -17.009 flat angles C4'-P-C4' energy: -19.813 flat angles P-C4'-P energy: -11.126 tors. eta vs tors. theta energy: -12.898 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -161.009567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.009567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.211978 (E_RNA) where: Base-Base interactions energy: -82.743 where: short stacking energy: -49.329 Base-Backbone interact. energy: -0.126 local terms energy: -78.342868 where: bonds (distance) C4'-P energy: -20.338 bonds (distance) P-C4' energy: -21.058 flat angles C4'-P-C4' energy: -18.585 flat angles P-C4'-P energy: -9.659 tors. eta vs tors. theta energy: -8.703 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: 8, replica: 10 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -152.507159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.507159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.509551 (E_RNA) where: Base-Base interactions energy: -77.335 where: short stacking energy: -39.246 Base-Backbone interact. energy: -0.427 local terms energy: -74.748306 where: bonds (distance) C4'-P energy: -19.158 bonds (distance) P-C4' energy: -23.941 flat angles C4'-P-C4' energy: -16.246 flat angles P-C4'-P energy: -12.921 tors. eta vs tors. theta energy: -2.483 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: 4 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -141.726674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.726674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.726674 (E_RNA) where: Base-Base interactions energy: -74.449 where: short stacking energy: -45.413 Base-Backbone interact. energy: -0.298 local terms energy: -66.980051 where: bonds (distance) C4'-P energy: -16.286 bonds (distance) P-C4' energy: -19.900 flat angles C4'-P-C4' energy: -10.744 flat angles P-C4'-P energy: -12.823 tors. eta vs tors. theta energy: -7.226 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: 10, replica: 1 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -137.461764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.461764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.650719 (E_RNA) where: Base-Base interactions energy: -66.707 where: short stacking energy: -42.591 Base-Backbone interact. energy: -0.265 local terms energy: -70.678151 where: bonds (distance) C4'-P energy: -7.845 bonds (distance) P-C4' energy: -24.273 flat angles C4'-P-C4' energy: -17.571 flat angles P-C4'-P energy: -14.859 tors. eta vs tors. theta energy: -6.132 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: 1, replica: 2 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -238.718690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.718690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.718690 (E_RNA) where: Base-Base interactions energy: -132.635 where: short stacking energy: -89.920 Base-Backbone interact. energy: -0.111 local terms energy: -105.972352 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -19.723 flat angles C4'-P-C4' energy: -20.657 flat angles P-C4'-P energy: -13.353 tors. eta vs tors. theta energy: -30.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -224.010196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.010196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.010196 (E_RNA) where: Base-Base interactions energy: -121.484 where: short stacking energy: -80.150 Base-Backbone interact. energy: -0.147 local terms energy: -102.379831 where: bonds (distance) C4'-P energy: -23.359 bonds (distance) P-C4' energy: -17.273 flat angles C4'-P-C4' energy: -25.481 flat angles P-C4'-P energy: -14.633 tors. eta vs tors. theta energy: -21.634 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: 3, replica: 5 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -219.673291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.673291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.743220 (E_RNA) where: Base-Base interactions energy: -119.341 where: short stacking energy: -78.368 Base-Backbone interact. energy: -0.259 local terms energy: -100.142877 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -21.733 flat angles C4'-P-C4' energy: -14.742 flat angles P-C4'-P energy: -15.976 tors. eta vs tors. theta energy: -22.282 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: 9 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -225.989329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.989329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.013646 (E_RNA) where: Base-Base interactions energy: -129.514 where: short stacking energy: -89.585 Base-Backbone interact. energy: -0.086 local terms energy: -96.413513 where: bonds (distance) C4'-P energy: -18.164 bonds (distance) P-C4' energy: -22.742 flat angles C4'-P-C4' energy: -18.837 flat angles P-C4'-P energy: -14.390 tors. eta vs tors. theta energy: -22.280 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: 492 Temperature: 1.100000 Total energy: -183.380502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.380502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.382117 (E_RNA) where: Base-Base interactions energy: -102.644 where: short stacking energy: -56.571 Base-Backbone interact. energy: -0.219 local terms energy: -80.519407 where: bonds (distance) C4'-P energy: -16.152 bonds (distance) P-C4' energy: -18.971 flat angles C4'-P-C4' energy: -19.003 flat angles P-C4'-P energy: -16.102 tors. eta vs tors. theta energy: -10.291 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: 492 Temperature: 1.150000 Total energy: -177.533191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.533191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.542747 (E_RNA) where: Base-Base interactions energy: -92.129 where: short stacking energy: -50.504 Base-Backbone interact. energy: -0.515 local terms energy: -84.899001 where: bonds (distance) C4'-P energy: -15.867 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -20.666 flat angles P-C4'-P energy: -12.442 tors. eta vs tors. theta energy: -13.053 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: 492 Temperature: 1.200000 Total energy: -160.793717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.793717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.830128 (E_RNA) where: Base-Base interactions energy: -84.368 where: short stacking energy: -56.852 Base-Backbone interact. energy: -0.184 local terms energy: -76.278618 where: bonds (distance) C4'-P energy: -15.855 bonds (distance) P-C4' energy: -17.748 flat angles C4'-P-C4' energy: -22.250 flat angles P-C4'-P energy: -11.776 tors. eta vs tors. theta energy: -8.649 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: 492 Temperature: 1.250000 Total energy: -158.607186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.607186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.701105 (E_RNA) where: Base-Base interactions energy: -83.242 where: short stacking energy: -49.938 Base-Backbone interact. energy: 1.001 local terms energy: -76.459603 where: bonds (distance) C4'-P energy: -15.022 bonds (distance) P-C4' energy: -22.349 flat angles C4'-P-C4' energy: -20.990 flat angles P-C4'-P energy: -9.787 tors. eta vs tors. theta energy: -8.311 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: 1 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -139.411062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.411062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.117784 (E_RNA) where: Base-Base interactions energy: -74.620 where: short stacking energy: -35.344 Base-Backbone interact. energy: -0.308 local terms energy: -65.189945 where: bonds (distance) C4'-P energy: -14.864 bonds (distance) P-C4' energy: -22.427 flat angles C4'-P-C4' energy: -12.893 flat angles P-C4'-P energy: -11.299 tors. eta vs tors. theta energy: -3.707 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: 10, replica: 4 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -133.341507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.341507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.385514 (E_RNA) where: Base-Base interactions