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/mir_186_5p-57c369c9/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/mir_186_5p-57c369c9/inputs/seq.fa: 1 curr_seq: _CAAAGAAUUCUCCUUUUGGGCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAAAGAAUUCUCCUUUUGGGCU 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 22 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: 115 n_atoms_counter: 115 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...........((....))..._ nucl1: 12, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 11, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 18 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 22.000000 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/mir_186_5p-57c369c9/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/mir_186_5p-57c369c9/inputs/seq.fa: 1 curr_seq: _CAAAGAAUUCUCCUUUUGGGCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAAAGAAUUCUCCUUUUGGGCU 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 22 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: 115 n_atoms_counter: 115 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...........((....))..._ nucl1: 12, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 11, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 18 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 22.000000 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/mir_186_5p-57c369c9/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/mir_186_5p-57c369c9/inputs/seq.fa: 1 curr_seq: _CAAAGAAUUCUCCUUUUGGGCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAAAGAAUUCUCCUUUUGGGCU 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 22 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: 115 n_atoms_counter: 115 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...........((....))..._ nucl1: 12, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 11, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 18 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 22.000000 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/mir_186_5p-57c369c9/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/mir_186_5p-57c369c9/inputs/seq.fa: 1 curr_seq: _CAAAGAAUUCUCCUUUUGGGCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAAAGAAUUCUCCUUUUGGGCU 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 22 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: 115 n_atoms_counter: 115 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...........((....))..._ nucl1: 12, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 11, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 18 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 22.000000 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/mir_186_5p-57c369c9/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/mir_186_5p-57c369c9/inputs/seq.fa: 1 curr_seq: _CAAAGAAUUCUCCUUUUGGGCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAAAGAAUUCUCCUUUUGGGCU 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 22 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: 115 n_atoms_counter: 115 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...........((....))..._ nucl1: 12, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 11, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 18 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 22.000000 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/mir_186_5p-57c369c9/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/mir_186_5p-57c369c9/inputs/seq.fa: 1 curr_seq: _CAAAGAAUUCUCCUUUUGGGCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAAAGAAUUCUCCUUUUGGGCU 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 22 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: 115 n_atoms_counter: 115 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...........((....))..._ nucl1: 12, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 11, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 18 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 22.000000 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/mir_186_5p-57c369c9/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/mir_186_5p-57c369c9/inputs/seq.fa: 1 curr_seq: _CAAAGAAUUCUCCUUUUGGGCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAAAGAAUUCUCCUUUUGGGCU 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 22 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: 115 n_atoms_counter: 115 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...........((....))..._ nucl1: 12, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 11, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 18 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 22.000000 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/mir_186_5p-57c369c9/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/mir_186_5p-57c369c9/inputs/seq.fa: 1 curr_seq: _CAAAGAAUUCUCCUUUUGGGCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAAAGAAUUCUCCUUUUGGGCU 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 22 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: 115 n_atoms_counter: 115 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...........((....))..._ nucl1: 12, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 11, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 18 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 22.000000 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/mir_186_5p-57c369c9/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/mir_186_5p-57c369c9/inputs/seq.fa: 1 curr_seq: _CAAAGAAUUCUCCUUUUGGGCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAAAGAAUUCUCCUUUUGGGCU 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 22 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: 115 n_atoms_counter: 115 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...........((....))..._ nucl1: 12, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 11, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 18 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 22.000000 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/mir_186_5p-57c369c9/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/mir_186_5p-57c369c9/inputs/seq.fa: 1 curr_seq: _CAAAGAAUUCUCCUUUUGGGCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAAAGAAUUCUCCUUUUGGGCU 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 22 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: 115 n_atoms_counter: 115 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...........((....))..._ nucl1: 12, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 11, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 18 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 22.000000 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: -42.075259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.075259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.783826 (E_RNA) where: Base-Base interactions energy: 0.091 where: short stacking energy: 0.091 Base-Backbone interact. energy: -0.000 local terms energy: -81.874810 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -5.293 Dist. restrs. and SS energy: 39.709 (S_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: -42.075259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.075259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.783826 (E_RNA) where: Base-Base interactions energy: 0.091 where: short stacking energy: 0.091 Base-Backbone interact. energy: -0.000 local terms energy: -81.874810 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -5.293 Dist. restrs. and SS energy: 39.709 (S_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: -42.075259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.075259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.783826 (E_RNA) where: Base-Base interactions energy: 0.091 where: short stacking energy: 0.091 Base-Backbone interact. energy: -0.000 local terms energy: -81.874810 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -5.293 Dist. restrs. and SS energy: 39.709 (S_DIST_RNA) chem. 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: -42.075259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.075259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.783826 (E_RNA) where: Base-Base interactions energy: 0.091 where: short stacking energy: 0.091 Base-Backbone interact. energy: -0.000 local terms energy: -81.874810 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -5.293 Dist. restrs. and SS energy: 39.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -42.075259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.075259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.783826 (E_RNA) where: Base-Base interactions energy: 0.091 where: short stacking energy: 0.091 Base-Backbone interact. energy: -0.000 local terms energy: -81.874810 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -5.293 Dist. restrs. and SS energy: 39.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -42.075259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.075259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.783826 (E_RNA) where: Base-Base interactions energy: 0.091 where: short stacking energy: 0.091 Base-Backbone interact. energy: -0.000 local terms energy: -81.874810 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -5.293 Dist. restrs. and SS energy: 39.709 (S_DIST_RNA) chem. 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: -42.075259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.075259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.783826 (E_RNA) where: Base-Base interactions energy: 0.091 where: short stacking energy: 0.091 Base-Backbone interact. energy: -0.000 local terms energy: -81.874810 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -5.293 Dist. restrs. and SS energy: 39.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -42.075259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.075259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.783826 (E_RNA) where: Base-Base interactions energy: 0.091 where: short stacking energy: 0.091 Base-Backbone interact. energy: -0.000 local terms energy: -81.874810 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -5.293 Dist. restrs. and SS energy: 39.709 (S_DIST_RNA) chem. 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: -42.075259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.075259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.783826 (E_RNA) where: Base-Base interactions energy: 0.091 where: short stacking energy: 0.091 Base-Backbone interact. energy: -0.000 local terms energy: -81.874810 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -5.293 Dist. restrs. and SS energy: 39.709 (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: 1 Temperature: 1.350000 Total energy: -42.075259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.075259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.783826 (E_RNA) where: Base-Base interactions energy: 0.091 where: short stacking energy: 0.091 Base-Backbone interact. energy: -0.000 local terms energy: -81.874810 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -5.293 Dist. restrs. and SS energy: 39.709 (S_DIST_RNA) chem. 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: -142.117878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.117878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.849974 (E_RNA) where: Base-Base interactions energy: -76.559 where: short stacking energy: -52.599 Base-Backbone interact. energy: 0.857 local terms energy: -68.148872 where: bonds (distance) C4'-P energy: -14.726 bonds (distance) P-C4' energy: -14.050 flat angles C4'-P-C4' energy: -15.377 flat angles P-C4'-P energy: -10.958 tors. eta vs tors. theta energy: -13.038 Dist. restrs. and SS energy: 1.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -148.010958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.010958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.587400 (E_RNA) where: Base-Base interactions energy: -82.970 where: short stacking energy: -27.307 Base-Backbone interact. energy: -0.207 local terms energy: -65.410933 where: bonds (distance) C4'-P energy: -15.781 bonds (distance) P-C4' energy: -16.597 flat angles C4'-P-C4' energy: -16.722 flat angles P-C4'-P energy: -10.406 tors. eta vs tors. theta energy: -5.904 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -138.936309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.936309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.897324 (E_RNA) where: Base-Base interactions energy: -68.409 where: short stacking energy: -49.976 Base-Backbone interact. energy: -0.133 local terms energy: -71.355181 where: bonds (distance) C4'-P energy: -16.126 bonds (distance) P-C4' energy: -18.057 flat angles C4'-P-C4' energy: -16.964 flat angles P-C4'-P energy: -11.122 tors. eta vs tors. theta energy: -9.087 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -137.289215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.289215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.297697 (E_RNA) where: Base-Base interactions energy: -74.555 where: short stacking energy: -46.261 Base-Backbone interact. energy: 0.004 local terms energy: -62.746444 where: bonds (distance) C4'-P energy: -14.893 bonds (distance) P-C4' energy: -15.919 flat angles C4'-P-C4' energy: -12.162 flat angles P-C4'-P energy: -7.411 tors. eta vs tors. theta energy: -12.362 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: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -123.507220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.507220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.370140 (E_RNA) where: Base-Base interactions energy: -67.052 where: short stacking energy: -41.376 Base-Backbone interact. energy: -0.310 local terms energy: -57.008423 where: bonds (distance) C4'-P energy: -7.204 bonds (distance) P-C4' energy: -14.254 flat angles C4'-P-C4' energy: -14.216 flat angles P-C4'-P energy: -9.665 tors. eta vs tors. theta energy: -11.669 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -159.781859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.781859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.389623 (E_RNA) where: Base-Base interactions energy: -105.041 where: short stacking energy: -54.915 Base-Backbone interact. energy: 1.111 local terms energy: -59.459353 where: bonds (distance) C4'-P energy: -10.978 bonds (distance) P-C4' energy: -14.288 flat angles C4'-P-C4' energy: -13.415 flat angles P-C4'-P energy: -3.102 tors. eta vs tors. theta energy: -17.678 Dist. restrs. and SS energy: 3.608 (S_DIST_RNA) chem. 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: -133.630802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.630802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.630802 (E_RNA) where: Base-Base interactions energy: -69.826 where: short stacking energy: -23.938 Base-Backbone interact. energy: -1.284 local terms energy: -62.521007 where: bonds (distance) C4'-P energy: -13.063 bonds (distance) P-C4' energy: -13.696 flat angles C4'-P-C4' energy: -16.363 flat angles P-C4'-P energy: -11.207 tors. eta vs tors. theta energy: -8.191 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: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -108.592160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.592160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.420272 (E_RNA) where: Base-Base interactions energy: -54.694 where: short stacking energy: -20.968 Base-Backbone interact. energy: -0.269 local terms energy: -54.457196 where: bonds (distance) C4'-P energy: -12.383 bonds (distance) P-C4' energy: -17.210 flat angles C4'-P-C4' energy: -11.809 flat angles P-C4'-P energy: -7.872 tors. eta vs tors. theta energy: -5.184 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -134.667715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.667715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.074451 (E_RNA) where: Base-Base interactions energy: -84.033 where: short stacking energy: -42.601 Base-Backbone interact. energy: -0.784 local terms energy: -52.257426 where: bonds (distance) C4'-P energy: -12.997 bonds (distance) P-C4' energy: -16.262 flat angles C4'-P-C4' energy: -10.607 flat angles P-C4'-P energy: -6.740 tors. eta vs tors. theta energy: -5.651 Dist. restrs. and SS energy: 2.407 (S_DIST_RNA) chem. 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: -113.896088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.896088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.089212 (E_RNA) where: Base-Base interactions energy: -64.030 where: short stacking energy: -29.001 Base-Backbone interact. energy: 3.962 local terms energy: -54.021896 where: bonds (distance) C4'-P energy: -10.910 bonds (distance) P-C4' energy: -16.737 flat angles C4'-P-C4' energy: -16.007 flat angles P-C4'-P energy: -8.428 tors. eta vs tors. theta energy: -1.940 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -154.302727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.302727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.674684 (E_RNA) where: Base-Base interactions energy: -87.085 where: short stacking energy: -41.548 Base-Backbone interact. energy: -0.009 local terms energy: -67.580943 where: bonds (distance) C4'-P energy: -16.897 bonds (distance) P-C4' energy: -14.157 flat angles C4'-P-C4' energy: -14.527 flat angles P-C4'-P energy: -9.952 tors. eta vs tors. theta energy: -12.048 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -124.486597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.486597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.947565 (E_RNA) where: Base-Base interactions energy: -63.990 where: short stacking energy: -43.928 Base-Backbone interact. energy: -1.023 local terms energy: -60.934489 where: bonds (distance) C4'-P energy: -16.892 bonds (distance) P-C4' energy: -17.633 flat angles C4'-P-C4' energy: -15.191 flat angles P-C4'-P energy: -9.083 tors. eta vs tors. theta energy: -2.136 Dist. restrs. and SS energy: 1.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -154.620455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.620455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.160859 (E_RNA) where: Base-Base interactions energy: -86.131 where: short stacking energy: -36.526 Base-Backbone interact. energy: 0.008 local terms energy: -69.038073 where: bonds (distance) C4'-P energy: -16.276 bonds (distance) P-C4' energy: -16.044 flat angles C4'-P-C4' energy: -18.119 flat angles P-C4'-P energy: -11.896 tors. eta vs tors. theta energy: -6.703 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: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -129.204857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.204857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.213119 (E_RNA) where: Base-Base interactions energy: -63.511 where: short stacking energy: -34.292 Base-Backbone interact. energy: 1.018 local terms energy: -66.719957 where: bonds (distance) C4'-P energy: -15.042 bonds (distance) P-C4' energy: -18.186 flat angles C4'-P-C4' energy: -17.269 flat angles P-C4'-P energy: -9.216 tors. eta vs tors. theta energy: -7.007 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: 3 Temperature: 1.100000 Total energy: -145.733056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.733056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.733056 (E_RNA) where: Base-Base interactions energy: -79.875 where: short stacking energy: -40.855 Base-Backbone interact. energy: -0.104 local terms energy: -65.754150 where: bonds (distance) C4'-P energy: -17.339 bonds (distance) P-C4' energy: -16.922 flat angles C4'-P-C4' energy: -16.684 flat angles P-C4'-P energy: -5.648 tors. eta vs tors. theta energy: -9.161 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: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -134.011400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.011400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.221774 (E_RNA) where: Base-Base interactions energy: -83.395 where: short stacking energy: -20.332 Base-Backbone interact. energy: 0.176 local terms energy: -52.002429 where: bonds (distance) C4'-P energy: -18.310 bonds (distance) P-C4' energy: -15.966 flat angles C4'-P-C4' energy: -6.720 flat angles P-C4'-P energy: -8.740 tors. eta vs tors. theta energy: -2.266 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -173.637282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.637282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.637282 (E_RNA) where: Base-Base interactions energy: -109.989 where: short stacking energy: -69.104 Base-Backbone interact. energy: -0.673 local terms energy: -62.975023 where: bonds (distance) C4'-P energy: -12.101 bonds (distance) P-C4' energy: -12.177 flat angles C4'-P-C4' energy: -13.884 flat angles P-C4'-P energy: -7.756 tors. eta vs tors. theta energy: -17.057 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: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -131.745473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.745473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.745473 (E_RNA) where: Base-Base interactions energy: -81.855 where: short stacking energy: -43.983 Base-Backbone interact. energy: 0.044 local terms energy: -49.933707 where: bonds (distance) C4'-P energy: -8.618 bonds (distance) P-C4' energy: -15.419 flat angles C4'-P-C4' energy: -12.145 flat angles P-C4'-P energy: -5.399 tors. eta vs tors. theta energy: -8.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -123.497197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.497197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.581549 (E_RNA) where: Base-Base interactions energy: -66.364 where: short stacking energy: -32.164 Base-Backbone interact. energy: 0.494 local terms energy: -58.711299 where: bonds (distance) C4'-P energy: -14.160 bonds (distance) P-C4' energy: -15.819 flat angles C4'-P-C4' energy: -15.194 flat angles P-C4'-P energy: -9.553 tors. eta vs tors. theta energy: -3.986 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -136.865797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.865797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.865797 (E_RNA) where: Base-Base interactions energy: -75.491 where: short stacking energy: -32.373 Base-Backbone interact. energy: -0.070 local terms energy: -61.305068 where: bonds (distance) C4'-P energy: -13.791 bonds (distance) P-C4' energy: -14.531 flat angles C4'-P-C4' energy: -15.949 flat angles P-C4'-P energy: -11.457 tors. eta vs tors. theta energy: -5.576 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -151.021620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.021620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.284953 (E_RNA) where: Base-Base interactions energy: -73.828 where: short stacking energy: -55.399 Base-Backbone interact. energy: -0.030 local terms energy: -78.426510 where: bonds (distance) C4'-P energy: -15.273 bonds (distance) P-C4' energy: -19.249 flat angles C4'-P-C4' energy: -16.489 flat angles P-C4'-P energy: -10.477 tors. eta vs tors. theta energy: -16.938 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -147.247421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.247421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.894967 (E_RNA) where: Base-Base interactions energy: -82.629 where: short stacking energy: -47.904 Base-Backbone interact. energy: -0.137 local terms energy: -65.128434 where: bonds (distance) C4'-P energy: -15.426 bonds (distance) P-C4' energy: -14.180 flat angles C4'-P-C4' energy: -14.323 flat angles P-C4'-P energy: -11.556 tors. eta vs tors. theta energy: -9.644 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -154.848245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.848245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.111456 (E_RNA) where: Base-Base interactions energy: -94.717 where: short stacking energy: -43.388 Base-Backbone interact. energy: -0.188 local terms energy: -62.205522 where: bonds (distance) C4'-P energy: -15.487 bonds (distance) P-C4' energy: -13.243 flat angles C4'-P-C4' energy: -9.031 flat angles P-C4'-P energy: -14.213 tors. eta vs tors. theta energy: -10.230 Dist. restrs. and SS energy: 2.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -152.229134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.229134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.229134 (E_RNA) where: Base-Base interactions energy: -85.088 where: short stacking energy: -48.826 Base-Backbone interact. energy: -0.454 local terms energy: -66.687222 where: bonds (distance) C4'-P energy: -16.308 bonds (distance) P-C4' energy: -14.825 flat angles C4'-P-C4' energy: -16.417 flat angles P-C4'-P energy: -11.223 tors. eta vs tors. theta energy: -7.913 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -161.945179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.945179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.959792 (E_RNA) where: Base-Base interactions energy: -100.417 where: short stacking energy: -46.071 Base-Backbone interact. energy: -0.404 local terms energy: -61.139037 where: bonds (distance) C4'-P energy: -15.182 bonds (distance) P-C4' energy: -16.005 flat angles C4'-P-C4' energy: -12.260 flat angles P-C4'-P energy: -3.772 tors. eta vs tors. theta energy: -13.921 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: 7 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -132.693254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.693254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.188286 (E_RNA) where: Base-Base interactions energy: -65.089 where: short stacking energy: -38.489 Base-Backbone interact. energy: -0.122 local terms energy: -67.977467 where: bonds (distance) C4'-P energy: -13.981 bonds (distance) P-C4' energy: -17.348 flat angles C4'-P-C4' energy: -13.894 flat angles P-C4'-P energy: -9.055 tors. eta vs tors. theta energy: -13.699 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -164.623434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.623434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.766263 (E_RNA) where: Base-Base interactions energy: -105.001 where: short stacking energy: -44.970 Base-Backbone interact. energy: -0.817 local terms energy: -58.948294 where: bonds (distance) C4'-P energy: -14.474 bonds (distance) P-C4' energy: -14.448 flat angles C4'-P-C4' energy: -9.359 flat angles P-C4'-P energy: -7.913 tors. eta vs tors. theta energy: -12.755 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -137.304998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.304998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.349715 (E_RNA) where: Base-Base interactions energy: -84.586 where: short stacking energy: -42.329 Base-Backbone interact. energy: 0.678 local terms energy: -53.441958 where: bonds (distance) C4'-P energy: -14.614 bonds (distance) P-C4' energy: -14.173 flat angles C4'-P-C4' energy: -13.890 flat angles P-C4'-P energy: -5.424 tors. eta vs tors. theta energy: -5.340 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: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -138.979495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.979495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.223001 (E_RNA) where: Base-Base interactions energy: -76.451 where: short stacking energy: -30.923 Base-Backbone interact. energy: -0.059 local terms energy: -62.713518 where: bonds (distance) C4'-P energy: -13.405 bonds (distance) P-C4' energy: -15.974 flat angles C4'-P-C4' energy: -15.201 flat angles P-C4'-P energy: -8.418 tors. eta vs tors. theta energy: -9.715 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: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -136.768066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.768066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.794435 (E_RNA) where: Base-Base interactions energy: -76.534 where: short stacking energy: -37.373 Base-Backbone interact. energy: -0.060 local terms energy: -60.200856 where: bonds (distance) C4'-P energy: -16.606 bonds (distance) P-C4' energy: -12.545 flat angles C4'-P-C4' energy: -13.281 flat angles P-C4'-P energy: -8.581 tors. eta vs tors. theta energy: -9.188 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: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -150.924987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.924987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.593770 (E_RNA) where: Base-Base interactions energy: -80.307 where: short stacking energy: -57.754 Base-Backbone interact. energy: -0.111 local terms energy: -71.175576 where: bonds (distance) C4'-P energy: -14.024 bonds (distance) P-C4' energy: -15.867 flat angles C4'-P-C4' energy: -13.714 flat angles P-C4'-P energy: -12.357 tors. eta vs tors. theta energy: -15.213 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: 2, replica: 2 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -173.497866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.497866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.234465 (E_RNA) where: Base-Base interactions energy: -108.801 where: short stacking energy: -36.719 Base-Backbone interact. energy: 0.333 local terms energy: -65.766382 where: bonds (distance) C4'-P energy: -14.151 bonds (distance) P-C4' energy: -15.973 flat angles C4'-P-C4' energy: -13.879 flat angles P-C4'-P energy: -13.482 tors. eta vs tors. theta energy: -8.281 Dist. restrs. and SS energy: 0.737 (S_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: -132.613848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.613848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.036740 (E_RNA) where: Base-Base interactions energy: -68.901 where: short stacking energy: -41.169 Base-Backbone interact. energy: -1.267 local terms energy: -62.867833 where: bonds (distance) C4'-P energy: -16.470 bonds (distance) P-C4' energy: -16.597 flat angles C4'-P-C4' energy: -13.508 flat angles P-C4'-P energy: -7.812 tors. eta vs tors. theta energy: -8.481 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: 4, replica: 4 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -169.208633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.208633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.208633 (E_RNA) where: Base-Base interactions energy: -104.004 where: short stacking energy: -52.791 Base-Backbone interact. energy: -0.439 local terms energy: -64.765544 where: bonds (distance) C4'-P energy: -14.952 bonds (distance) P-C4' energy: -17.806 flat angles C4'-P-C4' energy: -16.238 flat angles P-C4'-P energy: -5.876 tors. eta vs tors. theta energy: -9.894 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: 5, replica: 5 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -154.962893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.962893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.041481 (E_RNA) where: Base-Base interactions energy: -90.724 where: short stacking energy: -51.449 Base-Backbone interact. energy: -0.325 local terms energy: -63.993029 where: bonds (distance) C4'-P energy: -10.869 bonds (distance) P-C4' energy: -17.119 flat angles C4'-P-C4' energy: -18.603 flat angles P-C4'-P energy: -6.438 tors. eta vs tors. theta energy: -10.964 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: 5 Temperature: 1.150000 Total energy: -151.715742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.715742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.753431 (E_RNA) where: Base-Base interactions energy: -92.269 where: short stacking energy: -35.193 Base-Backbone interact. energy: 1.409 local terms energy: -60.893254 where: bonds (distance) C4'-P energy: -16.407 bonds (distance) P-C4' energy: -16.386 flat angles C4'-P-C4' energy: -11.066 flat angles P-C4'-P energy: -8.736 tors. eta vs tors. theta energy: -8.299 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: 5 Temperature: 1.200000 Total energy: -105.993560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.993560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.847359 (E_RNA) where: Base-Base interactions energy: -56.612 where: short stacking energy: -26.931 Base-Backbone interact. energy: 0.028 local terms energy: -50.262714 where: bonds (distance) C4'-P energy: -17.269 bonds (distance) P-C4' energy: -14.123 flat angles C4'-P-C4' energy: -7.410 flat angles P-C4'-P energy: -13.029 tors. eta vs tors. theta energy: 1.568 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -150.108676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.108676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.712377 (E_RNA) where: Base-Base interactions energy: -96.604 where: short stacking energy: -54.897 Base-Backbone interact. energy: 0.291 local terms energy: -54.399157 where: bonds (distance) C4'-P energy: -12.726 bonds (distance) P-C4' energy: -13.638 flat angles C4'-P-C4' energy: -12.756 flat angles P-C4'-P energy: -3.943 tors. eta vs tors. theta energy: -11.336 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -134.306751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.306751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.306751 (E_RNA) where: Base-Base interactions energy: -82.587 where: short stacking energy: -34.905 Base-Backbone interact. energy: -0.078 local terms energy: -51.641624 where: bonds (distance) C4'-P energy: -13.865 bonds (distance) P-C4' energy: -11.864 flat angles C4'-P-C4' energy: -14.214 flat angles P-C4'-P energy: -6.462 tors. eta vs tors. theta energy: -5.236 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -130.771122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.771122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.792809 (E_RNA) where: Base-Base interactions energy: -72.514 where: short stacking energy: -35.073 Base-Backbone interact. energy: -0.055 local terms energy: -58.224486 where: bonds (distance) C4'-P energy: -13.840 bonds (distance) P-C4' energy: -12.051 flat angles C4'-P-C4' energy: -13.923 flat angles P-C4'-P energy: -8.010 tors. eta vs tors. theta energy: -10.401 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: 6 Temperature: 0.900000 Total energy: -187.318923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.318923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.388302 (E_RNA) where: Base-Base interactions energy: -120.270 where: short stacking energy: -41.062 Base-Backbone interact. energy: -0.451 local terms energy: -66.667363 where: bonds (distance) C4'-P energy: -15.387 bonds (distance) P-C4' energy: -14.665 flat angles C4'-P-C4' energy: -16.592 flat angles P-C4'-P energy: -12.087 tors. eta vs tors. theta energy: -7.936 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: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -155.210600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.210600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.856584 (E_RNA) where: Base-Base interactions energy: -79.722 where: short stacking energy: -45.704 Base-Backbone interact. energy: -0.059 local terms energy: -76.075639 where: bonds (distance) C4'-P energy: -19.044 bonds (distance) P-C4' energy: -14.628 flat angles C4'-P-C4' energy: -15.539 flat angles P-C4'-P energy: -8.457 tors. eta vs tors. theta energy: -18.408 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. 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: -169.981383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.981383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.981383 (E_RNA) where: Base-Base interactions energy: -101.161 where: short stacking energy: -51.403 Base-Backbone interact. energy: -0.639 local terms energy: -68.181546 where: bonds (distance) C4'-P energy: -13.775 bonds (distance) P-C4' energy: -13.894 flat angles C4'-P-C4' energy: -17.055 flat angles P-C4'-P energy: -9.572 tors. eta vs tors. theta energy: -13.885 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: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -129.596036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.596036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.013981 (E_RNA) where: Base-Base interactions energy: -67.938 where: short stacking energy: -40.329 Base-Backbone interact. energy: -0.294 local terms energy: -61.782163 where: bonds (distance) C4'-P energy: -15.377 bonds (distance) P-C4' energy: -13.861 flat angles C4'-P-C4' energy: -12.853 flat angles P-C4'-P energy: -9.662 tors. eta vs tors. theta energy: -10.029 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -174.589153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.589153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.589153 (E_RNA) where: Base-Base interactions energy: -98.957 where: short stacking energy: -63.687 Base-Backbone interact. energy: -0.325 local terms energy: -75.306704 where: bonds (distance) C4'-P energy: -12.893 bonds (distance) P-C4' energy: -15.061 flat angles C4'-P-C4' energy: -17.123 flat angles P-C4'-P energy: -12.621 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: 6, replica: 5 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -162.805340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.805340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.051141 (E_RNA) where: Base-Base interactions energy: -108.152 where: short stacking energy: -46.897 Base-Backbone interact. energy: -0.159 local terms energy: -54.740957 where: bonds (distance) C4'-P energy: -11.903 bonds (distance) P-C4' energy: -12.793 flat angles C4'-P-C4' energy: -13.550 flat angles P-C4'-P energy: -2.698 tors. eta vs tors. theta energy: -13.796 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: 7, replica: 9 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -139.590722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.590722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.663833 (E_RNA) where: Base-Base interactions energy: -77.624 where: short stacking energy: -31.985 Base-Backbone interact. energy: -0.307 local terms energy: -61.732632 where: bonds (distance) C4'-P energy: -16.771 bonds (distance) P-C4' energy: -15.961 flat angles C4'-P-C4' energy: -14.152 flat angles P-C4'-P energy: -9.055 tors. eta vs tors. theta energy: -5.792 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: 7 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -105.958538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.958538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.506544 (E_RNA) where: Base-Base interactions energy: -50.068 where: short stacking energy: -29.970 Base-Backbone interact. energy: -0.083 local terms energy: -57.356002 where: bonds (distance) C4'-P energy: -14.913 bonds (distance) P-C4' energy: -13.726 flat angles C4'-P-C4' energy: -11.558 flat angles P-C4'-P energy: -10.581 tors. eta vs tors. theta energy: -6.578 Dist. restrs. and SS energy: 1.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -123.171823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.171823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.306515 (E_RNA) where: Base-Base interactions energy: -65.685 where: short stacking energy: -26.031 Base-Backbone interact. energy: 0.553 local terms energy: -58.174176 where: bonds (distance) C4'-P energy: -12.022 bonds (distance) P-C4' energy: -12.775 flat angles C4'-P-C4' energy: -15.497 flat angles P-C4'-P energy: -12.942 tors. eta vs tors. theta energy: -4.938 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: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -127.063434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.063434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.063434 (E_RNA) where: Base-Base interactions energy: -76.734 where: short stacking energy: -35.168 Base-Backbone interact. energy: -0.091 local terms energy: -50.238502 where: bonds (distance) C4'-P energy: -18.092 bonds (distance) P-C4' energy: -13.787 flat angles C4'-P-C4' energy: -11.426 flat angles P-C4'-P energy: -0.394 tors. eta vs tors. theta energy: -6.540 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: 1, replica: 2 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -188.534515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.534515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.877356 (E_RNA) where: Base-Base interactions energy: -124.184 where: short stacking energy: -48.716 Base-Backbone interact. energy: -0.173 local terms energy: -64.520655 where: bonds (distance) C4'-P energy: -13.456 bonds (distance) P-C4' energy: -15.492 flat angles C4'-P-C4' energy: -18.191 flat angles P-C4'-P energy: -8.227 tors. eta vs tors. theta energy: -9.155 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. 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: -168.538814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.538814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.589278 (E_RNA) where: Base-Base interactions energy: -97.981 where: short stacking energy: -53.699 Base-Backbone interact. energy: 0.374 local terms energy: -70.982159 where: bonds (distance) C4'-P energy: -14.896 bonds (distance) P-C4' energy: -16.858 flat angles C4'-P-C4' energy: -17.125 flat angles P-C4'-P energy: -6.062 tors. eta vs tors. theta energy: -16.042 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -166.882830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.882830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.490710 (E_RNA) where: Base-Base interactions energy: -102.562 where: short stacking energy: -66.183 Base-Backbone interact. energy: -0.264 local terms energy: -64.665062 where: bonds (distance) C4'-P energy: -11.485 bonds (distance) P-C4' energy: -13.079 flat angles C4'-P-C4' energy: -14.374 flat angles P-C4'-P energy: -8.923 tors. eta vs tors. theta energy: -16.805 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: 4, replica: 6 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -164.382030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.382030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.382030 (E_RNA) where: Base-Base interactions energy: -99.290 where: short stacking energy: -43.044 Base-Backbone interact. energy: -0.598 local terms energy: -64.494129 where: bonds (distance) C4'-P energy: -12.271 bonds (distance) P-C4' energy: -15.000 flat angles C4'-P-C4' energy: -14.407 flat angles P-C4'-P energy: -10.767 tors. eta vs tors. theta energy: -12.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -118.647533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.647533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.499340 (E_RNA) where: Base-Base interactions energy: -62.167 where: short stacking energy: -30.912 Base-Backbone interact. energy: -1.838 local terms energy: -55.494219 where: bonds (distance) C4'-P energy: -9.048 bonds (distance) P-C4' energy: -14.620 flat angles C4'-P-C4' energy: -17.168 flat angles P-C4'-P energy: -7.685 tors. eta vs tors. theta energy: -6.974 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -142.308690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.308690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.351217 (E_RNA) where: Base-Base interactions energy: -78.939 where: short stacking energy: -42.730 Base-Backbone interact. energy: 0.071 local terms energy: -63.484059 where: bonds (distance) C4'-P energy: -15.643 bonds (distance) P-C4' energy: -16.911 flat angles C4'-P-C4' energy: -16.091 flat angles P-C4'-P energy: -4.290 tors. eta vs tors. theta energy: -10.548 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: 5 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -166.997314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.997314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.997314 (E_RNA) where: Base-Base interactions energy: -89.993 where: short stacking energy: -50.333 Base-Backbone interact. energy: -0.093 local terms energy: -76.911814 where: bonds (distance) C4'-P energy: -17.003 bonds (distance) P-C4' energy: -17.347 flat angles C4'-P-C4' energy: -14.058 flat angles P-C4'-P energy: -12.331 tors. eta vs tors. theta energy: -16.173 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: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -142.476633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.476633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.508217 (E_RNA) where: Base-Base interactions energy: -80.311 where: short stacking energy: -45.163 Base-Backbone interact. energy: -0.014 local terms energy: -62.183238 where: bonds (distance) C4'-P energy: -12.477 bonds (distance) P-C4' energy: -16.114 flat angles C4'-P-C4' energy: -17.681 flat angles P-C4'-P energy: -7.195 tors. eta vs tors. theta energy: -8.717 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: 7 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -99.562564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.562564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.340453 (E_RNA) where: Base-Base interactions energy: -46.857 where: short stacking energy: -29.830 Base-Backbone interact. energy: -0.155 local terms energy: -53.327928 where: bonds (distance) C4'-P energy: -14.689 bonds (distance) P-C4' energy: -12.002 flat angles C4'-P-C4' energy: -14.268 flat angles P-C4'-P energy: -10.775 tors. eta vs tors. theta energy: -1.593 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -136.331657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.331657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.950541 (E_RNA) where: Base-Base interactions energy: -73.286 where: short stacking energy: -43.097 Base-Backbone interact. energy: -0.779 local terms energy: -62.885000 where: bonds (distance) C4'-P energy: -13.877 bonds (distance) P-C4' energy: -12.959 flat angles C4'-P-C4' energy: -15.179 flat angles P-C4'-P energy: -10.383 tors. eta vs tors. theta energy: -10.486 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: 1, replica: 2 