energy: -60.252 where: short stacking energy: -35.829 Base-Backbone interact. energy: 0.682 local terms energy: -73.815804 where: bonds (distance) C4'-P energy: -17.693 bonds (distance) P-C4' energy: -21.828 flat angles C4'-P-C4' energy: -22.271 flat angles P-C4'-P energy: -8.524 tors. eta vs tors. theta energy: -3.500 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: 1, replica: 2 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -238.466774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.466774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.574343 (E_RNA) where: Base-Base interactions energy: -133.982 where: short stacking energy: -84.240 Base-Backbone interact. energy: -0.197 local terms energy: -104.395651 where: bonds (distance) C4'-P energy: -18.629 bonds (distance) P-C4' energy: -22.382 flat angles C4'-P-C4' energy: -23.567 flat angles P-C4'-P energy: -16.998 tors. eta vs tors. theta energy: -22.819 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: 2, replica: 8 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -224.507813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.507813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.507813 (E_RNA) where: Base-Base interactions energy: -128.144 where: short stacking energy: -86.065 Base-Backbone interact. energy: -0.061 local terms energy: -96.302619 where: bonds (distance) C4'-P energy: -19.426 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -19.843 flat angles P-C4'-P energy: -13.559 tors. eta vs tors. theta energy: -23.063 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -196.584286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.584286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.694162 (E_RNA) where: Base-Base interactions energy: -98.793 where: short stacking energy: -64.512 Base-Backbone interact. energy: -0.110 local terms energy: -97.791353 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -19.318 flat angles C4'-P-C4' energy: -20.882 flat angles P-C4'-P energy: -16.144 tors. eta vs tors. theta energy: -20.281 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: 9 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -191.392625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.392625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.417165 (E_RNA) where: Base-Base interactions energy: -107.075 where: short stacking energy: -65.787 Base-Backbone interact. energy: 5.398 local terms energy: -89.740682 where: bonds (distance) C4'-P energy: -17.121 bonds (distance) P-C4' energy: -20.227 flat angles C4'-P-C4' energy: -20.717 flat angles P-C4'-P energy: -14.553 tors. eta vs tors. theta energy: -17.123 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: 6 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -193.416958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.416958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.430022 (E_RNA) where: Base-Base interactions energy: -102.723 where: short stacking energy: -58.987 Base-Backbone interact. energy: -0.073 local terms energy: -90.634759 where: bonds (distance) C4'-P energy: -18.521 bonds (distance) P-C4' energy: -17.696 flat angles C4'-P-C4' energy: -20.613 flat angles P-C4'-P energy: -15.866 tors. eta vs tors. theta energy: -17.939 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: 7 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -194.728570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.728570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.820584 (E_RNA) where: Base-Base interactions energy: -106.516 where: short stacking energy: -59.423 Base-Backbone interact. energy: -0.129 local terms energy: -88.175860 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -22.426 flat angles C4'-P-C4' energy: -18.214 flat angles P-C4'-P energy: -12.482 tors. eta vs tors. theta energy: -11.973 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: 3 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -156.300868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.300868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.300868 (E_RNA) where: Base-Base interactions energy: -92.670 where: short stacking energy: -55.674 Base-Backbone interact. energy: 0.162 local terms energy: -63.793135 where: bonds (distance) C4'-P energy: -18.914 bonds (distance) P-C4' energy: -13.320 flat angles C4'-P-C4' energy: -16.981 flat angles P-C4'-P energy: -4.914 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: 8, replica: 1 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -166.627917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.627917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.627917 (E_RNA) where: Base-Base interactions energy: -102.900 where: short stacking energy: -55.476 Base-Backbone interact. energy: -0.141 local terms energy: -63.587668 where: bonds (distance) C4'-P energy: -16.923 bonds (distance) P-C4' energy: -14.963 flat angles C4'-P-C4' energy: -15.261 flat angles P-C4'-P energy: -5.168 tors. eta vs tors. theta energy: -11.272 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: 9, replica: 10 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -136.739281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.739281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.739281 (E_RNA) where: Base-Base interactions energy: -70.044 where: short stacking energy: -42.395 Base-Backbone interact. energy: -0.016 local terms energy: -66.679086 where: bonds (distance) C4'-P energy: -17.159 bonds (distance) P-C4' energy: -16.163 flat angles C4'-P-C4' energy: -21.443 flat angles P-C4'-P energy: -7.491 tors. eta vs tors. theta energy: -4.424 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: 10, replica: 4 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -139.876765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.876765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.894349 (E_RNA) where: Base-Base interactions energy: -70.183 where: short stacking energy: -36.961 Base-Backbone interact. energy: -0.945 local terms energy: -68.766046 where: bonds (distance) C4'-P energy: -21.281 bonds (distance) P-C4' energy: -14.145 flat angles C4'-P-C4' energy: -10.520 flat angles P-C4'-P energy: -15.687 tors. eta vs tors. theta energy: -7.133 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: 2 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -230.584018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.584018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.584018 (E_RNA) where: Base-Base interactions energy: -125.333 where: short stacking energy: -84.517 Base-Backbone interact. energy: -0.063 local terms energy: -105.188058 where: bonds (distance) C4'-P energy: -21.366 bonds (distance) P-C4' energy: -23.269 flat angles C4'-P-C4' energy: -20.091 flat angles P-C4'-P energy: -16.772 tors. eta vs tors. theta energy: -23.