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -188.518502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.518502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.542315 (E_RNA) where: Base-Base interactions energy: -124.648 where: short stacking energy: -42.349 Base-Backbone interact. energy: -0.368 local terms energy: -63.526256 where: bonds (distance) C4'-P energy: -14.921 bonds (distance) P-C4' energy: -16.430 flat angles C4'-P-C4' energy: -15.073 flat angles P-C4'-P energy: -11.316 tors. eta vs tors. theta energy: -5.786 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: 8 Temperature: 0.950000 Total energy: -171.131567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.131567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.154156 (E_RNA) where: Base-Base interactions energy: -108.780 where: short stacking energy: -54.692 Base-Backbone interact. energy: -0.223 local terms energy: -62.150547 where: bonds (distance) C4'-P energy: -13.360 bonds (distance) P-C4' energy: -12.688 flat angles C4'-P-C4' energy: -12.898 flat angles P-C4'-P energy: -9.003 tors. eta vs tors. theta energy: -14.202 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: 8 Temperature: 1.000000 Total energy: -199.984339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.984339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.109246 (E_RNA) where: Base-Base interactions energy: -135.154 where: short stacking energy: -50.801 Base-Backbone interact. energy: -0.761 local terms energy: -64.194230 where: bonds (distance) C4'-P energy: -13.274 bonds (distance) P-C4' energy: -13.020 flat angles C4'-P-C4' energy: -17.481 flat angles P-C4'-P energy: -5.608 tors. eta vs tors. theta energy: -14.811 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: 3 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -138.520919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.520919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.580593 (E_RNA) where: Base-Base interactions energy: -77.921 where: short stacking energy: -49.665 Base-Backbone interact. energy: -0.313 local terms energy: -63.346331 where: bonds (distance) C4'-P energy: -14.440 bonds (distance) P-C4' energy: -13.138 flat angles C4'-P-C4' energy: -12.277 flat angles P-C4'-P energy: -9.806 tors. eta vs tors. theta energy: -13.685 Dist. restrs. and SS energy: 3.060 (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: 8 Temperature: 1.100000 Total energy: -178.635215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.635215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.745647 (E_RNA) where: Base-Base interactions energy: -118.122 where: short stacking energy: -35.034 Base-Backbone interact. energy: 0.504 local terms energy: -61.127631 where: bonds (distance) C4'-P energy: -10.136 bonds (distance) P-C4' energy: -13.796 flat angles C4'-P-C4' energy: -16.197 flat angles P-C4'-P energy: -6.140 tors. eta vs tors. theta energy: -14.859 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: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -133.529981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.529981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.629902 (E_RNA) where: Base-Base interactions energy: -77.600 where: short stacking energy: -41.689 Base-Backbone interact. energy: -0.055 local terms energy: -56.975623 where: bonds (distance) C4'-P energy: -16.716 bonds (distance) P-C4' energy: -14.365 flat angles C4'-P-C4' energy: -10.498 flat angles P-C4'-P energy: -8.253 tors. eta vs tors. theta energy: -7.144 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -151.418162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.418162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.583783 (E_RNA) where: Base-Base interactions energy: -83.633 where: short stacking energy: -46.763 Base-Backbone interact. energy: -0.942 local terms energy: -67.008588 where: bonds (distance) C4'-P energy: -16.034 bonds (distance) P-C4' energy: -15.116 flat angles C4'-P-C4' energy: -16.852 flat angles P-C4'-P energy: -7.692 tors. eta vs tors. theta energy: -11.315 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: 5 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -164.425221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.425221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.425221 (E_RNA) where: Base-Base interactions energy: -103.291 where: short stacking energy: -48.799 Base-Backbone interact. energy: -0.007 local terms energy: -61.127394 where: bonds (distance) C4'-P energy: -13.368 bonds (distance) P-C4' energy: -14.071 flat angles C4'-P-C4' energy: -12.620 flat angles P-C4'-P energy: -5.661 tors. eta vs tors. theta energy: -15.407 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: 9, replica: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -137.931780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.931780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.964104 (E_RNA) where: Base-Base interactions energy: -83.425 where: short stacking energy: -43.210 Base-Backbone interact. energy: -0.501 local terms energy: -54.038636 where: bonds (distance) C4'-P energy: -14.888 bonds (distance) P-C4' energy: -14.733 flat angles C4'-P-C4' energy: -10.773 flat angles P-C4'-P energy: -6.820 tors. eta vs tors. theta energy: -6.824 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: 7 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -107.937105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.937105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.937105 (E_RNA) where: Base-Base interactions energy: -60.629 where: short stacking energy: -26.408 Base-Backbone interact. energy: -0.065 local terms energy: -47.243699 where: bonds (distance) C4'-P energy: -14.722 bonds (distance) P-C4' energy: -9.471 flat angles C4'-P-C4' energy: -16.316 flat angles P-C4'-P energy: -6.994 tors. eta vs tors. theta energy: 0.259 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: 1, replica: 2 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -194.699691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.699691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.088494 (E_RNA) where: Base-Base interactions energy: -132.210 where: short stacking energy: -46.266 Base-Backbone interact. energy: -0.381 local terms energy: -62.497507 where: bonds (distance) C4'-P energy: -11.287 bonds (distance) P-C4' energy: -17.011 flat angles C4'-P-C4' energy: -13.751 flat angles P-C4'-P energy: -10.782 tors. eta vs tors. theta energy: -9.666 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -215.894779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.894779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.894779 (E_RNA) where: Base-Base interactions energy: -139.028 where: short stacking energy: -61.766 Base-Backbone interact. energy: -0.750 local terms energy: -76.116644 where: bonds (distance) C4'-P energy: -15.810 bonds (distance) P-C4' energy: -16.435 flat angles C4'-P-C4' energy: -13.798 flat angles P-C4'-P energy: -11.308 tors. eta vs tors. theta energy: -18.764 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: 4 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -193.700359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.700359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.813495 (E_RNA) where: Base-Base interactions energy: -122.037 where: short stacking energy: -62.750 Base-Backbone interact. energy: -0.504 local terms energy: -71.272632 where: bonds (distance) C4'-P energy: -13.240 bonds (distance) P-C4' energy: -18.662 flat angles C4'-P-C4' energy: -15.335 flat angles P-C4'-P energy: -8.752 tors. eta vs tors. theta energy: -15.283 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: 9 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -180.413351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.413351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.413351 (E_RNA) where: Base-Base interactions energy: -125.151 where: short stacking energy: -45.778 Base-Backbone interact. energy: -0.332 local terms energy: -54.930815 where: bonds (distance) C4'-P energy: -12.100 bonds (distance) P-C4' energy: -12.502 flat angles C4'-P-C4' energy: -13.040 flat angles P-C4'-P energy: -8.870 tors. eta vs tors. theta energy: -8.419 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: 5, replica: 3 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -135.680509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.680509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.508053 (E_RNA) where: Base-Base interactions energy: -83.253 where: short stacking energy: -34.206 Base-Backbone interact. energy: 0.059 local terms energy: -54.313588 where: bonds (distance) C4'-P energy: -9.985 bonds (distance) P-C4' energy: -12.960 flat angles C4'-P-C4' energy: -17.672 flat angles P-C4'-P energy: -6.661 tors. eta vs tors. theta energy: -7.035 Dist. restrs. and SS energy: 1.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -170.641754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.641754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.725467 (E_RNA) where: Base-Base interactions energy: -101.008 where: short stacking energy: -51.755 Base-Backbone interact. energy: -0.042 local terms energy: -69.675800 where: bonds (distance) C4'-P energy: -14.222 bonds (distance) P-C4' energy: -15.702 flat angles C4'-P-C4' energy: -14.574 flat angles P-C4'-P energy: -7.617 tors. eta vs tors. theta energy: -17.561 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -138.250744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.250744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.373032 (E_RNA) where: Base-Base interactions energy: -75.241 where: short stacking energy: -43.353 Base-Backbone interact. energy: -0.198 local terms energy: -62.934574 where: bonds (distance) C4'-P energy: -8.409 bonds (distance) P-C4' energy: -18.614 flat angles C4'-P-C4' energy: -12.696 flat angles P-C4'-P energy: -11.970 tors. eta vs tors. theta energy: -11.245 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: 10 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -143.376483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.376483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.376483 (E_RNA) where: Base-Base interactions energy: -83.135 where: short stacking energy: -37.241 Base-Backbone interact. energy: 0.443 local terms energy: -60.684100 where: bonds (distance) C4'-P energy: -12.262 bonds (distance) P-C4' energy: -14.755 flat angles C4'-P-C4' energy: -15.795 flat angles P-C4'-P energy: -8.654 tors. eta vs tors. theta energy: -9.219 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -148.861179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.861179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.007631 (E_RNA) where: Base-Base interactions energy: -86.337 where: short stacking energy: -35.030 Base-Backbone interact. energy: -0.616 local terms energy: -62.054194 where: bonds (distance) C4'-P energy: -18.887 bonds (distance) P-C4' energy: -17.856 flat angles C4'-P-C4' energy: -12.555 flat angles P-C4'-P energy: -7.353 tors. eta vs tors. theta energy: -5.403 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: 7 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -140.912223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.912223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.586547 (E_RNA) where: Base-Base interactions energy: -85.346 where: short stacking energy: -39.407 Base-Backbone interact. energy: -0.244 local terms energy: -55.996620 where: bonds (distance) C4'-P energy: -15.902 bonds (distance) P-C4' energy: -12.765 flat angles C4'-P-C4' energy: -13.909 flat angles P-C4'-P energy: -5.564 tors. eta vs tors. theta energy: -7.855 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -210.435882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.435882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.458770 (E_RNA) where: Base-Base interactions energy: -138.077 where: short stacking energy: -61.802 Base-Backbone interact. energy: -1.155 local terms energy: -71.226639 where: bonds (distance) C4'-P energy: -14.118 bonds (distance) P-C4' energy: -17.847 flat angles C4'-P-C4' energy: -15.951 flat angles P-C4'-P energy: -8.202 tors. eta vs tors. theta energy: -15.109 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -187.441614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.441614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.733754 (E_RNA) where: Base-Base interactions energy: -119.926 where: short stacking energy: -49.852 Base-Backbone interact. energy: -0.225 local terms energy: -67.583137 where: bonds (distance) C4'-P energy: -16.908 bonds (distance) P-C4' energy: -16.972 flat angles C4'-P-C4' energy: -16.354 flat angles P-C4'-P energy: -7.778 tors. eta vs tors. theta energy: -9.571 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: 3, replica: 4 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -209.257869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.257869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.318543 (E_RNA) where: Base-Base interactions energy: -134.792 where: short stacking energy: -60.920 Base-Backbone interact. energy: -0.034 local terms energy: -74.493059 where: bonds (distance) C4'-P energy: -17.152 bonds (distance) P-C4' energy: -14.444 flat angles C4'-P-C4' energy: -16.499 flat angles P-C4'-P energy: -11.228 tors. eta vs tors. theta energy: -15.170 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: 9 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -169.813840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.813840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.813840 (E_RNA) where: Base-Base interactions energy: -102.933 where: short stacking energy: -49.183 Base-Backbone interact. energy: -0.293 local terms energy: -66.588176 where: bonds (distance) C4'-P energy: -17.079 bonds (distance) P-C4' energy: -16.236 flat angles C4'-P-C4' energy: -15.493 flat angles P-C4'-P energy: -5.437 tors. eta vs tors. theta energy: -12.343 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: 5, replica: 8 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -166.516365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.516365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.516365 (E_RNA) where: Base-Base interactions energy: -96.939 where: short stacking energy: -41.289 Base-Backbone interact. energy: -0.187 local terms energy: -69.390024 where: bonds (distance) C4'-P energy: -15.173 bonds (distance) P-C4' energy: -17.484 flat angles C4'-P-C4' energy: -17.708 flat angles P-C4'-P energy: -10.386 tors. eta vs tors. theta energy: -8.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -115.587870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.587870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.482094 (E_RNA) where: Base-Base interactions energy: -60.932 where: short stacking energy: -34.905 Base-Backbone interact. energy: 0.577 local terms energy: -56.127170 where: bonds (distance) C4'-P energy: -10.090 bonds (distance) P-C4' energy: -8.269 flat angles C4'-P-C4' energy: -15.516 flat angles P-C4'-P energy: -9.077 tors. eta vs tors. theta energy: -13.175 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -154.286899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.286899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.298389 (E_RNA) where: Base-Base interactions energy: -97.240 where: short stacking energy: -41.639 Base-Backbone interact. energy: -0.197 local terms energy: -56.861709 where: bonds (distance) C4'-P energy: -13.700 bonds (distance) P-C4' energy: -14.655 flat angles C4'-P-C4' energy: -15.093 flat angles P-C4'-P energy: -7.010 tors. eta vs tors. theta energy: -6.404 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: 10 Temperature: 1.250000 Total energy: -126.292329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.292329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.535887 (E_RNA) where: Base-Base interactions energy: -63.535 where: short stacking energy: -31.294 Base-Backbone interact. energy: -0.433 local terms energy: -62.568260 where: bonds (distance) C4'-P energy: -16.515 bonds (distance) P-C4' energy: -15.589 flat angles C4'-P-C4' energy: -18.321 flat angles P-C4'-P energy: -7.603 tors. eta vs tors. theta energy: -4.540 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -128.737594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.737594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.798840 (E_RNA) where: Base-Base interactions energy: -73.692 where: short stacking energy: -36.493 Base-Backbone interact. energy: -0.242 local terms energy: -54.864412 where: bonds (distance) C4'-P energy: -12.640 bonds (distance) P-C4' energy: -16.012 flat angles C4'-P-C4' energy: -13.924 flat angles P-C4'-P energy: -8.210 tors. eta vs tors. theta energy: -4.078 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -118.738466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.738466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.740713 (E_RNA) where: Base-Base interactions energy: -68.439 where: short stacking energy: -26.912 Base-Backbone interact. energy: 1.884 local terms energy: -52.185290 where: bonds (distance) C4'-P energy: -18.254 bonds (distance) P-C4' energy: -12.483 flat angles C4'-P-C4' energy: -11.406 flat angles P-C4'-P energy: -7.684 tors. eta vs tors. theta energy: -2.358 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: 11 Temperature: 0.900000 Total energy: -213.777155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.777155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.777155 (E_RNA) where: Base-Base interactions energy: -140.816 where: short stacking energy: -63.889 Base-Backbone interact. energy: -0.150 local terms energy: -72.811369 where: bonds (distance) C4'-P energy: -9.328 bonds (distance) P-C4' energy: -18.080 flat angles C4'-P-C4' energy: -16.809 flat angles P-C4'-P energy: -10.731 tors. eta vs tors. theta energy: -17.864 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: 4 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -199.165592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.165592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.165592 (E_RNA) where: Base-Base interactions energy: -130.177 where: short stacking energy: -49.403 Base-Backbone interact. energy: -0.341 local terms energy: -68.647595 where: bonds (distance) C4'-P energy: -14.587 bonds (distance) P-C4' energy: -17.333 flat angles C4'-P-C4' energy: -13.382 flat angles P-C4'-P energy: -12.906 tors. eta vs tors. theta energy: -10.439 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: 3, replica: 2 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -173.982767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.982767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.124443 (E_RNA) where: Base-Base interactions energy: -124.892 where: short stacking energy: -45.392 Base-Backbone interact. energy: 4.915 local terms energy: -54.147444 where: bonds (distance) C4'-P energy: -13.128 bonds (distance) P-C4' energy: -14.405 flat angles C4'-P-C4' energy: -10.723 flat angles P-C4'-P energy: -7.585 tors. eta vs tors. theta energy: -8.306 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -171.602708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.602708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.738077 (E_RNA) where: Base-Base interactions energy: -100.069 where: short stacking energy: -48.374 Base-Backbone interact. energy: -0.170 local terms energy: -71.499057 where: bonds (distance) C4'-P energy: -14.598 bonds (distance) P-C4' energy: -17.383 flat angles C4'-P-C4' energy: -14.090 flat angles P-C4'-P energy: -13.177 tors. eta vs tors. theta energy: -12.250 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: 5, replica: 9 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -158.225847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.225847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.565234 (E_RNA) where: Base-Base interactions energy: -100.701 where: short stacking energy: -48.432 Base-Backbone interact. energy: -0.251 local terms energy: -57.612819 where: bonds (distance) C4'-P energy: -10.878 bonds (distance) P-C4' energy: -17.267 flat angles C4'-P-C4' energy: -11.893 flat angles P-C4'-P energy: -8.688 tors. eta vs tors. theta energy: -8.886 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: 10 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -154.181354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.181354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.182625 (E_RNA) where: Base-Base interactions energy: -98.062 where: short stacking energy: -42.232 Base-Backbone interact. energy: -0.371 local terms energy: -55.749928 where: bonds (distance) C4'-P energy: -14.336 bonds (distance) P-C4' energy: -15.481 flat angles C4'-P-C4' energy: -9.413 flat angles P-C4'-P energy: -6.408 tors. eta vs tors. theta energy: -10.113 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -108.725738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.725738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.867966 (E_RNA) where: Base-Base interactions energy: -52.589 where: short stacking energy: -29.517 Base-Backbone interact. energy: -0.789 local terms energy: -56.489865 where: bonds (distance) C4'-P energy: -16.113 bonds (distance) P-C4' energy: -16.034 flat angles C4'-P-C4' energy: -12.789 flat angles P-C4'-P energy: -7.371 tors. eta vs tors. theta energy: -4.184 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -119.697350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.697350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.760707 (E_RNA) where: Base-Base interactions energy: -74.138 where: short stacking energy: -38.249 Base-Backbone interact. energy: -0.353 local terms energy: -45.269869 where: bonds (distance) C4'-P energy: -8.649 bonds (distance) P-C4' energy: -14.181 flat angles C4'-P-C4' energy: -11.245 flat angles P-C4'-P energy: -9.341 tors. eta vs tors. theta energy: -1.854 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: 7 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -138.557516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.557516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.669655 (E_RNA) where: Base-Base interactions energy: -83.833 where: short stacking energy: -27.218 Base-Backbone interact. energy: -0.464 local terms energy: -54.372635 where: bonds (distance) C4'-P energy: -16.577 bonds (distance) P-C4' energy: -16.622 flat angles C4'-P-C4' energy: -12.593 flat angles P-C4'-P energy: -6.804 tors. eta vs tors. theta energy: -1.777 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: 10, replica: 5 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -84.219583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.219583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.302703 (E_RNA) where: Base-Base interactions energy: -42.546 where: short stacking energy: -16.500 Base-Backbone interact. energy: 0.983 local terms energy: -43.739536 where: bonds (distance) C4'-P energy: -15.232 bonds (distance) P-C4' energy: -14.886 flat angles C4'-P-C4' energy: -7.966 flat angles P-C4'-P energy: -8.692 tors. eta vs tors. theta energy: 3.036 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: 6 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -218.330174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.330174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.337839 (E_RNA) where: Base-Base interactions energy: -141.510 where: short stacking energy: -57.229 Base-Backbone interact. energy: 0.145 local terms energy: -76.972847 where: bonds (distance) C4'-P energy: -17.980 bonds (distance) P-C4' energy: -18.383 flat angles C4'-P-C4' energy: -14.085 flat angles P-C4'-P energy: -10.429 tors. eta vs tors. theta energy: -16.096 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -192.553549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.553549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.553549 (E_RNA) where: Base-Base interactions energy: -121.780 where: short stacking energy: -57.177 Base-Backbone interact. energy: -0.755 local terms energy: -70.019124 where: bonds (distance) C4'-P energy: -12.238 bonds (distance) P-C4' energy: -16.607 flat angles C4'-P-C4' energy: -15.201 flat angles P-C4'-P energy: -10.435 tors. eta vs tors. theta energy: -15.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -190.846939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.846939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.166284 (E_RNA) where: Base-Base interactions energy: -126.523 where: short stacking energy: -46.453 Base-Backbone interact. energy: -0.453 local terms energy: -65.190468 where: bonds (distance) C4'-P energy: -15.794 bonds (distance) P-C4' energy: -14.015 flat angles C4'-P-C4' energy: -13.818 flat angles P-C4'-P energy: -10.855 tors. eta vs tors. theta energy: -10.708 Dist. restrs. and SS energy: 1.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -178.032577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.032577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.005590 (E_RNA) where: Base-Base interactions energy: -123.876 where: short stacking energy: -51.726 Base-Backbone interact. energy: -0.015 local terms energy: -55.115084 where: bonds (distance) C4'-P energy: -15.153 bonds (distance) P-C4' energy: -10.930 flat angles C4'-P-C4' energy: -11.327 flat angles P-C4'-P energy: -6.455 tors. eta vs tors. theta energy: -11.249 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -170.381394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.381394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.582566 (E_RNA) where: Base-Base interactions energy: -105.723 where: short stacking energy: -55.772 Base-Backbone interact. energy: -0.133 local terms energy: -65.727245 where: bonds (distance) C4'-P energy: -12.238 bonds (distance) P-C4' energy: -14.483 flat angles C4'-P-C4' energy: -16.837 flat angles P-C4'-P energy: -7.126 tors. eta vs tors. theta energy: -15.043 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -134.393003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.393003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.406817 (E_RNA) where: Base-Base interactions energy: -71.977 where: short stacking energy: -33.957 Base-Backbone interact. energy: -1.448 local terms energy: -60.982125 where: bonds (distance) C4'-P energy: -15.282 bonds (distance) P-C4' energy: -12.661 flat angles C4'-P-C4' energy: -17.053 flat angles P-C4'-P energy: -8.691 tors. eta vs tors. theta energy: -7.295 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -127.025762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.025762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.025762 (E_RNA) where: Base-Base interactions energy: -66.661 where: short stacking energy: -31.377 Base-Backbone interact. energy: -2.419 local terms energy: -57.945295 where: bonds (distance) C4'-P energy: -13.059 bonds (distance) P-C4' energy: -15.885 flat angles C4'-P-C4' energy: -16.820 flat angles P-C4'-P energy: -6.350 tors. eta vs tors. theta energy: -5.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -106.340952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.340952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.551458 (E_RNA) where: Base-Base interactions energy: -56.555 where: short stacking energy: -34.991 Base-Backbone interact. energy: -0.133 local terms energy: -51.864212 where: bonds (distance) C4'-P energy: -13.844 bonds (distance) P-C4' energy: -19.342 flat angles C4'-P-C4' energy: -5.134 flat angles P-C4'-P energy: -8.053 tors. eta vs tors. theta energy: -5.491 Dist. restrs. and SS energy: 2.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -132.440625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.440625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.656235 (E_RNA) where: Base-Base interactions energy: -76.464 where: short stacking energy: -33.385 Base-Backbone interact. energy: -0.379 local terms energy: -55.813071 where: bonds (distance) C4'-P energy: -11.241 bonds (distance) P-C4' energy: -15.117 flat angles C4'-P-C4' energy: -9.908 flat angles P-C4'-P energy: -10.223 tors. eta vs tors. theta energy: -9.324 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: 10, replica: 5 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -118.114768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.114768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.402305 (E_RNA) where: Base-Base interactions energy: -64.113 where: short stacking energy: -29.345 Base-Backbone interact. energy: -0.128 local terms energy: -54.161416 where: bonds (distance) C4'-P energy: -14.882 bonds (distance) P-C4' energy: -17.012 flat angles C4'-P-C4' energy: -10.666 flat angles P-C4'-P energy: -6.454 tors. eta vs tors. theta energy: -5.148 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: 1, replica: 6 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -221.125854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.125854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.137926 (E_RNA) where: Base-Base interactions energy: -152.137 where: short stacking energy: -60.520 Base-Backbone interact. energy: -0.622 local terms energy: -68.378532 where: bonds (distance) C4'-P energy: -12.375 bonds (distance) P-C4' energy: -14.931 flat angles C4'-P-C4' energy: -16.608 flat angles P-C4'-P energy: -8.070 tors. eta vs tors. theta energy: -16.394 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: 13 Temperature: 0.950000 Total energy: -199.942518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.942518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.152320 (E_RNA) where: Base-Base interactions energy: -136.409 where: short stacking energy: -59.309 Base-Backbone interact. energy: -0.141 local terms energy: -64.602918 where: bonds (distance) C4'-P energy: -17.176 bonds (distance) P-C4' energy: -14.628 flat angles C4'-P-C4' energy: -11.548 flat angles P-C4'-P energy: -10.495 tors. eta vs tors. theta energy: -10.757 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -187.020859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.020859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.028806 (E_RNA) where: Base-Base interactions energy: -112.697 where: short stacking energy: -60.042 Base-Backbone interact. energy: -0.208 local terms energy: -74.123535 where: bonds (distance) C4'-P energy: -17.285 bonds (distance) P-C4' energy: -13.648 flat angles C4'-P-C4' energy: -15.685 flat angles P-C4'-P energy: -11.260 tors. eta vs tors. theta energy: -16.246 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -163.849925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.849925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.148471 (E_RNA) where: Base-Base interactions energy: -97.259 where: short stacking energy: -56.572 Base-Backbone interact. energy: -0.059 local terms energy: -67.831347 where: bonds (distance) C4'-P energy: -15.219 bonds (distance) P-C4' energy: -15.036 flat angles C4'-P-C4' energy: -17.609 flat angles P-C4'-P energy: -7.086 tors. eta vs tors. theta energy: -12.882 Dist. restrs. and SS energy: 1.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -183.355228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.355228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.019320 (E_RNA) where: Base-Base interactions energy: -114.636 where: short stacking energy: -52.445 Base-Backbone interact. energy: -0.993 local terms energy: -68.390236 where: bonds (distance) C4'-P energy: -12.901 bonds (distance) P-C4' energy: -15.494 flat angles C4'-P-C4' energy: -14.219 flat angles P-C4'-P energy: -9.522 tors. eta vs tors. theta energy: -16.254 Dist. restrs. and SS energy: 0.664 (S_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: 13 Temperature: 1.150000 Total energy: -144.610417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.610417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.646248 (E_RNA) where: Base-Base interactions energy: -82.510 where: short stacking energy: -43.224 Base-Backbone interact. energy: -0.873 local terms energy: -61.262627 where: bonds (distance) C4'-P energy: -9.775 bonds (distance) P-C4' energy: -16.876 flat angles C4'-P-C4' energy: -13.517 flat angles P-C4'-P energy: -10.046 tors. eta vs tors. theta energy: -11.049 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: 13 Temperature: 1.200000 Total energy: -134.454418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.454418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.496816 (E_RNA) where: Base-Base interactions energy: -75.429 where: short stacking energy: -32.110 Base-Backbone interact. energy: -2.020 local terms energy: -57.047685 where: bonds (distance) C4'-P energy: -15.120 bonds (distance) P-C4' energy: -16.633 flat angles C4'-P-C4' energy: -13.913 flat angles P-C4'-P energy: -5.367 tors. eta vs tors. theta energy: -6.014 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: 7 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -143.668070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.668070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.668070 (E_RNA) where: Base-Base interactions energy: -84.431 where: short stacking energy: -34.622 Base-Backbone interact. energy: -0.199 local terms energy: -59.038093 where: bonds (distance) C4'-P energy: -14.596 bonds (distance) P-C4' energy: -10.593 flat angles C4'-P-C4' energy: -13.240 flat angles P-C4'-P energy: -13.532 tors. eta vs tors. theta energy: -7.077 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: 3 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -99.604191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.604191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.222069 (E_RNA) where: Base-Base interactions energy: -50.341 where: short stacking energy: -29.299 Base-Backbone interact. energy: 1.488 local terms energy: -51.369718 where: bonds (distance) C4'-P energy: -13.703 bonds (distance) P-C4' energy: -14.133 flat angles C4'-P-C4' energy: -14.369 flat angles P-C4'-P energy: -5.360 tors. eta vs tors. theta energy: -3.804 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -120.819007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.819007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.923992 (E_RNA) where: Base-Base interactions energy: -75.014 where: short stacking energy: -34.086 Base-Backbone interact. energy: -0.115 local terms energy: -45.795547 where: bonds (distance) C4'-P energy: -12.900 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -4.520 flat angles P-C4'-P energy: -11.313 tors. eta vs tors. theta energy: -1.414 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: 6 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -221.094484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.094484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.094484 (E_RNA) where: Base-Base interactions energy: -144.080 where: short stacking energy: -58.907 Base-Backbone interact. energy: -0.166 local terms energy: -76.848981 where: bonds (distance) C4'-P energy: -16.424 bonds (distance) P-C4' energy: -17.696 flat angles C4'-P-C4' energy: -15.730 flat angles P-C4'-P energy: -11.140 tors. eta vs tors. theta energy: -15.860 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: 8 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -197.030283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.030283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.030283 (E_RNA) where: Base-Base interactions energy: -128.828 where: short stacking energy: -52.343 Base-Backbone interact. energy: -0.341 local terms energy: -67.860992 where: bonds (distance) C4'-P energy: -17.321 bonds (distance) P-C4' energy: -16.425 flat angles C4'-P-C4' energy: -16.570 flat angles P-C4'-P energy: -9.948 tors. eta vs tors. theta energy: -7.597 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: 3, replica: 9 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -183.761852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.761852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.761852 (E_RNA) where: Base-Base interactions energy: -111.327 where: short stacking energy: -49.880 Base-Backbone interact. energy: -0.414 local terms energy: -72.021041 where: bonds (distance) C4'-P energy: -9.731 bonds (distance) P-C4' energy: -15.912 flat angles C4'-P-C4' energy: -17.661 flat angles P-C4'-P energy: -11.554 tors. eta vs tors. theta energy: -17.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -171.167243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.167243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.210038 (E_RNA) where: Base-Base interactions energy: -102.845 where: short stacking energy: -58.894 Base-Backbone interact. energy: -0.014 local terms energy: -68.350703 where: bonds (distance) C4'-P energy: -12.240 bonds (distance) P-C4' energy: -14.070 flat angles C4'-P-C4' energy: -13.286 flat angles P-C4'-P energy: -11.528 tors. eta vs tors. theta energy: -17.226 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: 2 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -185.253204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.253204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.565229 (E_RNA) where: Base-Base interactions energy: -113.975 where: short stacking energy: -50.653 Base-Backbone interact. energy: -0.011 local terms energy: -71.579426 where: bonds (distance) C4'-P energy: -15.376 bonds (distance) P-C4' energy: -14.487 flat angles C4'-P-C4' energy: -16.588 flat angles P-C4'-P energy: -9.069 tors. eta vs tors. theta energy: -16.059 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -140.168461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.168461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.168461 (E_RNA) where: Base-Base interactions energy: -87.405 where: short stacking energy: -43.163 Base-Backbone interact. energy: -0.174 local terms energy: -52.589882 where: bonds (distance) C4'-P energy: -14.026 bonds (distance) P-C4' energy: -10.597 flat angles C4'-P-C4' energy: -9.097 flat angles P-C4'-P energy: -9.167 tors. eta vs tors. theta energy: -9.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -136.269235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.269235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.300793 (E_RNA) where: Base-Base interactions energy: -81.965 where: short stacking energy: -44.298 Base-Backbone interact. energy: -0.835 local terms energy: -53.501106 where: bonds (distance) C4'-P energy: -15.384 bonds (distance) P-C4' energy: -10.437 flat angles C4'-P-C4' energy: -9.613 flat angles P-C4'-P energy: -8.912 tors. eta vs tors. theta energy: -9.155 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: 7 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -152.155091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.155091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.163240 (E_RNA) where: Base-Base interactions energy: -92.693 where: short stacking energy: -41.362 Base-Backbone interact. energy: -0.119 local terms energy: -59.351701 where: bonds (distance) C4'-P energy: -15.625 bonds (distance) P-C4' energy: -15.772 flat angles C4'-P-C4' energy: -11.998 flat angles P-C4'-P energy: -9.181 tors. eta vs tors. theta energy: -6.776 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -124.556589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.556589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.591352 (E_RNA) where: Base-Base interactions energy: -72.293 where: short stacking energy: -39.996 Base-Backbone interact. energy: 0.201 local terms energy: -52.499270 where: bonds (distance) C4'-P energy: -11.110 bonds (distance) P-C4' energy: -15.218 flat angles C4'-P-C4' energy: -11.080 flat angles P-C4'-P energy: -5.000 tors. eta vs tors. theta energy: -10.092 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: 3 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -101.700225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.700225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.071469 (E_RNA) where: Base-Base interactions energy: -46.270 where: short stacking energy: -23.211 Base-Backbone interact. energy: -0.326 local terms energy: -58.476194 where: bonds (distance) C4'-P energy: -15.803 bonds (distance) P-C4' energy: -10.108 flat angles C4'-P-C4' energy: -15.189 flat angles P-C4'-P energy: -10.457 tors. eta vs tors. theta energy: -6.919 Dist. restrs. and SS energy: 3.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -218.418201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.418201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.423235 (E_RNA) where: Base-Base interactions energy: -151.171 where: short stacking energy: -52.018 Base-Backbone interact. energy: -0.978 local terms energy: -66.274575 where: bonds (distance) C4'-P energy: -14.680 bonds (distance) P-C4' energy: -13.448 flat angles C4'-P-C4' energy: -13.702 flat angles P-C4'-P energy: -10.816 tors. eta vs tors. theta energy: -13.628 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: 2, replica: 8 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -220.631358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.631358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.892540 (E_RNA) where: Base-Base interactions energy: -157.625 where: short stacking energy: -59.925 Base-Backbone interact. energy: -0.478 local terms energy: -62.789345 where: bonds (distance) C4'-P energy: -12.076 bonds (distance) P-C4' energy: -15.205 flat angles C4'-P-C4' energy: -11.410 flat angles P-C4'-P energy: -11.419 tors. eta vs tors. theta energy: -12.678 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: 9 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -195.652815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.652815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.652815 (E_RNA) where: Base-Base interactions energy: -128.167 where: short stacking energy: -58.089 Base-Backbone interact. energy: 0.968 local terms energy: -68.453702 where: bonds (distance) C4'-P energy: -14.992 bonds (distance) P-C4' energy: -15.091 flat angles C4'-P-C4' energy: -13.452 flat angles P-C4'-P energy: -7.920 tors. eta vs tors. theta energy: -16.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -195.001898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.001898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.001898 (E_RNA) where: Base-Base interactions energy: -123.524 where: short stacking energy: -52.307 Base-Backbone interact. energy: -1.336 local terms energy: -70.142683 where: bonds (distance) C4'-P energy: -16.717 bonds (distance) P-C4' energy: -13.166 flat angles C4'-P-C4' energy: -16.061 flat angles P-C4'-P energy: -9.176 tors. eta vs tors. theta energy: -15.022 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: 5, replica: 4 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -151.834277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.834277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.850579 (E_RNA) where: Base-Base interactions energy: -89.593 where: short stacking energy: -43.428 Base-Backbone interact. energy: -0.359 local terms energy: -61.899053 where: bonds (distance) C4'-P energy: -17.190 bonds (distance) P-C4' energy: -12.182 flat angles C4'-P-C4' energy: -12.156 flat angles P-C4'-P energy: -9.184 tors. eta vs tors. theta energy: -11.187 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -159.885926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.885926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.906230 (E_RNA) where: Base-Base interactions energy: -98.486 where: short stacking energy: -46.760 Base-Backbone interact. energy: -1.764 local terms energy: -59.656257 where: bonds (distance) C4'-P energy: -12.457 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -10.866 flat angles P-C4'-P energy: -9.392 tors. eta vs tors. theta energy: -8.985 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -150.651736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.651736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.651736 (E_RNA) where: Base-Base interactions energy: -91.218 where: short stacking energy: -40.911 Base-Backbone interact. energy: 0.215 local terms energy: -59.648009 where: bonds (distance) C4'-P energy: -11.493 bonds (distance) P-C4' energy: -15.451 flat angles C4'-P-C4' energy: -14.005 flat angles P-C4'-P energy: -9.163 tors. eta vs tors. theta energy: -9.536 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: 8, replica: 7 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -149.633587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.633587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.728875 (E_RNA) where: Base-Base interactions energy: -95.625 where: short stacking energy: -46.667 Base-Backbone interact. energy: 0.164 local terms energy: -54.268585 where: bonds (distance) C4'-P energy: -12.246 bonds (distance) P-C4' energy: -12.218 flat angles C4'-P-C4' energy: -16.284 flat angles P-C4'-P energy: -6.474 tors. eta vs tors. theta energy: -7.046 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -118.998782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.998782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.019446 (E_RNA) where: Base-Base interactions energy: -63.960 where: short stacking energy: -36.009 Base-Backbone interact. energy: -0.005 local terms energy: -55.054356 where: bonds (distance) C4'-P energy: -10.409 bonds (distance) P-C4' energy: -17.048 flat angles C4'-P-C4' energy: -10.357 flat angles P-C4'-P energy: -10.086 tors. eta vs tors. theta energy: -7.154 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: 15 Temperature: 1.350000 Total energy: -98.016287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.016287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.661754 (E_RNA) where: Base-Base interactions energy: -47.023 where: short stacking energy: -24.794 Base-Backbone interact. energy: -0.159 local terms energy: -51.479974 where: bonds (distance) C4'-P energy: -10.438 bonds (distance) P-C4' energy: -18.873 flat angles C4'-P-C4' energy: -9.711 flat angles P-C4'-P energy: -8.581 tors. eta vs tors. theta energy: -3.877 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -220.988149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.988149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.493379 (E_RNA) where: Base-Base interactions energy: -143.760 where: short stacking energy: -57.007 Base-Backbone interact. energy: -0.120 local terms energy: -77.613432 where: bonds (distance) C4'-P energy: -17.152 bonds (distance) P-C4' energy: -15.940 flat angles C4'-P-C4' energy: -17.581 flat angles P-C4'-P energy: -12.415 tors. eta vs tors. theta energy: -14.525 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -219.089751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.089751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.089751 (E_RNA) where: Base-Base interactions energy: -157.825 where: short stacking energy: -54.259 Base-Backbone interact. energy: -0.241 local terms energy: -61.024392 where: bonds (distance) C4'-P energy: -14.114 bonds (distance) P-C4' energy: -15.843 flat angles C4'-P-C4' energy: -13.809 flat angles P-C4'-P energy: -4.095 tors. eta vs tors. theta energy: -13.163 Dist. restrs. and SS energy: 0.000 (S_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: 16 Temperature: 1.000000 Total energy: -191.832557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.832557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.832557 (E_RNA) where: Base-Base interactions energy: -121.129 where: short stacking energy: -51.055 Base-Backbone interact. energy: -0.131 local terms energy: -70.572609 where: bonds (distance) C4'-P energy: -18.068 bonds (distance) P-C4' energy: -16.483 flat angles C4'-P-C4' energy: -16.418 flat angles P-C4'-P energy: -6.391 tors. eta vs tors. theta energy: -13.213 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: 4, replica: 2 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -188.796576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.796576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.796576 (E_RNA) where: Base-Base interactions energy: -127.849 where: short stacking energy: -50.097 Base-Backbone interact. energy: -0.041 local terms energy: -60.906648 where: bonds (distance) C4'-P energy: -11.299 bonds (distance) P-C4' energy: -15.817 flat angles C4'-P-C4' energy: -15.441 flat angles P-C4'-P energy: -7.979 tors. eta vs tors. theta energy: -10.371 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: 5, replica: 10 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -168.472858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.472858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.814770 (E_RNA) where: Base-Base interactions energy: -101.328 where: short stacking energy: -42.821 Base-Backbone interact. energy: 0.995 local terms energy: -68.481464 where: bonds (distance) C4'-P energy: -13.054 bonds (distance) P-C4' energy: -18.128 flat angles C4'-P-C4' energy: -15.141 flat angles P-C4'-P energy: -9.952 tors. eta vs tors. theta energy: -12.206 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: 6, replica: 4 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -173.547210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.547210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.547210 (E_RNA) where: Base-Base interactions energy: -103.155 where: short stacking energy: -54.206 Base-Backbone interact. energy: -0.098 local terms energy: -70.293816 where: bonds (distance) C4'-P energy: -17.848 bonds (distance) P-C4' energy: -12.365 flat angles C4'-P-C4' energy: -15.702 flat angles P-C4'-P energy: -10.699 tors. eta vs tors. theta energy: -13.681 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: 7, replica: 7 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -154.298035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.298035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.298035 (E_RNA) where: Base-Base interactions energy: -87.243 where: short stacking energy: -44.357 Base-Backbone interact. energy: -0.175 local terms energy: -66.879518 where: bonds (distance) C4'-P energy: -13.882 bonds (distance) P-C4' energy: -16.225 flat angles C4'-P-C4' energy: -14.957 flat angles P-C4'-P energy: -12.001 tors. eta vs tors. theta energy: -9.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -138.989145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.989145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.072769 (E_RNA) where: Base-Base interactions energy: -86.559 where: short stacking energy: -46.378 Base-Backbone interact. energy: -0.064 local terms energy: -52.449765 where: bonds (distance) C4'-P energy: -9.538 bonds (distance) P-C4' energy: -14.813 flat angles C4'-P-C4' energy: -9.546 flat angles P-C4'-P energy: -8.005 tors. eta vs tors. theta energy: -10.549 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: 5 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -138.115981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.115981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.115981 (E_RNA) where: Base-Base interactions energy: -87.398 where: short stacking energy: -42.502 Base-Backbone interact. energy: -0.111 local terms energy: -50.606562 where: bonds (distance) C4'-P energy: -13.224 bonds (distance) P-C4' energy: -16.435 flat angles C4'-P-C4' energy: -10.209 flat angles P-C4'-P energy: -4.901 tors. eta vs tors. theta energy: -5.837 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: 10, replica: 3 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -104.846605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.846605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.872189 (E_RNA) where: Base-Base interactions energy: -57.085 where: short stacking energy: -27.923 Base-Backbone interact. energy: -0.241 local terms energy: -47.546191 where: bonds (distance) C4'-P energy: -12.339 bonds (distance) P-C4' energy: -16.153 flat angles C4'-P-C4' energy: -15.968 flat angles P-C4'-P energy: -4.059 tors. eta vs tors. theta energy: 0.972 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: 8 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -221.440620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.440620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.609623 (E_RNA) where: Base-Base interactions energy: -164.565 where: short stacking energy: -63.557 Base-Backbone interact. energy: -0.291 local terms energy: -56.754249 where: bonds (distance) C4'-P energy: -11.814 bonds (distance) P-C4' energy: -14.580 flat angles C4'-P-C4' energy: -11.563 flat angles P-C4'-P energy: -7.738 tors. eta vs tors. theta energy: -11.058 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: 2, replica: 6 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -228.328934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.328934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.395979 (E_RNA) where: Base-Base interactions energy: -163.661 where: short stacking energy: -59.096 Base-Backbone interact. energy: -0.599 local terms energy: -64.136405 where: bonds (distance) C4'-P energy: -12.972 bonds (distance) P-C4' energy: -10.087 flat angles C4'-P-C4' energy: -17.000 flat angles P-C4'-P energy: -9.977 tors. eta vs tors. theta energy: -14.100 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: 3, replica: 9 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -199.549631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.549631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.557165 (E_RNA) where: Base-Base interactions energy: -132.238 where: short stacking energy: -58.289 Base-Backbone interact. energy: -0.015 local terms energy: -67.304118 where: bonds (distance) C4'-P energy: -11.320 bonds (distance) P-C4' energy: -16.309 flat angles C4'-P-C4' energy: -14.319 flat angles P-C4'-P energy: -8.871 tors. eta vs tors. theta energy: -16.485 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -194.171922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.171922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.378043 (E_RNA) where: Base-Base interactions energy: -123.461 where: short stacking energy: -52.813 Base-Backbone interact. energy: -1.088 local terms energy: -70.829254 where: bonds (distance) C4'-P energy: -14.546 bonds (distance) P-C4' energy: -12.503 flat angles C4'-P-C4' energy: -15.180 flat angles P-C4'-P energy: -11.404 tors. eta vs tors. theta energy: -17.196 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -155.190380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.190380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.190380 (E_RNA) where: Base-Base interactions energy: -92.173 where: short stacking energy: -40.489 Base-Backbone interact. energy: -0.221 local terms energy: -62.796718 where: bonds (distance) C4'-P energy: -15.305 bonds (distance) P-C4' energy: -17.613 flat angles C4'-P-C4' energy: -11.686 flat angles P-C4'-P energy: -7.874 tors. eta vs tors. theta energy: -10.319 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: 6, replica: 7 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -148.036358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.036358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.036358 (E_RNA) where: Base-Base interactions energy: -85.762 where: short stacking energy: -42.228 Base-Backbone interact. energy: -0.005 local terms energy: -62.269624 where: bonds (distance) C4'-P energy: -13.028 bonds (distance) P-C4' energy: -17.738 flat angles C4'-P-C4' energy: -14.550 flat angles P-C4'-P energy: -5.533 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: 7, replica: 4 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -140.249374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.249374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.289549 (E_RNA) where: Base-Base interactions energy: -77.116 where: short stacking energy: -41.300 Base-Backbone interact. energy: 0.384 local terms energy: -63.557735 where: bonds (distance) C4'-P energy: -14.107 bonds (distance) P-C4' energy: -17.095 flat angles C4'-P-C4' energy: -15.793 flat angles P-C4'-P energy: -9.943 tors. eta vs tors. theta energy: -6.620 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: 1 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -137.130253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.130253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.161570 (E_RNA) where: Base-Base interactions energy: -82.541 where: short stacking energy: -43.756 Base-Backbone interact. energy: -0.065 local terms energy: -54.556341 where: bonds (distance) C4'-P energy: -14.220 bonds (distance) P-C4' energy: -13.660 flat angles C4'-P-C4' energy: -9.211 flat angles P-C4'-P energy: -10.012 tors. eta vs tors. theta energy: -7.453 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -120.812884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.812884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.812884 (E_RNA) where: Base-Base interactions energy: -73.358 where: short stacking energy: -29.087 Base-Backbone interact. energy: 0.074 local terms energy: -47.528633 where: bonds (distance) C4'-P energy: -15.045 bonds (distance) P-C4' energy: -11.350 flat angles C4'-P-C4' energy: -11.971 flat angles P-C4'-P energy: -5.378 tors. eta vs tors. theta energy: -3.784 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: 10, replica: 3 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -106.509384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.509384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.512008 (E_RNA) where: Base-Base interactions energy: -67.641 where: short stacking energy: -29.867 Base-Backbone interact. energy: -2.336 local terms energy: -36.534698 where: bonds (distance) C4'-P energy: -14.641 bonds (distance) P-C4' energy: -13.013 flat angles C4'-P-C4' energy: -1.338 flat angles P-C4'-P energy: -6.324 tors. eta vs tors. theta energy: -1.219 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: 6 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -237.047664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.047664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.047664 (E_RNA) where: Base-Base interactions energy: -164.455 where: short stacking energy: -65.686 Base-Backbone interact. energy: -1.475 local terms energy: -71.117392 where: bonds (distance) C4'-P energy: -15.899 bonds (distance) P-C4' energy: -13.631 flat angles C4'-P-C4' energy: -15.578 flat angles P-C4'-P energy: -11.362 tors. eta vs tors. theta energy: -14.648 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: 2, replica: 8 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -196.005108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.005108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.024066 (E_RNA) where: Base-Base interactions energy: -125.463 where: short stacking energy: -47.508 Base-Backbone interact. energy: -0.326 local terms energy: -70.235061 where: bonds (distance) C4'-P energy: -13.327 bonds (distance) P-C4' energy: -14.694 flat angles C4'-P-C4' energy: -15.282 flat angles P-C4'-P energy: -9.922 tors. eta vs tors. theta energy: -17.011 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: 2 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -171.973000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.973000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.973000 (E_RNA) where: Base-Base interactions energy: -104.208 where: short stacking energy: -43.992 Base-Backbone interact. energy: -0.949 local terms energy: -66.816488 where: bonds (distance) C4'-P energy: -15.865 bonds (distance) P-C4' energy: -17.386 flat angles C4'-P-C4' energy: -13.414 flat angles P-C4'-P energy: -10.952 tors. eta vs tors. theta energy: -9.200 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -194.561429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.561429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.580187 (E_RNA) where: Base-Base interactions energy: -121.816 where: short stacking energy: -53.501 Base-Backbone interact. energy: -0.346 local terms energy: -72.418538 where: bonds (distance) C4'-P energy: -16.967 bonds (distance) P-C4' energy: -16.159 flat angles C4'-P-C4' energy: -16.449 flat angles P-C4'-P energy: -7.108 tors. eta vs tors. theta energy: -15.736 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: 7 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -167.198145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.198145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.198145 (E_RNA) where: Base-Base interactions energy: -102.088 where: short stacking energy: -53.087 Base-Backbone interact. energy: -0.304 local terms energy: -64.806408 where: bonds (distance) C4'-P energy: -12.570 bonds (distance) P-C4' energy: -17.576 flat angles C4'-P-C4' energy: -15.798 flat angles P-C4'-P energy: -6.803 tors. eta vs tors. theta energy: -12.059 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: 6, replica: 10 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -157.456610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.456610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.769791 (E_RNA) where: Base-Base interactions energy: -96.716 where: short stacking energy: -39.158 Base-Backbone interact. energy: -0.163 local terms energy: -60.890918 where: bonds (distance) C4'-P energy: -14.806 bonds (distance) P-C4' energy: -15.680 flat angles C4'-P-C4' energy: -14.502 flat angles P-C4'-P energy: -7.077 tors. eta vs tors. theta energy: -8.826 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: 7, replica: 4 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -142.011599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.011599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.227613 (E_RNA) where: Base-Base interactions energy: -80.663 where: short stacking energy: -33.343 Base-Backbone interact. energy: -0.456 local terms energy: -61.108089 where: bonds (distance) C4'-P energy: -15.157 bonds (distance) P-C4' energy: -16.976 flat angles C4'-P-C4' energy: -12.279 flat angles P-C4'-P energy: -13.603 tors. eta vs tors. theta energy: -3.093 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -130.942191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.942191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.017131 (E_RNA) where: Base-Base interactions energy: -71.471 where: short stacking energy: -34.350 Base-Backbone interact. energy: -0.207 local terms energy: -59.338790 where: bonds (distance) C4'-P energy: -15.757 bonds (distance) P-C4' energy: -15.473 flat angles C4'-P-C4' energy: -15.336 flat angles P-C4'-P energy: -6.865 tors. eta vs tors. theta energy: -5.908 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: 3 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -142.260695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.260695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.263228 (E_RNA) where: Base-Base interactions energy: -89.390 where: short stacking energy: -35.598 Base-Backbone interact. energy: -0.199 local terms energy: -52.673905 where: bonds (distance) C4'-P energy: -15.467 bonds (distance) P-C4' energy: -12.644 flat angles C4'-P-C4' energy: -14.163 flat angles P-C4'-P energy: -6.611 tors. eta vs tors. theta energy: -3.790 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -122.918242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.918242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.434275 (E_RNA) where: Base-Base interactions energy: -69.934 where: short stacking energy: -32.154 Base-Backbone interact. energy: -0.605 local terms energy: -53.895715 where: bonds (distance) C4'-P energy: -16.308 bonds (distance) P-C4' energy: -15.911 flat angles C4'-P-C4' energy: -9.994 flat angles P-C4'-P energy: -9.161 tors. eta vs tors. theta energy: -2.520 Dist. restrs. and SS energy: 1.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -225.526753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.526753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.697172 (E_RNA) where: Base-Base interactions energy: -161.200 where: short stacking energy: -48.134 Base-Backbone interact. energy: 0.005 local terms energy: -64.502725 where: bonds (distance) C4'-P energy: -10.143 bonds (distance) P-C4' energy: -17.205 flat angles C4'-P-C4' energy: -16.656 flat angles P-C4'-P energy: -8.471 tors. eta vs tors. theta energy: -12.028 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: 2 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -194.674735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.674735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.674735 (E_RNA) where: Base-Base interactions energy: -131.830 where: short stacking energy: -58.450 Base-Backbone interact. energy: -0.010 local terms energy: -62.833763 where: bonds (distance) C4'-P energy: -10.138 bonds (distance) P-C4' energy: -9.477 flat angles C4'-P-C4' energy: -11.895 flat angles P-C4'-P energy: -11.709 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: 3, replica: 8 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -205.721092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.721092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.721092 (E_RNA) where: Base-Base interactions energy: -131.002 where: short stacking energy: -59.406 Base-Backbone interact. energy: -0.101 local terms energy: -74.617823 where: bonds (distance) C4'-P energy: -17.120 bonds (distance) P-C4' energy: -14.438 flat angles C4'-P-C4' energy: -15.274 flat angles P-C4'-P energy: -9.226 tors. eta vs tors. theta energy: -18.560 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: 4, replica: 7 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -165.236337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.236337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.579413 (E_RNA) where: Base-Base interactions energy: -98.837 where: short stacking energy: -43.643 Base-Backbone interact. energy: -0.009 local terms energy: -66.733175 where: bonds (distance) C4'-P energy: -15.191 bonds (distance) P-C4' energy: -18.218 flat angles C4'-P-C4' energy: -14.616 flat angles P-C4'-P energy: -10.026 tors. eta vs tors. theta energy: -8.683 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -191.997902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.997902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.997902 (E_RNA) where: Base-Base interactions energy: -127.618 where: short stacking energy: -55.769 Base-Backbone interact. energy: -0.037 local terms energy: -64.343227 where: bonds (distance) C4'-P energy: -13.446 bonds (distance) P-C4' energy: -11.712 flat angles C4'-P-C4' energy: -14.454 flat angles P-C4'-P energy: -9.277 tors. eta vs tors. theta energy: -15.453 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: 4 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -153.345652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.345652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.345652 (E_RNA) where: Base-Base interactions energy: -94.107 where: short stacking energy: -62.951 Base-Backbone interact. energy: -0.009 local terms energy: -59.229682 where: bonds (distance) C4'-P energy: -9.932 bonds (distance) P-C4' energy: -15.198 flat angles C4'-P-C4' energy: -11.951 flat angles P-C4'-P energy: -9.636 tors. eta vs tors. theta energy: -12.513 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: 10 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -154.422021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.422021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.526243 (E_RNA) where: Base-Base interactions energy: -87.637 where: short stacking energy: -45.514 Base-Backbone interact. energy: -0.004 local terms energy: -66.885555 where: bonds (distance) C4'-P energy: -15.117 bonds (distance) P-C4' energy: -16.604 flat angles C4'-P-C4' energy: -13.975 flat angles P-C4'-P energy: -9.735 tors. eta vs tors. theta energy: -11.456 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: 3 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -142.640775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.640775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.640775 (E_RNA) where: Base-Base interactions energy: -91.525 where: short stacking energy: -45.365 Base-Backbone interact. energy: 0.864 local terms energy: -51.979509 where: bonds (distance) C4'-P energy: -14.548 bonds (distance) P-C4' energy: -12.757 flat angles C4'-P-C4' energy: -9.419 flat angles P-C4'-P energy: -3.593 tors. eta vs tors. theta energy: -11.662 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: 9, replica: 1 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -148.778026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.778026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.782786 (E_RNA) where: Base-Base interactions energy: -86.220 where: short stacking energy: -43.477 Base-Backbone interact. energy: -0.103 local terms energy: -62.459345 where: bonds (distance) C4'-P energy: -14.481 bonds (distance) P-C4' energy: -18.161 flat angles C4'-P-C4' energy: -9.952 flat angles P-C4'-P energy: -10.769 tors. eta vs tors. theta energy: -9.096 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: 5 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -123.584726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.584726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.607708 (E_RNA) where: Base-Base interactions energy: -88.482 where: short stacking energy: -42.972 Base-Backbone interact. energy: -0.477 local terms energy: -34.649180 where: bonds (distance) C4'-P energy: -5.728 bonds (distance) P-C4' energy: -9.016 flat angles C4'-P-C4' energy: -7.930 flat angles P-C4'-P energy: -4.815 tors. eta vs tors. theta energy: -7.160 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: 6 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -233.396677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.396677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.396677 (E_RNA) where: Base-Base interactions energy: -163.053 where: short stacking energy: -63.527 Base-Backbone interact. energy: -0.554 local terms energy: -69.789379 where: bonds (distance) C4'-P energy: -14.825 bonds (distance) P-C4' energy: -15.945 flat angles C4'-P-C4' energy: -15.912 flat angles P-C4'-P energy: -8.037 tors. eta vs tors. theta energy: -15.070 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: 2, replica: 2 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -211.180036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.180036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.180036 (E_RNA) where: Base-Base interactions energy: -129.452 where: short stacking energy: -62.317 Base-Backbone interact. energy: -0.330 local terms energy: -81.398028 where: bonds (distance) C4'-P energy: -15.518 bonds (distance) P-C4' energy: -17.588 flat angles C4'-P-C4' energy: -18.308 flat angles P-C4'-P energy: -11.528 tors. eta vs tors. theta energy: -18.456 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -201.410793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.410793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.454803 (E_RNA) where: Base-Base interactions energy: -130.105 where: short stacking energy: -63.227 Base-Backbone interact. energy: -0.484 local terms energy: -70.865983 where: bonds (distance) C4'-P energy: -13.824 bonds (distance) P-C4' energy: -15.499 flat angles C4'-P-C4' energy: -16.543 flat angles P-C4'-P energy: -9.288 tors. eta vs tors. theta energy: -15.712 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: 20 Temperature: 1.050000 Total energy: -162.996860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.996860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.057755 (E_RNA) where: Base-Base interactions energy: -110.859 where: short stacking energy: -46.816 Base-Backbone interact. energy: -0.199 local terms energy: -51.999714 where: bonds (distance) C4'-P energy: -16.379 bonds (distance) P-C4' energy: -12.423 flat angles C4'-P-C4' energy: -8.776 flat angles P-C4'-P energy: -6.244 tors. eta vs tors. theta energy: -8.177 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -184.669327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.669327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.742049 (E_RNA) where: Base-Base interactions energy: -122.924 where: short stacking energy: -54.956 Base-Backbone interact. energy: -0.117 local terms energy: -61.701638 where: bonds (distance) C4'-P energy: -15.789 bonds (distance) P-C4' energy: -14.282 flat angles C4'-P-C4' energy: -14.577 flat angles P-C4'-P energy: -1.574 tors. eta vs tors. theta energy: -15.480 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -144.355992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.355992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.373512 (E_RNA) where: Base-Base interactions energy: -87.692 where: short stacking energy: -44.723 Base-Backbone interact. energy: -0.077 local terms energy: -56.604862 where: bonds (distance) C4'-P energy: -13.170 bonds (distance) P-C4' energy: -13.254 flat angles C4'-P-C4' energy: -13.728 flat angles P-C4'-P energy: -10.009 tors. eta vs tors. theta energy: -6.443 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -147.856229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.856229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.064649 (E_RNA) where: Base-Base interactions energy: -92.256 where: short stacking energy: -42.938 Base-Backbone interact. energy: -0.261 local terms energy: -55.548054 where: bonds (distance) C4'-P energy: -10.027 bonds (distance) P-C4' energy: -8.714 flat angles C4'-P-C4' energy: -11.689 flat angles P-C4'-P energy: -13.036 tors. eta vs tors. theta energy: -12.082 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: 8, replica: 3 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -127.270634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.270634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.270634 (E_RNA) where: Base-Base interactions energy: -80.822 where: short stacking energy: -45.876 Base-Backbone interact. energy: -0.435 local terms energy: -46.012945 where: bonds (distance) C4'-P energy: -9.922 bonds (distance) P-C4' energy: -5.620 flat angles C4'-P-C4' energy: -12.034 flat angles P-C4'-P energy: -8.796 tors. eta vs tors. theta energy: -9.641 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: 9, replica: 5 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -126.092637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.092637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.113468 (E_RNA) where: Base-Base interactions energy: -64.196 where: short stacking energy: -31.707 Base-Backbone interact. energy: -0.033 local terms energy: -61.884585 where: bonds (distance) C4'-P energy: -15.401 bonds (distance) P-C4' energy: -13.856 flat angles C4'-P-C4' energy: -14.416 flat angles P-C4'-P energy: -10.737 tors. eta vs tors. theta energy: -7.475 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: 20 Temperature: 1.350000 Total energy: -119.881438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.881438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.881438 (E_RNA) where: Base-Base interactions energy: -70.583 where: short stacking energy: -36.542 Base-Backbone interact. energy: -0.283 local terms energy: -49.015112 where: bonds (distance) C4'-P energy: -6.645 bonds (distance) P-C4' energy: -17.313 flat angles C4'-P-C4' energy: -10.403 flat angles P-C4'-P energy: -4.357 tors. eta vs tors. theta energy: -10.296 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: 1, replica: 6 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -224.313538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.313538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.313538 (E_RNA) where: Base-Base interactions energy: -151.378 where: short stacking energy: -56.639 Base-Backbone interact. energy: -0.327 local terms energy: -72.608421 where: bonds (distance) C4'-P energy: -13.144 bonds (distance) P-C4' energy: -19.796 flat angles C4'-P-C4' energy: -12.718 flat angles P-C4'-P energy: -11.999 tors. eta vs tors. theta energy: -14.951 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: 2, replica: 2 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -204.323653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.323653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.326007 (E_RNA) where: Base-Base interactions energy: -127.842 where: short stacking energy: -53.585 Base-Backbone interact. energy: -0.487 local terms energy: -75.997808 where: bonds (distance) C4'-P energy: -14.541 bonds (distance) P-C4' energy: -16.949 flat angles C4'-P-C4' energy: -14.764 flat angles P-C4'-P energy: -11.108 tors. eta vs tors. theta energy: -18.636 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: 8 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -198.585270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.585270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.624481 (E_RNA) where: Base-Base interactions energy: -135.885 where: short stacking energy: -51.269 Base-Backbone interact. energy: -0.208 local terms energy: -62.531280 where: bonds (distance) C4'-P energy: -14.411 bonds (distance) P-C4' energy: -12.911 flat angles C4'-P-C4' energy: -15.904 flat angles P-C4'-P energy: -8.647 tors. eta vs tors. theta energy: -10.657 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: 9 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -188.116176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.116176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.140833 (E_RNA) where: Base-Base interactions energy: -117.691 where: short stacking energy: -58.344 Base-Backbone interact. energy: 0.484 local terms energy: -70.933785 where: bonds (distance) C4'-P energy: -18.287 bonds (distance) P-C4' energy: -10.186 flat angles C4'-P-C4' energy: -13.163 flat angles P-C4'-P energy: -11.638 tors. eta vs tors. theta energy: -17.660 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -160.701824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.701824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.721514 (E_RNA) where: Base-Base interactions energy: -95.516 where: short stacking energy: -41.167 Base-Backbone interact. energy: -0.049 local terms energy: -65.156631 where: bonds (distance) C4'-P energy: -14.771 bonds (distance) P-C4' energy: -16.756 flat angles C4'-P-C4' energy: -13.763 flat angles P-C4'-P energy: -9.698 tors. eta vs tors. theta energy: -10.168 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -152.164899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.164899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.164899 (E_RNA) where: Base-Base interactions energy: -92.785 where: short stacking energy: -54.408 Base-Backbone interact. energy: -0.024 local terms energy: -59.355570 where: bonds (distance) C4'-P energy: -17.009 bonds (distance) P-C4' energy: -13.957 flat angles C4'-P-C4' energy: -8.645 flat angles P-C4'-P energy: -5.400 tors. eta vs tors. theta energy: -14.344 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: 10 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -152.991467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.991467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.054241 (E_RNA) where: Base-Base interactions energy: -84.957 where: short stacking energy: -35.653 Base-Backbone interact. energy: -0.228 local terms energy: -67.869292 where: bonds (distance) C4'-P energy: -14.872 bonds (distance) P-C4' energy: -14.663 flat angles C4'-P-C4' energy: -18.169 flat angles P-C4'-P energy: -10.235 tors. eta vs tors. theta energy: -9.931 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: 5 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -134.331777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.331777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.575059 (E_RNA) where: Base-Base interactions energy: -80.238 where: short stacking energy: -32.814 Base-Backbone interact. energy: -0.868 local terms energy: -56.469392 where: bonds (distance) C4'-P energy: -17.376 bonds (distance) P-C4' energy: -17.569 flat angles C4'-P-C4' energy: -11.819 flat angles P-C4'-P energy: -4.289 tors. eta vs tors. theta energy: -5.416 Dist. restrs. and SS energy: 3.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -148.008252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.008252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.008252 (E_RNA) where: Base-Base interactions energy: -85.165 where: short stacking energy: -42.437 Base-Backbone interact. energy: -0.323 local terms energy: -62.519995 where: bonds (distance) C4'-P energy: -13.948 bonds (distance) P-C4' energy: -16.400 flat angles C4'-P-C4' energy: -14.719 flat angles P-C4'-P energy: -5.988 tors. eta vs tors. theta energy: -11.464 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: 10, replica: 1 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -137.272848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.272848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.291720 (E_RNA) where: Base-Base interactions energy: -85.383 where: short stacking energy: -29.529 Base-Backbone interact. energy: -0.489 local terms energy: -51.419010 where: bonds (distance) C4'-P energy: -14.064 bonds (distance) P-C4' energy: -17.330 flat angles C4'-P-C4' energy: -9.188 flat angles P-C4'-P energy: -7.899 tors. eta vs tors. theta energy: -2.938 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: 22 Temperature: 0.900000 Total energy: -227.893485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.893485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.916669 (E_RNA) where: Base-Base interactions energy: -156.322 where: short stacking energy: -62.074 Base-Backbone interact. energy: 0.342 local terms energy: -71.936572 where: bonds (distance) C4'-P energy: -11.594 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -17.492 flat angles P-C4'-P energy: -10.398 tors. eta vs tors. theta energy: -17.271 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -205.180981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.180981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.377397 (E_RNA) where: Base-Base interactions energy: -124.034 where: short stacking energy: -55.792 Base-Backbone interact. energy: -0.378 local terms energy: -80.964604 where: bonds (distance) C4'-P energy: -16.283 bonds (distance) P-C4' energy: -17.337 flat angles C4'-P-C4' energy: -18.579 flat angles P-C4'-P energy: -13.873 tors. eta vs tors. theta energy: -14.893 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -206.552267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.552267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.600520 (E_RNA) where: Base-Base interactions energy: -139.115 where: short stacking energy: -50.130 Base-Backbone interact. energy: 1.007 local terms energy: -68.492822 where: bonds (distance) C4'-P energy: -12.165 bonds (distance) P-C4' energy: -15.671 flat angles C4'-P-C4' energy: -18.553 flat angles P-C4'-P energy: -8.952 tors. eta vs tors. theta energy: -13.152 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: 9 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -181.204247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.204247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.228723 (E_RNA) where: Base-Base interactions energy: -118.394 where: short stacking energy: -50.483 Base-Backbone interact. energy: -0.120 local terms energy: -62.714762 where: bonds (distance) C4'-P energy: -15.977 bonds (distance) P-C4' energy: -16.147 flat angles C4'-P-C4' energy: -13.550 flat angles P-C4'-P energy: -4.332 tors. eta vs tors. theta energy: -12.709 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: 4 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -163.054885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.054885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.110047 (E_RNA) where: Base-Base interactions energy: -93.917 where: short stacking energy: -48.745 Base-Backbone interact. energy: -0.005 local terms energy: -69.188390 where: bonds (distance) C4'-P energy: -12.926 bonds (distance) P-C4' energy: -13.012 flat angles C4'-P-C4' energy: -16.878 flat angles P-C4'-P energy: -8.352 tors. eta vs tors. theta energy: -18.021 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -125.986767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.986767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.986767 (E_RNA) where: Base-Base interactions energy: -76.065 where: short stacking energy: -34.133 Base-Backbone interact. energy: 0.605 local terms energy: -50.527191 where: bonds (distance) C4'-P energy: -12.648 bonds (distance) P-C4' energy: -12.409 flat angles C4'-P-C4' energy: -15.219 flat angles P-C4'-P energy: -5.514 tors. eta vs tors. theta energy: -4.736 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: 22 Temperature: 1.200000 Total energy: -142.938852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.938852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.080477 (E_RNA) where: Base-Base interactions energy: -81.141 where: short stacking energy: -47.545 Base-Backbone interact. energy: -0.149 local terms energy: -63.790516 where: bonds (distance) C4'-P energy: -15.778 bonds (distance) P-C4' energy: -11.116 flat angles C4'-P-C4' energy: -15.578 flat angles P-C4'-P energy: -8.586 tors. eta vs tors. theta energy: -12.733 Dist. restrs. and SS energy: 2.142 (S_DIST_RNA) chem. 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: -132.560297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.560297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.711546 (E_RNA) where: Base-Base interactions energy: -78.179 where: short stacking energy: -41.502 Base-Backbone interact. energy: -0.275 local terms energy: -56.257067 where: bonds (distance) C4'-P energy: -14.326 bonds (distance) P-C4' energy: -15.057 flat angles C4'-P-C4' energy: -15.281 flat angles P-C4'-P energy: -5.978 tors. eta vs tors. theta energy: -5.615 Dist. restrs. and SS energy: 2.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -132.305262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.305262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.332730 (E_RNA) where: Base-Base interactions energy: -78.183 where: short stacking energy: -35.387 Base-Backbone interact. energy: -0.107 local terms energy: -54.042482 where: bonds (distance) C4'-P energy: -14.456 bonds (distance) P-C4' energy: -14.190 flat angles C4'-P-C4' energy: -9.641 flat angles P-C4'-P energy: -10.671 tors. eta vs tors. theta energy: -5.085 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -134.954974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.954974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.958557 (E_RNA) where: Base-Base interactions energy: -87.357 where: short stacking energy: -34.895 Base-Backbone interact. energy: 1.473 local terms energy: -49.074638 where: bonds (distance) C4'-P energy: -16.586 bonds (distance) P-C4' energy: -15.086 flat angles C4'-P-C4' energy: -9.725 flat angles P-C4'-P energy: -7.415 tors. eta vs tors. theta energy: -0.262 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: 23 Temperature: 0.900000 Total energy: -215.900489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.900489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.917974 (E_RNA) where: Base-Base interactions energy: -148.131 where: short stacking energy: -50.599 Base-Backbone interact. energy: -0.966 local terms energy: -66.820714 where: bonds (distance) C4'-P energy: -16.225 bonds (distance) P-C4' energy: -15.593 flat angles C4'-P-C4' energy: -13.964 flat angles P-C4'-P energy: -10.273 tors. eta vs tors. theta energy: -10.766 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: 8 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -201.590699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.590699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.590699 (E_RNA) where: Base-Base interactions energy: -132.715 where: short stacking energy: -57.685 Base-Backbone interact. energy: -1.008 local terms energy: -67.867374 where: bonds (distance) C4'-P energy: -12.467 bonds (distance) P-C4' energy: -17.812 flat angles C4'-P-C4' energy: -16.707 flat angles P-C4'-P energy: -10.559 tors. eta vs tors. theta energy: -10.322 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: 3, replica: 2 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -182.039321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.039321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.039321 (E_RNA) where: Base-Base interactions energy: -117.072 where: short stacking energy: -54.688 Base-Backbone interact. energy: -0.297 local terms energy: -64.669868 where: bonds (distance) C4'-P energy: -18.150 bonds (distance) P-C4' energy: -9.002 flat angles C4'-P-C4' energy: -12.098 flat angles P-C4'-P energy: -7.645 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: 4, replica: 9 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -172.587091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.587091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.778033 (E_RNA) where: Base-Base interactions energy: -106.041 where: short stacking energy: -45.116 Base-Backbone interact. energy: -0.082 local terms energy: -66.655193 where: bonds (distance) C4'-P energy: -16.490 bonds (distance) P-C4' energy: -13.788 flat angles C4'-P-C4' energy: -13.910 flat angles P-C4'-P energy: -8.815 tors. eta vs tors. theta energy: -13.652 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -147.566587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.566587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.637353 (E_RNA) where: Base-Base interactions energy: -81.582 where: short stacking energy: -49.615 Base-Backbone interact. energy: -0.092 local terms energy: -65.963082 where: bonds (distance) C4'-P energy: -13.293 bonds (distance) P-C4' energy: -16.523 flat angles C4'-P-C4' energy: -16.217 flat angles P-C4'-P energy: -8.718 tors. eta vs tors. theta energy: -11.213 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: 5 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -145.383258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.383258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.018252 (E_RNA) where: Base-Base interactions energy: -88.082 where: short stacking energy: -45.328 Base-Backbone interact. energy: -0.002 local terms energy: -59.934895 where: bonds (distance) C4'-P energy: -12.921 bonds (distance) P-C4' energy: -14.090 flat angles C4'-P-C4' energy: -15.330 flat angles P-C4'-P energy: -7.494 tors. eta vs tors. theta energy: -10.099 Dist. restrs. and SS energy: 2.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -141.853378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.853378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.865675 (E_RNA) where: Base-Base interactions energy: -88.792 where: short stacking energy: -43.755 Base-Backbone interact. energy: -0.108 local terms energy: -52.965509 where: bonds (distance) C4'-P energy: -10.996 bonds (distance) P-C4' energy: -12.210 flat angles C4'-P-C4' energy: -13.283 flat angles P-C4'-P energy: -8.651 tors. eta vs tors. theta energy: -7.826 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -149.251367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.251367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.288757 (E_RNA) where: Base-Base interactions energy: -86.800 where: short stacking energy: -41.584 Base-Backbone interact. energy: -0.103 local terms energy: -62.385190 where: bonds (distance) C4'-P energy: -15.393 bonds (distance) P-C4' energy: -14.169 flat angles C4'-P-C4' energy: -12.829 flat angles P-C4'-P energy: -7.881 tors. eta vs tors. theta energy: -12.113 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: 23 Temperature: 1.300000 Total energy: -127.398669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.398669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.869227 (E_RNA) where: Base-Base interactions energy: -70.021 where: short stacking energy: -33.638 Base-Backbone interact. energy: -0.402 local terms energy: -58.446063 where: bonds (distance) C4'-P energy: -13.355 bonds (distance) P-C4' energy: -15.565 flat angles C4'-P-C4' energy: -15.096 flat angles P-C4'-P energy: -6.619 tors. eta vs tors. theta energy: -7.811 Dist. restrs. and SS energy: 1.