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -225.708201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.708201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.730992 (E_RNA) where: Base-Base interactions energy: -129.520 where: short stacking energy: -90.336 Base-Backbone interact. energy: -0.050 local terms energy: -96.160752 where: bonds (distance) C4'-P energy: -17.565 bonds (distance) P-C4' energy: -19.324 flat angles C4'-P-C4' energy: -22.643 flat angles P-C4'-P energy: -13.131 tors. eta vs tors. theta energy: -23.498 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: 9 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -193.817970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.817970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.817970 (E_RNA) where: Base-Base interactions energy: -104.187 where: short stacking energy: -67.396 Base-Backbone interact. energy: -0.290 local terms energy: -89.340222 where: bonds (distance) C4'-P energy: -17.762 bonds (distance) P-C4' energy: -24.256 flat angles C4'-P-C4' energy: -20.994 flat angles P-C4'-P energy: -14.193 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: 4, replica: 5 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -195.330960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.330960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.459248 (E_RNA) where: Base-Base interactions energy: -98.656 where: short stacking energy: -57.571 Base-Backbone interact. energy: -0.122 local terms energy: -96.680578 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -20.652 flat angles P-C4'-P energy: -13.517 tors. eta vs tors. theta energy: -15.156 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: 7 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -187.949990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.949990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.056520 (E_RNA) where: Base-Base interactions energy: -104.356 where: short stacking energy: -59.179 Base-Backbone interact. energy: -0.222 local terms energy: -83.478896 where: bonds (distance) C4'-P energy: -18.837 bonds (distance) P-C4' energy: -16.769 flat angles C4'-P-C4' energy: -18.001 flat angles P-C4'-P energy: -14.710 tors. eta vs tors. theta energy: -15.162 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: 6, replica: 6 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -167.539747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.539747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.751716 (E_RNA) where: Base-Base interactions energy: -84.409 where: short stacking energy: -53.907 Base-Backbone interact. energy: -0.021 local terms energy: -83.321701 where: bonds (distance) C4'-P energy: -13.403 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -22.648 flat angles P-C4'-P energy: -15.003 tors. eta vs tors. theta energy: -11.652 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: 1 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -160.509461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.509461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.509461 (E_RNA) where: Base-Base interactions energy: -81.364 where: short stacking energy: -50.328 Base-Backbone interact. energy: -0.160 local terms energy: -78.985573 where: bonds (distance) C4'-P energy: -20.168 bonds (distance) P-C4' energy: -22.336 flat angles C4'-P-C4' energy: -11.741 flat angles P-C4'-P energy: -12.717 tors. eta vs tors. theta energy: -12.023 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -153.451380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.451380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.451380 (E_RNA) where: Base-Base interactions energy: -72.523 where: short stacking energy: -43.094 Base-Backbone interact. energy: -0.149 local terms energy: -80.779987 where: bonds (distance) C4'-P energy: -20.221 bonds (distance) P-C4' energy: -23.107 flat angles C4'-P-C4' energy: -16.338 flat angles P-C4'-P energy: -15.002 tors. eta vs tors. theta energy: -6.112 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: 9, replica: 4 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -144.940183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.940183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.940183 (E_RNA) where: Base-Base interactions energy: -80.088 where: short stacking energy: -50.466 Base-Backbone interact. energy: 3.888 local terms energy: -68.739702 where: bonds (distance) C4'-P energy: -15.423 bonds (distance) P-C4' energy: -20.872 flat angles C4'-P-C4' energy: -18.951 flat angles P-C4'-P energy: 0.224 tors. eta vs tors. theta energy: -13.718 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: 10, replica: 10 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -132.774432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.774432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.161314 (E_RNA) where: Base-Base interactions energy: -62.518 where: short stacking energy: -35.109 Base-Backbone interact. energy: -0.120 local terms energy: -70.523308 where: bonds (distance) C4'-P energy: -13.626 bonds (distance) P-C4' energy: -20.492 flat angles C4'-P-C4' energy: -20.121 flat angles P-C4'-P energy: -8.109 tors. eta vs tors. theta energy: -8.176 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: 1, replica: 2 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -231.674568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.674568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.674568 (E_RNA) where: Base-Base interactions energy: -125.089 where: short stacking energy: -84.735 Base-Backbone interact. energy: -0.023 local terms energy: -106.562722 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -21.294 flat angles C4'-P-C4' energy: -20.856 flat angles P-C4'-P energy: -17.004 tors. eta vs tors. theta energy: -24.457 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: 2, replica: 8 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -229.174193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.174193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.174193 (E_RNA) where: Base-Base interactions energy: -130.124 where: short stacking energy: -84.189 Base-Backbone interact. energy: -0.490 local terms energy: -98.560710 where: bonds (distance) C4'-P energy: -18.297 bonds (distance) P-C4' energy: -21.256 flat angles C4'-P-C4' energy: -19.754 flat angles P-C4'-P energy: -14.166 tors. eta vs tors. theta energy: -25.088 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: 3, replica: 9 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -199.729103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.729103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.753127 (E_RNA) where: Base-Base interactions energy: -106.718 where: short stacking energy: -71.356 Base-Backbone interact. energy: -0.122 local terms energy: -92.913118 where: bonds (distance) C4'-P energy: -20.645 bonds (distance) P-C4' energy: -21.747 flat angles C4'-P-C4' energy: -18.263 flat angles P-C4'-P energy: -14.192 tors. eta vs tors. theta energy: -18.065 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: 5 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -199.156398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.156398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.426990 (E_RNA) where: Base-Base interactions energy: -115.049 where: short stacking energy: -73.329 Base-Backbone interact. energy: -0.231 local terms energy: -84.146627 where: bonds (distance) C4'-P energy: -17.257 bonds (distance) P-C4' energy: -18.510 flat angles C4'-P-C4' energy: -23.441 flat angles P-C4'-P energy: -9.728 tors. eta vs tors. theta energy: -15.211 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: 5, replica: 7 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -166.921794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.921794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.980640 (E_RNA) where: Base-Base interactions energy: -86.795 where: short stacking energy: -59.883 Base-Backbone interact. energy: -0.271 local terms energy: -79.915213 where: bonds (distance) C4'-P energy: -21.770 bonds (distance) P-C4' energy: -19.784 flat angles C4'-P-C4' energy: -15.985 flat angles P-C4'-P energy: -12.748 tors. eta vs tors. theta energy: -9.627 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: 1 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -190.738523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.738523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.738523 (E_RNA) where: Base-Base interactions energy: -107.843 where: short stacking energy: -66.359 Base-Backbone interact. energy: -0.083 local terms energy: -82.812570 where: bonds (distance) C4'-P energy: -16.609 bonds (distance) P-C4' energy: -20.230 flat angles C4'-P-C4' energy: -18.655 flat angles P-C4'-P energy: -8.755 tors. eta vs tors. theta energy: -18.564 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: 7, replica: 6 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -157.613764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.613764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.651347 (E_RNA) where: Base-Base interactions energy: -77.942 where: short stacking energy: -48.108 Base-Backbone interact. energy: -0.038 local terms energy: -79.671416 where: bonds (distance) C4'-P energy: -21.221 bonds (distance) P-C4' energy: -24.030 flat angles C4'-P-C4' energy: -16.264 flat angles P-C4'-P energy: -8.864 tors. eta vs tors. theta energy: -9.293 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: 4 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -155.382881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.382881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.431639 (E_RNA) where: Base-Base interactions energy: -82.337 where: short stacking energy: -43.011 Base-Backbone interact. energy: 3.702 local terms energy: -76.796226 where: bonds (distance) C4'-P energy: -17.189 bonds (distance) P-C4' energy: -18.555 flat angles C4'-P-C4' energy: -19.304 flat angles P-C4'-P energy: -12.632 tors. eta vs tors. theta energy: -9.116 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: 3 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -149.915337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.915337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.955821 (E_RNA) where: Base-Base interactions energy: -77.665 where: short stacking energy: -53.294 Base-Backbone interact. energy: -0.293 local terms energy: -71.997688 where: bonds (distance) C4'-P energy: -20.442 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -17.477 flat angles P-C4'-P energy: -7.907 tors. eta vs tors. theta energy: -10.985 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: 10 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -135.269669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.269669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.269669 (E_RNA) where: Base-Base interactions energy: -69.953 where: short stacking energy: -38.554 Base-Backbone interact. energy: -0.200 local terms energy: -65.116158 where: bonds (distance) C4'-P energy: -13.349 bonds (distance) P-C4' energy: -23.004 flat angles C4'-P-C4' energy: -14.828 flat angles P-C4'-P energy: -12.777 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: 1, replica: 8 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -248.519072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.519072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.789774 (E_RNA) where: Base-Base interactions energy: -134.365 where: short stacking energy: -91.847 Base-Backbone interact. energy: -0.100 local terms energy: -114.324765 where: bonds (distance) C4'-P energy: -24.594 bonds (distance) P-C4' energy: -24.414 flat angles C4'-P-C4' energy: -22.866 flat angles P-C4'-P energy: -13.706 tors. eta vs tors. theta energy: -28.744 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: 2, replica: 2 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -217.461514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.461514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.477121 (E_RNA) where: Base-Base interactions energy: -119.975 where: short stacking energy: -74.346 Base-Backbone interact. energy: 0.600 local terms energy: -98.101965 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -19.492 flat angles C4'-P-C4' energy: -21.943 flat angles P-C4'-P energy: -11.155 tors. eta vs tors. theta energy: -22.686 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: 9 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -205.351846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.351846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.420773 (E_RNA) where: Base-Base interactions energy: -114.955 where: short stacking energy: -68.387 Base-Backbone interact. energy: -0.549 local terms energy: -89.917251 where: bonds (distance) C4'-P energy: -18.508 bonds (distance) P-C4' energy: -20.540 flat angles C4'-P-C4' energy: -17.413 flat angles P-C4'-P energy: -14.779 tors. eta vs tors. theta energy: -18.677 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: 5 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -200.065733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.065733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.065733 (E_RNA) where: Base-Base interactions energy: -107.212 where: short stacking energy: -68.813 Base-Backbone interact. energy: -0.100 local terms energy: -92.754342 where: bonds (distance) C4'-P energy: -16.450 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -16.992 flat angles P-C4'-P energy: -14.744 tors. eta vs tors. theta energy: -20.426 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: 1 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -185.395769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.395769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.476945 (E_RNA) where: Base-Base interactions energy: -99.661 where: short stacking energy: -65.340 Base-Backbone interact. energy: -0.038 local terms energy: -85.778515 where: bonds (distance) C4'-P energy: -14.218 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -20.782 flat angles P-C4'-P energy: -14.438 tors. eta vs tors. theta energy: -17.728 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: 6, replica: 7 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -190.219804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.219804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.219804 (E_RNA) where: Base-Base interactions energy: -108.366 where: short stacking energy: -69.058 Base-Backbone interact. energy: -0.205 local terms energy: -81.649049 where: bonds (distance) C4'-P energy: -20.955 bonds (distance) P-C4' energy: -20.576 flat angles C4'-P-C4' energy: -17.458 flat angles P-C4'-P energy: -7.186 tors. eta vs tors. theta energy: -15.475 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: 7, replica: 4 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -151.203321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.203321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.249389 (E_RNA) where: Base-Base interactions energy: -76.989 where: short stacking energy: -39.675 Base-Backbone interact. energy: -0.347 local terms energy: -73.913366 where: bonds (distance) C4'-P energy: -17.058 bonds (distance) P-C4' energy: -16.114 flat angles C4'-P-C4' energy: -20.571 flat angles P-C4'-P energy: -14.230 tors. eta vs tors. theta energy: -5.940 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: 6 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -156.707980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.707980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.717790 (E_RNA) where: Base-Base interactions energy: -79.603 where: short stacking energy: -51.845 Base-Backbone interact. energy: -0.320 local terms energy: -76.794972 where: bonds (distance) C4'-P energy: -19.051 bonds (distance) P-C4' energy: -20.715 flat angles C4'-P-C4' energy: -19.089 flat angles P-C4'-P energy: -10.607 tors. eta vs tors. theta energy: -7.333 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: 10 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -176.527281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.527281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.550768 (E_RNA) where: Base-Base interactions energy: -90.044 where: short stacking energy: -52.557 Base-Backbone interact. energy: -0.020 local terms energy: -86.486699 where: bonds (distance) C4'-P energy: -19.187 bonds (distance) P-C4' energy: -21.453 flat angles C4'-P-C4' energy: -18.813 flat angles P-C4'-P energy: -14.373 tors. eta vs tors. theta energy: -12.661 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: 496 Temperature: 1.350000 Total energy: -145.500880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.500880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.571532 (E_RNA) where: Base-Base interactions energy: -77.752 where: short stacking energy: -40.197 Base-Backbone interact. energy: -0.307 local terms energy: -67.512448 where: bonds (distance) C4'-P energy: -17.681 bonds (distance) P-C4' energy: -15.123 flat angles C4'-P-C4' energy: -16.940 flat angles P-C4'-P energy: -13.130 tors. eta vs tors. theta energy: -4.638 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: 