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -136.239747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.239747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.239747 (E_RNA) where: Base-Base interactions energy: -87.716 where: short stacking energy: -30.031 Base-Backbone interact. energy: -0.913 local terms energy: -47.610718 where: bonds (distance) C4'-P energy: -12.169 bonds (distance) P-C4' energy: -7.028 flat angles C4'-P-C4' energy: -14.230 flat angles P-C4'-P energy: -10.219 tors. eta vs tors. theta energy: -3.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -231.034316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.034316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.161928 (E_RNA) where: Base-Base interactions energy: -154.059 where: short stacking energy: -65.676 Base-Backbone interact. energy: -0.886 local terms energy: -76.216915 where: bonds (distance) C4'-P energy: -14.242 bonds (distance) P-C4' energy: -17.714 flat angles C4'-P-C4' energy: -15.864 flat angles P-C4'-P energy: -9.708 tors. eta vs tors. theta energy: -18.689 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -214.380645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.380645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.389152 (E_RNA) where: Base-Base interactions energy: -139.279 where: short stacking energy: -58.242 Base-Backbone interact. energy: -0.264 local terms energy: -74.845940 where: bonds (distance) C4'-P energy: -17.185 bonds (distance) P-C4' energy: -15.601 flat angles C4'-P-C4' energy: -15.699 flat angles P-C4'-P energy: -10.667 tors. eta vs tors. theta energy: -15.693 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: 24 Temperature: 1.000000 Total energy: -191.916404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.916404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.421701 (E_RNA) where: Base-Base interactions energy: -118.590 where: short stacking energy: -61.569 Base-Backbone interact. energy: -0.825 local terms energy: -73.007265 where: bonds (distance) C4'-P energy: -18.414 bonds (distance) P-C4' energy: -15.422 flat angles C4'-P-C4' energy: -13.924 flat angles P-C4'-P energy: -8.723 tors. eta vs tors. theta energy: -16.524 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -158.064003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.064003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.383666 (E_RNA) where: Base-Base interactions energy: -90.221 where: short stacking energy: -48.551 Base-Backbone interact. energy: -0.092 local terms energy: -69.070500 where: bonds (distance) C4'-P energy: -17.011 bonds (distance) P-C4' energy: -15.618 flat angles C4'-P-C4' energy: -15.404 flat angles P-C4'-P energy: -9.867 tors. eta vs tors. theta energy: -11.171 Dist. restrs. and SS energy: 1.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -156.908046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.908046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.286005 (E_RNA) where: Base-Base interactions energy: -87.756 where: short stacking energy: -52.186 Base-Backbone interact. energy: -0.024 local terms energy: -69.505868 where: bonds (distance) C4'-P energy: -14.006 bonds (distance) P-C4' energy: -15.662 flat angles C4'-P-C4' energy: -15.143 flat angles P-C4'-P energy: -10.323 tors. eta vs tors. theta energy: -14.371 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -144.491203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.491203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.563868 (E_RNA) where: Base-Base interactions energy: -93.729 where: short stacking energy: -46.117 Base-Backbone interact. energy: 0.525 local terms energy: -51.359757 where: bonds (distance) C4'-P energy: -10.661 bonds (distance) P-C4' energy: -14.127 flat angles C4'-P-C4' energy: -13.735 flat angles P-C4'-P energy: -7.066 tors. eta vs tors. theta energy: -5.770 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: 1 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -159.955832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.955832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.026193 (E_RNA) where: Base-Base interactions energy: -99.780 where: short stacking energy: -49.511 Base-Backbone interact. energy: -0.450 local terms energy: -59.796117 where: bonds (distance) C4'-P energy: -14.780 bonds (distance) P-C4' energy: -17.569 flat angles C4'-P-C4' energy: -8.098 flat angles P-C4'-P energy: -9.298 tors. eta vs tors. theta energy: -10.051 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: 7 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -138.734445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.734445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.933462 (E_RNA) where: Base-Base interactions energy: -75.377 where: short stacking energy: -40.100 Base-Backbone interact. energy: -0.151 local terms energy: -63.405812 where: bonds (distance) C4'-P energy: -15.742 bonds (distance) P-C4' energy: -13.472 flat angles C4'-P-C4' energy: -13.478 flat angles P-C4'-P energy: -7.882 tors. eta vs tors. theta energy: -12.832 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: 10 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -129.508773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.508773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.508773 (E_RNA) where: Base-Base interactions energy: -71.729 where: short stacking energy: -40.361 Base-Backbone interact. energy: -0.768 local terms energy: -57.011648 where: bonds (distance) C4'-P energy: -16.044 bonds (distance) P-C4' energy: -10.469 flat angles C4'-P-C4' energy: -12.509 flat angles P-C4'-P energy: -8.442 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: 10, replica: 3 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -134.186751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.186751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.186751 (E_RNA) where: Base-Base interactions energy: -77.503 where: short stacking energy: -30.639 Base-Backbone interact. energy: -0.347 local terms energy: -56.337160 where: bonds (distance) C4'-P energy: -13.281 bonds (distance) P-C4' energy: -18.278 flat angles C4'-P-C4' energy: -14.649 flat angles P-C4'-P energy: -6.658 tors. eta vs tors. theta energy: -3.471 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: 1, replica: 6 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -223.552860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.552860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.778065 (E_RNA) where: Base-Base interactions energy: -147.505 where: short stacking energy: -61.104 Base-Backbone interact. energy: -0.120 local terms energy: -76.152979 where: bonds (distance) C4'-P energy: -17.864 bonds (distance) P-C4' energy: -16.167 flat angles C4'-P-C4' energy: -12.612 flat angles P-C4'-P energy: -10.832 tors. eta vs tors. theta energy: -18.678 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: 8 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -205.532496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.532496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.532496 (E_RNA) where: Base-Base interactions energy: -136.330 where: short stacking energy: -54.066 Base-Backbone interact. energy: -0.180 local terms energy: -69.022434 where: bonds (distance) C4'-P energy: -11.498 bonds (distance) P-C4' energy: -16.582 flat angles C4'-P-C4' energy: -15.902 flat angles P-C4'-P energy: -9.394 tors. eta vs tors. theta energy: -15.647 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: 3, replica: 2 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -199.105934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.105934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.033838 (E_RNA) where: Base-Base interactions energy: -129.277 where: short stacking energy: -63.264 Base-Backbone interact. energy: -0.056 local terms energy: -71.700795 where: bonds (distance) C4'-P energy: -14.475 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -13.249 flat angles P-C4'-P energy: -11.994 tors. eta vs tors. theta energy: -17.482 Dist. restrs. and SS energy: 1.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -177.669498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.669498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.669498 (E_RNA) where: Base-Base interactions energy: -113.023 where: short stacking energy: -52.966 Base-Backbone interact. energy: 0.333 local terms energy: -64.979164 where: bonds (distance) C4'-P energy: -15.579 bonds (distance) P-C4' energy: -14.861 flat angles C4'-P-C4' energy: -14.857 flat angles P-C4'-P energy: -6.158 tors. eta vs tors. theta energy: -13.525 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: 5, replica: 4 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -183.487724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.487724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.487724 (E_RNA) where: Base-Base interactions energy: -116.402 where: short stacking energy: -59.235 Base-Backbone interact. energy: -0.178 local terms energy: -66.907187 where: bonds (distance) C4'-P energy: -16.143 bonds (distance) P-C4' energy: -15.760 flat angles C4'-P-C4' energy: -11.019 flat angles P-C4'-P energy: -7.006 tors. eta vs tors. theta energy: -16.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -151.462896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.462896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.077290 (E_RNA) where: Base-Base interactions energy: -91.216 where: short stacking energy: -47.975 Base-Backbone interact. energy: -0.117 local terms energy: -60.744786 where: bonds (distance) C4'-P energy: -10.866 bonds (distance) P-C4' energy: -16.668 flat angles C4'-P-C4' energy: -13.267 flat angles P-C4'-P energy: -6.970 tors. eta vs tors. theta energy: -12.973 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -146.485021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.485021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.485021 (E_RNA) where: Base-Base interactions energy: -86.575 where: short stacking energy: -34.434 Base-Backbone interact. energy: -0.224 local terms energy: -59.685624 where: bonds (distance) C4'-P energy: -15.397 bonds (distance) P-C4' energy: -14.616 flat angles C4'-P-C4' energy: -13.982 flat angles P-C4'-P energy: -9.712 tors. eta vs tors. theta energy: -5.978 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: 8, replica: 10 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -149.401056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.401056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.421995 (E_RNA) where: Base-Base interactions energy: -87.883 where: short stacking energy: -43.357 Base-Backbone interact. energy: -0.260 local terms energy: -61.278897 where: bonds (distance) C4'-P energy: -10.694 bonds (distance) P-C4' energy: -17.546 flat angles C4'-P-C4' energy: -8.654 flat angles P-C4'-P energy: -12.716 tors. eta vs tors. theta energy: -11.668 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: 9, replica: 7 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -139.789134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.789134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.806531 (E_RNA) where: Base-Base interactions energy: -74.300 where: short stacking energy: -43.231 Base-Backbone interact. energy: -0.050 local terms energy: -65.456544 where: bonds (distance) C4'-P energy: -14.814 bonds (distance) P-C4' energy: -16.410 flat angles C4'-P-C4' energy: -10.478 flat angles P-C4'-P energy: -11.272 tors. eta vs tors. theta energy: -12.483 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: 25 Temperature: 1.350000 Total energy: -131.555246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.555246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.669592 (E_RNA) where: Base-Base interactions energy: -80.649 where: short stacking energy: -30.641 Base-Backbone interact. energy: -0.861 local terms energy: -50.159578 where: bonds (distance) C4'-P energy: -15.083 bonds (distance) P-C4' energy: -14.775 flat angles C4'-P-C4' energy: -10.376 flat angles P-C4'-P energy: -9.316 tors. eta vs tors. theta energy: -0.610 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: 6 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -223.066785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.066785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.690334 (E_RNA) where: Base-Base interactions energy: -149.580 where: short stacking energy: -61.927 Base-Backbone interact. energy: 0.652 local terms energy: -75.762598 where: bonds (distance) C4'-P energy: -16.556 bonds (distance) P-C4' energy: -18.422 flat angles C4'-P-C4' energy: -13.806 flat angles P-C4'-P energy: -10.836 tors. eta vs tors. theta energy: -16.143 Dist. restrs. and SS energy: 1.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -200.397139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.397139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.397139 (E_RNA) where: Base-Base interactions energy: -130.469 where: short stacking energy: -45.105 Base-Backbone interact. energy: -0.622 local terms energy: -69.305945 where: bonds (distance) C4'-P energy: -15.372 bonds (distance) P-C4' energy: -15.704 flat angles C4'-P-C4' energy: -12.899 flat angles P-C4'-P energy: -11.646 tors. eta vs tors. theta energy: -13.685 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: 3, replica: 9 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -175.317151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.317151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.318701 (E_RNA) where: Base-Base interactions energy: -96.880 where: short stacking energy: -58.445 Base-Backbone interact. energy: -0.001 local terms energy: -78.437361 where: bonds (distance) C4'-P energy: -16.291 bonds (distance) P-C4' energy: -13.880 flat angles C4'-P-C4' energy: -16.632 flat angles P-C4'-P energy: -14.487 tors. eta vs tors. theta energy: -17.147 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: 26 Temperature: 1.050000 Total energy: -205.667939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.667939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.910489 (E_RNA) where: Base-Base interactions energy: -125.744 where: short stacking energy: -72.053 Base-Backbone interact. energy: -0.004 local terms energy: -80.162365 where: bonds (distance) C4'-P energy: -14.334 bonds (distance) P-C4' energy: -14.984 flat angles C4'-P-C4' energy: -18.647 flat angles P-C4'-P energy: -8.767 tors. eta vs tors. theta energy: -23.430 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: 5, replica: 4 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -179.077189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.077189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.077189 (E_RNA) where: Base-Base interactions energy: -111.167 where: short stacking energy: -55.120 Base-Backbone interact. energy: -0.669 local terms energy: -67.240870 where: bonds (distance) C4'-P energy: -17.036 bonds (distance) P-C4' energy: -11.024 flat angles C4'-P-C4' energy: -17.667 flat angles P-C4'-P energy: -8.471 tors. eta vs tors. theta energy: -13.043 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: 6, replica: 5 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -135.327616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.327616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.327616 (E_RNA) where: Base-Base interactions energy: -80.674 where: short stacking energy: -36.805 Base-Backbone interact. energy: -0.333 local terms energy: -54.320252 where: bonds (distance) C4'-P energy: -16.817 bonds (distance) P-C4' energy: -14.668 flat angles C4'-P-C4' energy: -11.166 flat angles P-C4'-P energy: -4.733 tors. eta vs tors. theta energy: -6.936 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: 7, replica: 10 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -140.217461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.217461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.217461 (E_RNA) where: Base-Base interactions energy: -78.204 where: short stacking energy: -36.305 Base-Backbone interact. energy: -0.484 local terms energy: -61.529064 where: bonds (distance) C4'-P energy: -15.510 bonds (distance) P-C4' energy: -13.554 flat angles C4'-P-C4' energy: -11.261 flat angles P-C4'-P energy: -9.633 tors. eta vs tors. theta energy: -11.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -149.041022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.041022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.041022 (E_RNA) where: Base-Base interactions energy: -82.515 where: short stacking energy: -41.859 Base-Backbone interact. energy: -0.030 local terms energy: -66.495548 where: bonds (distance) C4'-P energy: -15.865 bonds (distance) P-C4' energy: -18.315 flat angles C4'-P-C4' energy: -13.291 flat angles P-C4'-P energy: -6.646 tors. eta vs tors. theta energy: -12.378 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: 9, replica: 7 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -120.714644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.714644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.775240 (E_RNA) where: Base-Base interactions energy: -66.403 where: short stacking energy: -32.503 Base-Backbone interact. energy: -0.017 local terms energy: -54.354963 where: bonds (distance) C4'-P energy: -12.881 bonds (distance) P-C4' energy: -16.283 flat angles C4'-P-C4' energy: -14.023 flat angles P-C4'-P energy: -5.870 tors. eta vs tors. theta energy: -5.299 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: 3 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -134.459853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.459853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.473789 (E_RNA) where: Base-Base interactions energy: -78.487 where: short stacking energy: -39.145 Base-Backbone interact. energy: -0.215 local terms energy: -55.772330 where: bonds (distance) C4'-P energy: -17.297 bonds (distance) P-C4' energy: -13.147 flat angles C4'-P-C4' energy: -11.360 flat angles P-C4'-P energy: -5.793 tors. eta vs tors. theta energy: -8.176 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: 27 Temperature: 0.900000 Total energy: -223.993861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.993861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.679639 (E_RNA) where: Base-Base interactions energy: -150.618 where: short stacking energy: -66.812 Base-Backbone interact. energy: 0.199 local terms energy: -75.260259 where: bonds (distance) C4'-P energy: -13.985 bonds (distance) P-C4' energy: -16.815 flat angles C4'-P-C4' energy: -16.336 flat angles P-C4'-P energy: -12.218 tors. eta vs tors. theta energy: -15.906 Dist. restrs. and SS energy: 1.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -223.472384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.472384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.561735 (E_RNA) where: Base-Base interactions energy: -153.904 where: short stacking energy: -55.418 Base-Backbone interact. energy: -0.550 local terms energy: -69.107560 where: bonds (distance) C4'-P energy: -15.819 bonds (distance) P-C4' energy: -14.736 flat angles C4'-P-C4' energy: -15.795 flat angles P-C4'-P energy: -10.483 tors. eta vs tors. theta energy: -12.274 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -178.879942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.879942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.044168 (E_RNA) where: Base-Base interactions energy: -108.376 where: short stacking energy: -47.679 Base-Backbone interact. energy: -0.752 local terms energy: -69.916373 where: bonds (distance) C4'-P energy: -15.981 bonds (distance) P-C4' energy: -13.678 flat angles C4'-P-C4' energy: -15.891 flat angles P-C4'-P energy: -11.406 tors. eta vs tors. theta energy: -12.961 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: 4, replica: 2 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -187.189814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.189814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.214163 (E_RNA) where: Base-Base interactions energy: -112.700 where: short stacking energy: -50.673 Base-Backbone interact. energy: -0.275 local terms energy: -74.239208 where: bonds (distance) C4'-P energy: -15.753 bonds (distance) P-C4' energy: -14.650 flat angles C4'-P-C4' energy: -13.402 flat angles P-C4'-P energy: -13.610 tors. eta vs tors. theta energy: -16.824 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: 4 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -150.581181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.581181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.702734 (E_RNA) where: Base-Base interactions energy: -84.558 where: short stacking energy: -51.468 Base-Backbone interact. energy: -0.115 local terms energy: -66.030200 where: bonds (distance) C4'-P energy: -13.781 bonds (distance) P-C4' energy: -16.256 flat angles C4'-P-C4' energy: -14.552 flat angles P-C4'-P energy: -10.783 tors. eta vs tors. theta energy: -10.658 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: 10 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -149.046471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.046471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.046471 (E_RNA) where: Base-Base interactions energy: -96.036 where: short stacking energy: -46.167 Base-Backbone interact. energy: -0.085 local terms energy: -52.925506 where: bonds (distance) C4'-P energy: -8.136 bonds (distance) P-C4' energy: -14.291 flat angles C4'-P-C4' energy: -13.717 flat angles P-C4'-P energy: -9.854 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: 7, replica: 5 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -149.441259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.441259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.441259 (E_RNA) where: Base-Base interactions energy: -82.888 where: short stacking energy: -43.980 Base-Backbone interact. energy: -0.370 local terms energy: -66.183304 where: bonds (distance) C4'-P energy: -17.174 bonds (distance) P-C4' energy: -17.213 flat angles C4'-P-C4' energy: -14.123 flat angles P-C4'-P energy: -11.033 tors. eta vs tors. theta energy: -6.640 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: 8, replica: 1 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -140.450240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.450240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.450240 (E_RNA) where: Base-Base interactions energy: -86.267 where: short stacking energy: -43.492 Base-Backbone interact. energy: -0.153 local terms energy: -54.030572 where: bonds (distance) C4'-P energy: -12.872 bonds (distance) P-C4' energy: -10.587 flat angles C4'-P-C4' energy: -14.415 flat angles P-C4'-P energy: -7.270 tors. eta vs tors. theta energy: -8.887 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: 9, replica: 7 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -135.342542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.342542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.342542 (E_RNA) where: Base-Base interactions energy: -84.948 where: short stacking energy: -34.952 Base-Backbone interact. energy: -0.294 local terms energy: -50.100758 where: bonds (distance) C4'-P energy: -11.302 bonds (distance) P-C4' energy: -14.962 flat angles C4'-P-C4' energy: -7.780 flat angles P-C4'-P energy: -10.642 tors. eta vs tors. theta energy: -5.