8 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -243.303409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.303409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.303409 (E_RNA) where: Base-Base interactions energy: -135.926 where: short stacking energy: -84.426 Base-Backbone interact. energy: -0.075 local terms energy: -107.302270 where: bonds (distance) C4'-P energy: -17.994 bonds (distance) P-C4' energy: -22.528 flat angles C4'-P-C4' energy: -25.332 flat angles P-C4'-P energy: -14.547 tors. eta vs tors. theta energy: -26.902 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: 2, replica: 2 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -223.635755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.635755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.647945 (E_RNA) where: Base-Base interactions energy: -131.888 where: short stacking energy: -93.262 Base-Backbone interact. energy: -0.326 local terms energy: -91.433683 where: bonds (distance) C4'-P energy: -17.842 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -15.190 flat angles P-C4'-P energy: -13.135 tors. eta vs tors. theta energy: -21.481 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: 9 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -209.444382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.444382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.461434 (E_RNA) where: Base-Base interactions energy: -111.058 where: short stacking energy: -73.520 Base-Backbone interact. energy: -0.162 local terms energy: -98.241660 where: bonds (distance) C4'-P energy: -20.077 bonds (distance) P-C4' energy: -20.124 flat angles C4'-P-C4' energy: -23.017 flat angles P-C4'-P energy: -15.931 tors. eta vs tors. theta energy: -19.093 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: 1 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -194.962114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.962114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.015344 (E_RNA) where: Base-Base interactions energy: -109.498 where: short stacking energy: -68.722 Base-Backbone interact. energy: -0.086 local terms energy: -85.431438 where: bonds (distance) C4'-P energy: -17.236 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -18.311 flat angles P-C4'-P energy: -11.195 tors. eta vs tors. theta energy: -15.351 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: 497 Temperature: 1.100000 Total energy: -163.728512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.728512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.873510 (E_RNA) where: Base-Base interactions energy: -76.922 where: short stacking energy: -45.613 Base-Backbone interact. energy: -0.058 local terms energy: -86.893572 where: bonds (distance) C4'-P energy: -15.555 bonds (distance) P-C4' energy: -21.361 flat angles C4'-P-C4' energy: -23.532 flat angles P-C4'-P energy: -15.725 tors. eta vs tors. theta energy: -10.720 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: 6, replica: 4 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -178.905592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.905592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.949862 (E_RNA) where: Base-Base interactions energy: -101.036 where: short stacking energy: -63.918 Base-Backbone interact. energy: -0.139 local terms energy: -77.775196 where: bonds (distance) C4'-P energy: -19.415 bonds (distance) P-C4' energy: -17.400 flat angles C4'-P-C4' energy: -15.653 flat angles P-C4'-P energy: -10.416 tors. eta vs tors. theta energy: -14.891 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: 7 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -175.548166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.548166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.548166 (E_RNA) where: Base-Base interactions energy: -94.830 where: short stacking energy: -63.595 Base-Backbone interact. energy: 0.149 local terms energy: -80.866723 where: bonds (distance) C4'-P energy: -14.329 bonds (distance) P-C4' energy: -22.409 flat angles C4'-P-C4' energy: -20.101 flat angles P-C4'-P energy: -12.178 tors. eta vs tors. theta energy: -11.850 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: 8, replica: 10 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -160.939959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.939959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.063949 (E_RNA) where: Base-Base interactions energy: -83.417 where: short stacking energy: -51.637 Base-Backbone interact. energy: -0.375 local terms energy: -77.272326 where: bonds (distance) C4'-P energy: -16.583 bonds (distance) P-C4' energy: -18.214 flat angles C4'-P-C4' energy: -23.347 flat angles P-C4'-P energy: -7.180 tors. eta vs tors. theta energy: -11.948 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: 9, replica: 6 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -157.257354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.257354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.492960 (E_RNA) where: Base-Base interactions energy: -81.904 where: short stacking energy: -51.602 Base-Backbone interact. energy: -0.125 local terms energy: -75.463822 where: bonds (distance) C4'-P energy: -14.252 bonds (distance) P-C4' energy: -20.191 flat angles C4'-P-C4' energy: -17.923 flat angles P-C4'-P energy: -15.386 tors. eta vs tors. theta energy: -7.711 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: 10, replica: 3 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -146.405784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.405784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.405784 (E_RNA) where: Base-Base interactions energy: -84.493 where: short stacking energy: -55.679 Base-Backbone interact. energy: -0.093 local terms energy: -61.819552 where: bonds (distance) C4'-P energy: -7.187 bonds (distance) P-C4' energy: -18.055 flat angles C4'-P-C4' energy: -18.791 flat angles P-C4'-P energy: -8.201 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: 1, replica: 8 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -246.650030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.650030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.748056 (E_RNA) where: Base-Base interactions energy: -136.052 where: short stacking energy: -92.931 Base-Backbone interact. energy: -0.084 local terms energy: -110.612131 where: bonds (distance) C4'-P energy: -21.235 bonds (distance) P-C4' energy: -22.581 flat angles C4'-P-C4' energy: -21.741 flat angles P-C4'-P energy: -16.980 tors. eta vs tors. theta energy: -28.075 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: 498 Temperature: 0.950000 Total energy: -231.613905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.613905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.613905 (E_RNA) where: Base-Base interactions energy: -131.196 where: short stacking energy: -87.970 Base-Backbone interact. energy: -0.085 local terms energy: -100.333275 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -21.949 flat angles C4'-P-C4' energy: -23.287 flat angles P-C4'-P energy: -10.720 tors. eta vs tors. theta energy: -21.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -206.187346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.187346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.187346 (E_RNA) where: Base-Base interactions energy: -117.037 where: short stacking energy: -73.178 Base-Backbone interact. energy: -0.038 local terms energy: -89.113088 where: bonds (distance) C4'-P energy: -20.273 bonds (distance) P-C4' energy: -18.193 flat angles C4'-P-C4' energy: -14.842 flat angles P-C4'-P energy: -17.696 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: 4, replica: 9 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -204.844334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.844334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.844334 (E_RNA) where: Base-Base interactions energy: -107.444 where: short stacking energy: -67.546 Base-Backbone interact. energy: -0.004 local terms energy: -97.396973 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -24.510 flat angles C4'-P-C4' energy: -20.381 flat angles P-C4'-P energy: -14.617 tors. eta vs tors. theta energy: -17.256 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: 5, replica: 4 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -169.807672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.807672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.810534 (E_RNA) where: Base-Base interactions energy: -85.602 where: short stacking energy: -51.335 Base-Backbone interact. energy: 0.413 local terms energy: -84.621625 where: bonds (distance) C4'-P energy: -21.447 bonds (distance) P-C4' energy: -20.104 flat angles C4'-P-C4' energy: -11.940 flat angles P-C4'-P energy: -14.400 tors. eta vs tors. theta energy: -16.730 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: 5 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -173.070424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.070424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.371404 (E_RNA) where: Base-Base interactions energy: -93.443 where: short stacking energy: -58.857 Base-Backbone interact. energy: -0.106 local terms energy: -79.822866 where: bonds (distance) C4'-P energy: -18.222 bonds (distance) P-C4' energy: -21.182 flat angles C4'-P-C4' energy: -13.003 flat angles P-C4'-P energy: -15.244 tors. eta vs tors. theta energy: -12.172 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: 7, replica: 7 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -170.808939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.808939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.402875 (E_RNA) where: Base-Base interactions energy: -100.041 where: short stacking energy: -58.881 Base-Backbone interact. energy: -0.209 local terms energy: -71.152324 where: bonds (distance) C4'-P energy: -12.124 bonds (distance) P-C4' energy: -16.663 flat angles C4'-P-C4' energy: -21.116 flat angles P-C4'-P energy: -9.825 tors. eta vs tors. theta energy: -11.424 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -145.338810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.338810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.338810 (E_RNA) where: Base-Base interactions energy: -75.832 where: short stacking energy: -45.028 Base-Backbone interact. energy: -0.247 local terms energy: -69.259965 where: bonds (distance) C4'-P energy: -17.972 bonds (distance) P-C4' energy: -18.997 flat angles C4'-P-C4' energy: -17.933 flat angles P-C4'-P energy: -11.228 tors. eta vs tors. theta energy: -3.130 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: 9, replica: 3 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -152.164233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.164233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.185154 (E_RNA) where: Base-Base interactions energy: -74.813 where: short stacking energy: -50.997 Base-Backbone interact. energy: -0.166 local terms energy: -77.206685 where: bonds (distance) C4'-P energy: -17.891 bonds (distance) P-C4' energy: -22.885 flat angles C4'-P-C4' energy: -15.869 flat angles P-C4'-P energy: -11.668 tors. eta vs tors. theta energy: -8.893 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: 6 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -143.954080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.954080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.995381 (E_RNA) where: Base-Base interactions energy: -77.800 where: short stacking energy: -47.105 Base-Backbone interact. energy: -0.273 local terms energy: -65.922791 where: bonds (distance) C4'-P energy: -18.413 bonds (distance) P-C4' energy: -19.551 flat angles C4'-P-C4' energy: -16.587 flat angles P-C4'-P energy: -5.417 tors. eta vs tors. theta energy: -5.956 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: 8 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -235.326827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.326827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.335088 (E_RNA) where: Base-Base interactions energy: -131.365 where: short stacking energy: -82.799 Base-Backbone interact. energy: -0.074 local terms energy: -103.896250 where: bonds (distance) C4'-P energy: -20.259 bonds (distance) P-C4' energy: -19.031 flat angles C4'-P-C4' energy: -24.921 flat angles P-C4'-P energy: -15.223 tors. eta vs tors. theta energy: -24.462 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: 2 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -224.756365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.756365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.781006 (E_RNA) where: Base-Base interactions energy: -131.641 where: short stacking energy: -87.712 Base-Backbone interact. energy: -0.172 local terms energy: -92.967100 where: bonds (distance) C4'-P energy: -22.444 bonds (distance) P-C4' energy: -15.815 flat angles C4'-P-C4' energy: -19.719 flat angles P-C4'-P energy: -13.334 tors. eta vs tors. theta energy: -21.655 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: 1 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -199.567354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.567354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.739094 (E_RNA) where: Base-Base interactions energy: -105.335 where: short stacking energy: -72.892 Base-Backbone interact. energy: -0.060 local terms energy: -94.344073 where: bonds (distance) C4'-P energy: -20.356 bonds (distance) P-C4' energy: -24.720 flat angles C4'-P-C4' energy: -19.668 flat angles P-C4'-P energy: -16.246 tors. eta vs tors. theta energy: -13.353 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: 4, replica: 4 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -197.191380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.191380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.191380 (E_RNA) where: Base-Base interactions energy: -108.775 where: short stacking energy: -65.784 Base-Backbone interact. energy: -0.074 local terms energy: -88.342492 where: bonds (distance) C4'-P energy: -20.175 bonds (distance) P-C4' energy: -20.353 flat angles C4'-P-C4' energy: -15.670 flat angles P-C4'-P energy: -12.997 tors. eta vs tors. theta energy: -19.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -185.428746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.428746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.470939 (E_RNA) where: Base-Base interactions energy: -104.176 where: short stacking energy: -71.037 Base-Backbone interact. energy: -0.065 local terms energy: -81.229665 where: bonds (distance) C4'-P energy: -22.354 bonds (distance) P-C4' energy: -12.206 flat angles C4'-P-C4' energy: -22.941 flat angles P-C4'-P energy: -7.208 tors. eta vs tors. theta energy: -16.520 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: 7 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -171.226016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.226016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.599373 (E_RNA) where: Base-Base interactions energy: -87.958 where: short stacking energy: -49.895 Base-Backbone interact. energy: -0.188 local terms energy: -83.453589 where: bonds (distance) C4'-P energy: -17.188 bonds (distance) P-C4' energy: -18.983 flat angles C4'-P-C4' energy: -21.969 flat angles P-C4'-P energy: -12.546 tors. eta vs tors. theta energy: -12.767 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: 7, replica: 5 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -167.881522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.881522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.933383 (E_RNA) where: Base-Base interactions energy: -90.656 where: short stacking energy: -62.093 Base-Backbone interact. energy: 0.240 local terms energy: -77.517525 where: bonds (distance) C4'-P energy: -19.174 bonds (distance) P-C4' energy: -19.327 flat angles C4'-P-C4' energy: -15.467 flat angles P-C4'-P energy: -7.687 tors. eta vs tors. theta energy: -15.863 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: 3 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -141.650709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.650709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.742796 (E_RNA) where: Base-Base interactions energy: -71.028 where: short stacking energy: -44.618 Base-Backbone interact. energy: -0.513 local terms energy: -70.201457 where: bonds (distance) C4'-P energy: -19.747 bonds (distance) P-C4' energy: -22.415 flat angles C4'-P-C4' energy: -12.369 flat angles P-C4'-P energy: -9.819 tors. eta vs tors. theta energy: -5.851 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: 499 Temperature: 1.300000 Total energy: -134.872967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.872967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.897258 (E_RNA) where: Base-Base interactions energy: -79.652 where: short stacking energy: -45.448 Base-Backbone interact. energy: 0.258 local terms energy: -55.503145 where: bonds (distance) C4'-P energy: -17.026 bonds (distance) P-C4' energy: -15.204 flat angles C4'-P-C4' energy: -10.316 flat angles P-C4'-P energy: -9.365 tors. eta vs tors. theta energy: -3.592 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: 6 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -139.558718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.558718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.571383 (E_RNA) where: Base-Base interactions energy: -80.467 where: short stacking energy: -53.581 Base-Backbone interact. energy: -0.390 local terms energy: -58.715088 where: bonds (distance) C4'-P energy: -8.241 bonds (distance) P-C4' energy: -14.090 flat angles C4'-P-C4' energy: -11.427 flat angles P-C4'-P energy: -15.499 tors. eta vs tors. theta energy: -9.457 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: 8 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -244.009864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.009864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.014061 (E_RNA) where: Base-Base interactions energy: -134.908 where: short stacking energy: -87.124 Base-Backbone interact. energy: -0.098 local terms energy: -109.007761 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -22.630 flat angles C4'-P-C4' energy: -22.170 flat angles P-C4'-P energy: -16.474 tors. eta vs tors. theta energy: -24.137 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: 500 Temperature: 0.950000 Total energy: -212.459832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.459832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.793343 (E_RNA) where: Base-Base interactions energy: -121.841 where: short stacking energy: -64.180 Base-Backbone interact. energy: -0.279 local terms energy: -90.673479 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -18.214 flat angles C4'-P-C4' energy: -19.667 flat angles P-C4'-P energy: -11.439 tors. eta vs tors. theta energy: -16.468 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: 3, replica: 1 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -217.963023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.963023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.963023 (E_RNA) where: Base-Base interactions energy: -119.036 where: short stacking energy: -72.952 Base-Backbone interact. energy: -0.252 local terms energy: -98.674807 where: bonds (distance) C4'-P energy: -23.749 bonds (distance) P-C4' energy: -23.735 flat angles C4'-P-C4' energy: -13.822 flat angles P-C4'-P energy: -15.684 tors. eta vs tors. theta energy: -21.685 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: 4, replica: 4 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -195.066058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.066058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.066058 (E_RNA) where: Base-Base interactions energy: -96.273 where: short stacking energy: -63.197 Base-Backbone interact. energy: -0.204 local terms energy: -98.588269 where: bonds (distance) C4'-P energy: -20.853 bonds (distance) P-C4' energy: -22.749 flat angles C4'-P-C4' energy: -23.305 flat angles P-C4'-P energy: -8.856 tors. eta vs tors. theta energy: -22.825 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: 5, replica: 7 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -168.371885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.371885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.374478 (E_RNA) where: Base-Base interactions energy: -87.130 where: short stacking energy: -52.775 Base-Backbone interact. energy: 0.534 local terms energy: -81.778240 where: bonds (distance) C4'-P energy: -17.495 bonds (distance) P-C4' energy: -20.228 flat angles C4'-P-C4' energy: -20.860 flat angles P-C4'-P energy: -14.894 tors. eta vs tors. theta energy: -8.301 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: 6, replica: 9 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -197.161796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.161796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.168493 (E_RNA) where: Base-Base interactions energy: -102.137 where: short stacking energy: -62.528 Base-Backbone interact. energy: 0.310 local terms energy: -95.342177 where: bonds (distance) C4'-P energy: -23.944 bonds (distance) P-C4' energy: -17.648 flat angles C4'-P-C4' energy: -18.723 flat angles P-C4'-P energy: -15.143 tors. eta vs tors. theta energy: -19.885 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: 3 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -154.253228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.253228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.302100 (E_RNA) where: Base-Base interactions energy: -76.622 where: short stacking energy: -43.299 Base-Backbone interact. energy: 5.407 local terms energy: -83.087893 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -22.117 flat angles C4'-P-C4' energy: -20.269 flat angles P-C4'-P energy: -10.445 tors. eta vs tors. theta energy: -9.067 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: 500 Temperature: 1.250000 Total energy: -160.281589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.281589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.281589 (E_RNA) where: Base-Base interactions energy: -95.175 where: short stacking energy: -61.944 Base-Backbone interact. energy: -0.328 local terms energy: -64.779132 where: bonds (distance) C4'-P energy: -14.605 bonds (distance) P-C4' energy: -16.499 flat angles C4'-P-C4' energy: -13.223 flat angles P-C4'-P energy: -8.032 tors. eta vs tors. theta energy: -12.421 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: 6 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -148.424130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.424130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.439231 (E_RNA) where: Base-Base interactions energy: -69.150 where: short stacking energy: -38.598 Base-Backbone interact. energy: -0.146 local terms energy: -79.143332 where: bonds (distance) C4'-P energy: -19.058 bonds (distance) P-C4' energy: -20.128 flat angles C4'-P-C4' energy: -19.774 flat angles P-C4'-P energy: -13.946 tors. eta vs tors. theta energy: -6.237 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: 500 Temperature: 1.350000 Total energy: -142.661872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.661872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.167853 (E_RNA) where: Base-Base interactions energy: -66.289 where: short stacking energy: -40.177 Base-Backbone interact. energy: -0.258 local terms energy: -76.620873 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -21.186 flat angles C4'-P-C4' energy: -17.438 flat angles P-C4'-P energy: -14.423 tors. eta vs tors. theta energy: -2.523 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -233.755405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.755405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.783028 (E_RNA) where: Base-Base interactions energy: -124.955 where: short stacking energy: -81.158 Base-Backbone interact. energy: -0.551 local terms energy: -108.276715 where: bonds (distance) C4'-P energy: -20.169 bonds (distance) P-C4' energy: -23.130 flat angles C4'-P-C4' energy: -24.690 flat angles P-C4'-P energy: -16.756 tors. eta vs tors. theta energy: -23.532 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: 1 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -213.725856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.725856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.745885 (E_RNA) where: Base-Base interactions energy: -119.428 where: short stacking energy: -75.946 Base-Backbone interact. energy: -0.143 local terms energy: -94.174293 where: bonds (distance) C4'-P energy: -19.941 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -22.308 flat angles P-C4'-P energy: -9.318 tors. eta vs tors. theta energy: -17.165 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: 2 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -200.832295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.832295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.832295 (E_RNA) where: Base-Base interactions energy: -110.604 where: short stacking energy: -60.884 Base-Backbone interact. energy: -0.243 local terms energy: -89.984998 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -22.514 flat angles C4'-P-C4' energy: -19.589 flat angles P-C4'-P energy: -13.210 tors. eta vs tors. theta energy: -12.677 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: 4, replica: 7 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -188.952672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.952672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.952672 (E_RNA) where: Base-Base interactions energy: -95.816 where: short stacking energy: -59.644 Base-Backbone interact. energy: -0.262 local terms energy: -92.874620 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -15.682 flat angles C4'-P-C4' energy: -21.076 flat angles P-C4'-P energy: -16.858 tors. eta vs tors. theta energy: -15.627 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: 5, replica: 4 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -182.230319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.230319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.243025 (E_RNA) where: Base-Base interactions energy: -101.433 where: short stacking energy: -70.373 Base-Backbone interact. energy: -0.316 local terms energy: -80.493772 where: bonds (distance) C4'-P energy: -15.000 bonds (distance) P-C4' energy: -21.047 flat angles C4'-P-C4' energy: -16.346 flat angles P-C4'-P energy: -12.021 tors. eta vs tors. theta energy: -16.078 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: 3 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -169.635825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.635825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.825167 (E_RNA) where: Base-Base interactions energy: -92.107 where: short stacking energy: -57.826 Base-Backbone interact. energy: -0.841 local terms energy: -76.877037 where: bonds (distance) C4'-P energy: -18.470 bonds (distance) P-C4' energy: -16.668 flat angles C4'-P-C4' energy: -20.697 flat angles P-C4'-P energy: -11.307 tors. eta vs tors. theta energy: -9.736 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: 7, replica: 9 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -169.377970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.377970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.428125 (E_RNA) where: Base-Base interactions energy: -84.818 where: short stacking energy: -53.204 Base-Backbone interact. energy: -0.470 local terms energy: -84.140027 where: bonds (distance) C4'-P energy: -20.020 bonds (distance) P-C4' energy: -20.324 flat angles C4'-P-C4' energy: -20.474 flat angles P-C4'-P energy: -13.154 tors. eta vs tors. theta energy: -10.168 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: 6 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -146.937542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.937542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.937542 (E_RNA) where: Base-Base interactions energy: -71.581 where: short stacking energy: -46.287 Base-Backbone interact. energy: -0.047 local terms energy: -75.309229 where: bonds (distance) C4'-P energy: -11.510 bonds (distance) P-C4' energy: -17.784 flat angles C4'-P-C4' energy: -22.717 flat angles P-C4'-P energy: -14.532 tors. eta vs tors. theta energy: -8.765 Dist. restrs. and SS energy: 0.000 (S_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: 501 Temperature: 1.300000 Total energy: -144.943693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.943693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.955475 (E_RNA) where: Base-Base interactions energy: -65.660 where: short stacking energy: -41.756 Base-Backbone interact. energy: -0.252 local terms energy: -79.043472 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -21.795 flat angles C4'-P-C4' energy: -16.817 flat angles P-C4'-P energy: -12.595 tors. eta vs tors. theta energy: -6.561 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: 10 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -135.507089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.507089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.509656 (E_RNA) where: Base-Base interactions energy: -69.342 where: short stacking energy: -31.047 Base-Backbone interact. energy: -0.788 local terms energy: -65.380067 where: bonds (distance) C4'-P energy: -14.912 bonds (distance) P-C4' energy: -20.803 flat angles C4'-P-C4' energy: -19.794 flat angles P-C4'-P energy: -11.491 tors. eta vs tors. theta energy: 1.619 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) replica 8 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 29493871 moves confirmed later: 35526338 all moves confirmed: 65020209 percent of confirmed moves: 8.127526 current total energy: -206.470099 recalc. total energy: -206.470099 replica 1 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 29506173 moves confirmed later: 35574116 all moves confirmed: 65080289 percent of confirmed moves: 8.135036 current total energy: -186.731263 recalc. total energy: -186.731263 replica 2 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 28253050 moves confirmed later: 33741722 all moves confirmed: 61994772 percent of confirmed moves: 7.749346 current total energy: -168.249319 recalc. total energy: -168.249319 replica 7 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 28406387 moves confirmed later: 34003978 all moves confirmed: 62410365 percent of confirmed moves: 7.801296 current total energy: -141.905093 recalc. total energy: -141.905093 replica 3 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 29710899 moves confirmed later: 35936163 all moves confirmed: 65647062 percent of confirmed moves: 8.205883 current total energy: -104.718660 recalc. total energy: -104.718660 replica 4 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 29373984 moves confirmed later: 35408515 all moves confirmed: 64782499 percent of confirmed moves: 8.097812 current total energy: -133.680733 recalc. total energy: -133.680733 replica 9 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 29512977 moves confirmed later: 35609741 all moves confirmed: 65122718 percent of confirmed moves: 8.140340 current total energy: -106.722213 recalc. total energy: -106.722213 replica 6 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 27593441 moves confirmed later: 32711017 all moves confirmed: 60304458 percent of confirmed moves: 7.538057 current total energy: -93.347846 recalc. total energy: -93.347846 replica 5 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 28795945 moves confirmed later: 34525683 all moves confirmed: 63321628 percent of confirmed moves: 7.915203 current total energy: -84.515217 recalc. total energy: -84.515217 replica 10 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 29779113 moves confirmed later: 36017293 all moves confirmed: 65796406 percent of confirmed moves: 8.224551 current total energy: -77.661143 recalc. total energy: -77.661143 out arg RESULTS//1/G20.11-40-8003b98c_01 Time of doing 8000000 iterations: 4756.116 seconds