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -119.840211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.840211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.366561 (E_RNA) where: Base-Base interactions energy: -60.356 where: short stacking energy: -31.699 Base-Backbone interact. energy: -0.090 local terms energy: -61.920021 where: bonds (distance) C4'-P energy: -15.120 bonds (distance) P-C4' energy: -14.779 flat angles C4'-P-C4' energy: -14.980 flat angles P-C4'-P energy: -10.367 tors. eta vs tors. theta energy: -6.675 Dist. restrs. and SS energy: 2.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -220.737555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.737555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.779720 (E_RNA) where: Base-Base interactions energy: -148.961 where: short stacking energy: -56.995 Base-Backbone interact. energy: -0.222 local terms energy: -71.596953 where: bonds (distance) C4'-P energy: -14.806 bonds (distance) P-C4' energy: -16.095 flat angles C4'-P-C4' energy: -16.810 flat angles P-C4'-P energy: -8.814 tors. eta vs tors. theta energy: -15.073 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: 28 Temperature: 0.950000 Total energy: -223.276767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.276767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.301690 (E_RNA) where: Base-Base interactions energy: -152.712 where: short stacking energy: -51.618 Base-Backbone interact. energy: -0.423 local terms energy: -71.167297 where: bonds (distance) C4'-P energy: -15.332 bonds (distance) P-C4' energy: -18.552 flat angles C4'-P-C4' energy: -13.492 flat angles P-C4'-P energy: -9.592 tors. eta vs tors. theta energy: -14.199 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -191.117522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.117522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.117522 (E_RNA) where: Base-Base interactions energy: -117.188 where: short stacking energy: -64.510 Base-Backbone interact. energy: -0.016 local terms energy: -73.912765 where: bonds (distance) C4'-P energy: -14.781 bonds (distance) P-C4' energy: -13.865 flat angles C4'-P-C4' energy: -13.365 flat angles P-C4'-P energy: -13.088 tors. eta vs tors. theta energy: -18.814 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: 9 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -181.561618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.561618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.844602 (E_RNA) where: Base-Base interactions energy: -113.018 where: short stacking energy: -54.563 Base-Backbone interact. energy: -0.057 local terms energy: -68.769814 where: bonds (distance) C4'-P energy: -14.751 bonds (distance) P-C4' energy: -15.060 flat angles C4'-P-C4' energy: -12.304 flat angles P-C4'-P energy: -9.452 tors. eta vs tors. theta energy: -17.202 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -162.364254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.364254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.372983 (E_RNA) where: Base-Base interactions energy: -99.369 where: short stacking energy: -38.739 Base-Backbone interact. energy: -0.536 local terms energy: -62.468552 where: bonds (distance) C4'-P energy: -15.947 bonds (distance) P-C4' energy: -13.560 flat angles C4'-P-C4' energy: -17.594 flat angles P-C4'-P energy: -7.896 tors. eta vs tors. theta energy: -7.471 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: 28 Temperature: 1.150000 Total energy: -146.138670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.138670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.314297 (E_RNA) where: Base-Base interactions energy: -87.299 where: short stacking energy: -41.374 Base-Backbone interact. energy: -0.327 local terms energy: -59.688289 where: bonds (distance) C4'-P energy: -12.747 bonds (distance) P-C4' energy: -13.285 flat angles C4'-P-C4' energy: -15.830 flat angles P-C4'-P energy: -10.226 tors. eta vs tors. theta energy: -7.602 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -144.847388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.847388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.171728 (E_RNA) where: Base-Base interactions energy: -94.859 where: short stacking energy: -34.754 Base-Backbone interact. energy: -0.442 local terms energy: -49.870781 where: bonds (distance) C4'-P energy: -12.975 bonds (distance) P-C4' energy: -15.374 flat angles C4'-P-C4' energy: -12.554 flat angles P-C4'-P energy: -6.213 tors. eta vs tors. theta energy: -2.755 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: 8, replica: 5 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -160.020290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.020290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.020290 (E_RNA) where: Base-Base interactions energy: -93.421 where: short stacking energy: -36.666 Base-Backbone interact. energy: -0.789 local terms energy: -65.809818 where: bonds (distance) C4'-P energy: -14.561 bonds (distance) P-C4' energy: -18.454 flat angles C4'-P-C4' energy: -16.923 flat angles P-C4'-P energy: -10.719 tors. eta vs tors. theta energy: -5.152 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -141.804739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.804739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.863427 (E_RNA) where: Base-Base interactions energy: -87.027 where: short stacking energy: -38.902 Base-Backbone interact. energy: -0.157 local terms energy: -54.679442 where: bonds (distance) C4'-P energy: -17.277 bonds (distance) P-C4' energy: -7.749 flat angles C4'-P-C4' energy: -12.771 flat angles P-C4'-P energy: -7.560 tors. eta vs tors. theta energy: -9.323 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: 7 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -127.733854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.733854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.733854 (E_RNA) where: Base-Base interactions energy: -86.400 where: short stacking energy: -31.013 Base-Backbone interact. energy: 0.017 local terms energy: -41.350743 where: bonds (distance) C4'-P energy: -8.640 bonds (distance) P-C4' energy: -11.240 flat angles C4'-P-C4' energy: -12.962 flat angles P-C4'-P energy: -7.240 tors. eta vs tors. theta energy: -1.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -210.766485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.766485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.766485 (E_RNA) where: Base-Base interactions energy: -144.825 where: short stacking energy: -63.877 Base-Backbone interact. energy: -0.235 local terms energy: -65.706745 where: bonds (distance) C4'-P energy: -13.736 bonds (distance) P-C4' energy: -16.184 flat angles C4'-P-C4' energy: -12.206 flat angles P-C4'-P energy: -9.280 tors. eta vs tors. theta energy: -14.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -231.374633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.374633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.695275 (E_RNA) where: Base-Base interactions energy: -157.054 where: short stacking energy: -56.552 Base-Backbone interact. energy: -0.339 local terms energy: -75.302093 where: bonds (distance) C4'-P energy: -15.914 bonds (distance) P-C4' energy: -16.942 flat angles C4'-P-C4' energy: -15.557 flat angles P-C4'-P energy: -12.757 tors. eta vs tors. theta energy: -14.131 Dist. restrs. and SS energy: 1.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -189.996523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.996523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.019213 (E_RNA) where: Base-Base interactions energy: -112.774 where: short stacking energy: -67.256 Base-Backbone interact. energy: -0.002 local terms energy: -77.243887 where: bonds (distance) C4'-P energy: -16.266 bonds (distance) P-C4' energy: -13.399 flat angles C4'-P-C4' energy: -16.362 flat angles P-C4'-P energy: -13.459 tors. eta vs tors. theta energy: -17.758 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: 9 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -180.077339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.077339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.249482 (E_RNA) where: Base-Base interactions energy: -114.533 where: short stacking energy: -54.615 Base-Backbone interact. energy: -0.056 local terms energy: -65.659848 where: bonds (distance) C4'-P energy: -13.108 bonds (distance) P-C4' energy: -9.600 flat angles C4'-P-C4' energy: -14.259 flat angles P-C4'-P energy: -12.731 tors. eta vs tors. theta energy: -15.961 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -160.506833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.506833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.506833 (E_RNA) where: Base-Base interactions energy: -104.985 where: short stacking energy: -44.244 Base-Backbone interact. energy: -0.177 local terms energy: -55.344942 where: bonds (distance) C4'-P energy: -11.200 bonds (distance) P-C4' energy: -11.805 flat angles C4'-P-C4' energy: -15.022 flat angles P-C4'-P energy: -9.544 tors. eta vs tors. theta energy: -7.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -153.529643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.529643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.727025 (E_RNA) where: Base-Base interactions energy: -91.351 where: short stacking energy: -46.421 Base-Backbone interact. energy: -0.224 local terms energy: -62.152144 where: bonds (distance) C4'-P energy: -11.237 bonds (distance) P-C4' energy: -14.427 flat angles C4'-P-C4' energy: -14.291 flat angles P-C4'-P energy: -8.272 tors. eta vs tors. theta energy: -13.926 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: 7, replica: 1 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -162.166142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.166142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.261731 (E_RNA) where: Base-Base interactions energy: -99.962 where: short stacking energy: -42.567 Base-Backbone interact. energy: -0.003 local terms energy: -62.297208 where: bonds (distance) C4'-P energy: -12.813 bonds (distance) P-C4' energy: -16.537 flat angles C4'-P-C4' energy: -7.677 flat angles P-C4'-P energy: -10.807 tors. eta vs tors. theta energy: -14.464 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: 29 Temperature: 1.250000 Total energy: -145.753636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.753636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.794577 (E_RNA) where: Base-Base interactions energy: -82.672 where: short stacking energy: -38.135 Base-Backbone interact. energy: 0.151 local terms energy: -63.273214 where: bonds (distance) C4'-P energy: -15.057 bonds (distance) P-C4' energy: -17.438 flat angles C4'-P-C4' energy: -16.577 flat angles P-C4'-P energy: -6.687 tors. eta vs tors. theta energy: -7.513 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -133.562602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.562602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.961257 (E_RNA) where: Base-Base interactions energy: -85.268 where: short stacking energy: -49.269 Base-Backbone interact. energy: -0.671 local terms energy: -50.022580 where: bonds (distance) C4'-P energy: -10.814 bonds (distance) P-C4' energy: -4.188 flat angles C4'-P-C4' energy: -13.148 flat angles P-C4'-P energy: -10.543 tors. eta vs tors. theta energy: -11.330 Dist. restrs. and SS energy: 2.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -126.448426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.448426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.791142 (E_RNA) where: Base-Base interactions energy: -84.077 where: short stacking energy: -30.556 Base-Backbone interact. energy: -0.354 local terms energy: -42.360066 where: bonds (distance) C4'-P energy: -11.596 bonds (distance) P-C4' energy: -13.447 flat angles C4'-P-C4' energy: -9.489 flat angles P-C4'-P energy: -5.471 tors. eta vs tors. theta energy: -2.357 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -230.806313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.806313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.205094 (E_RNA) where: Base-Base interactions energy: -162.977 where: short stacking energy: -65.251 Base-Backbone interact. energy: -0.419 local terms energy: -68.809392 where: bonds (distance) C4'-P energy: -14.854 bonds (distance) P-C4' energy: -11.367 flat angles C4'-P-C4' energy: -15.350 flat angles P-C4'-P energy: -10.535 tors. eta vs tors. theta energy: -16.704 Dist. restrs. and SS energy: 1.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -198.203401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.203401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.203401 (E_RNA) where: Base-Base interactions energy: -133.034 where: short stacking energy: -53.302 Base-Backbone interact. energy: -1.086 local terms energy: -64.083884 where: bonds (distance) C4'-P energy: -13.936 bonds (distance) P-C4' energy: -14.488 flat angles C4'-P-C4' energy: -14.335 flat angles P-C4'-P energy: -9.600 tors. eta vs tors. theta energy: -11.726 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: 3, replica: 9 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -199.353168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.353168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.387447 (E_RNA) where: Base-Base interactions energy: -132.425 where: short stacking energy: -53.996 Base-Backbone interact. energy: -0.465 local terms energy: -66.497491 where: bonds (distance) C4'-P energy: -14.594 bonds (distance) P-C4' energy: -12.411 flat angles C4'-P-C4' energy: -13.619 flat angles P-C4'-P energy: -9.193 tors. eta vs tors. theta energy: -16.681 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: 2 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -172.811975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.811975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.966758 (E_RNA) where: Base-Base interactions energy: -99.506 where: short stacking energy: -55.224 Base-Backbone interact. energy: -0.050 local terms energy: -73.410762 where: bonds (distance) C4'-P energy: -16.925 bonds (distance) P-C4' energy: -17.027 flat angles C4'-P-C4' energy: -15.312 flat angles P-C4'-P energy: -9.319 tors. eta vs tors. theta energy: -14.828 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: 5, replica: 4 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -169.512158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.512158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.512158 (E_RNA) where: Base-Base interactions energy: -104.601 where: short stacking energy: -49.559 Base-Backbone interact. energy: -0.238 local terms energy: -64.673682 where: bonds (distance) C4'-P energy: -14.278 bonds (distance) P-C4' energy: -13.767 flat angles C4'-P-C4' energy: -11.585 flat angles P-C4'-P energy: -10.397 tors. eta vs tors. theta energy: -14.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -169.559015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.559015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.595022 (E_RNA) where: Base-Base interactions energy: -107.454 where: short stacking energy: -42.572 Base-Backbone interact. energy: -0.451 local terms energy: -61.689904 where: bonds (distance) C4'-P energy: -13.604 bonds (distance) P-C4' energy: -14.064 flat angles C4'-P-C4' energy: -12.975 flat angles P-C4'-P energy: -13.934 tors. eta vs tors. theta energy: -7.112 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: 1 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -159.874876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.874876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.353536 (E_RNA) where: Base-Base interactions energy: -91.507 where: short stacking energy: -39.433 Base-Backbone interact. energy: -1.996 local terms energy: -66.850365 where: bonds (distance) C4'-P energy: -15.693 bonds (distance) P-C4' energy: -15.896 flat angles C4'-P-C4' energy: -15.375 flat angles P-C4'-P energy: -8.751 tors. eta vs tors. theta energy: -11.135 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -144.594045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.594045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.621844 (E_RNA) where: Base-Base interactions energy: -87.160 where: short stacking energy: -37.443 Base-Backbone interact. energy: -0.075 local terms energy: -57.386946 where: bonds (distance) C4'-P energy: -13.674 bonds (distance) P-C4' energy: -15.464 flat angles C4'-P-C4' energy: -15.302 flat angles P-C4'-P energy: -5.262 tors. eta vs tors. theta energy: -7.685 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -132.700099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.700099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.700099 (E_RNA) where: Base-Base interactions energy: -80.132 where: short stacking energy: -34.322 Base-Backbone interact. energy: -1.100 local terms energy: -51.468836 where: bonds (distance) C4'-P energy: -13.468 bonds (distance) P-C4' energy: -13.165 flat angles C4'-P-C4' energy: -10.819 flat angles P-C4'-P energy: -4.547 tors. eta vs tors. theta energy: -9.470 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: 10, replica: 5 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -126.593993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.593993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.639728 (E_RNA) where: Base-Base interactions energy: -71.862 where: short stacking energy: -31.112 Base-Backbone interact. energy: -0.234 local terms energy: -54.543942 where: bonds (distance) C4'-P energy: -16.228 bonds (distance) P-C4' energy: -15.811 flat angles C4'-P-C4' energy: -13.497 flat angles P-C4'-P energy: -4.622 tors. eta vs tors. theta energy: -4.385 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: 31 Temperature: 0.900000 Total energy: -239.292883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.292883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.452738 (E_RNA) where: Base-Base interactions energy: -173.369 where: short stacking energy: -68.528 Base-Backbone interact. energy: 0.159 local terms energy: -68.242176 where: bonds (distance) C4'-P energy: -13.741 bonds (distance) P-C4' energy: -16.269 flat angles C4'-P-C4' energy: -11.868 flat angles P-C4'-P energy: -8.540 tors. eta vs tors. theta energy: -17.823 Dist. restrs. and SS energy: 2.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -202.332908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.332908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.332908 (E_RNA) where: Base-Base interactions energy: -134.139 where: short stacking energy: -55.278 Base-Backbone interact. energy: -0.101 local terms energy: -68.093106 where: bonds (distance) C4'-P energy: -17.153 bonds (distance) P-C4' energy: -15.279 flat angles C4'-P-C4' energy: -14.291 flat angles P-C4'-P energy: -9.177 tors. eta vs tors. theta energy: -12.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -191.401461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.401461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.455077 (E_RNA) where: Base-Base interactions energy: -129.460 where: short stacking energy: -57.715 Base-Backbone interact. energy: -0.103 local terms energy: -61.892100 where: bonds (distance) C4'-P energy: -12.801 bonds (distance) P-C4' energy: -15.570 flat angles C4'-P-C4' energy: -11.839 flat angles P-C4'-P energy: -12.625 tors. eta vs tors. theta energy: -9.056 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: 31 Temperature: 1.050000 Total energy: -180.680426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.680426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.681526 (E_RNA) where: Base-Base interactions energy: -114.788 where: short stacking energy: -63.442 Base-Backbone interact. energy: -0.178 local terms energy: -65.715438 where: bonds (distance) C4'-P energy: -15.227 bonds (distance) P-C4' energy: -12.850 flat angles C4'-P-C4' energy: -15.039 flat angles P-C4'-P energy: -7.058 tors. eta vs tors. theta energy: -15.542 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: 31 Temperature: 1.100000 Total energy: -167.949626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.949626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.158342 (E_RNA) where: Base-Base interactions energy: -95.995 where: short stacking energy: -45.985 Base-Backbone interact. energy: -0.170 local terms energy: -71.993459 where: bonds (distance) C4'-P energy: -15.852 bonds (distance) P-C4' energy: -14.678 flat angles C4'-P-C4' energy: -15.853 flat angles P-C4'-P energy: -9.295 tors. eta vs tors. theta energy: -16.316 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: 6, replica: 1 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -164.526508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.526508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.675299 (E_RNA) where: Base-Base interactions energy: -97.697 where: short stacking energy: -53.437 Base-Backbone interact. energy: -0.534 local terms energy: -67.443747 where: bonds (distance) C4'-P energy: -12.442 bonds (distance) P-C4' energy: -13.708 flat angles C4'-P-C4' energy: -18.620 flat angles P-C4'-P energy: -9.705 tors. eta vs tors. theta energy: -12.970 Dist. restrs. and SS energy: 1.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -161.992001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.992001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.992001 (E_RNA) where: Base-Base interactions energy: -95.145 where: short stacking energy: -34.301 Base-Backbone interact. energy: -0.193 local terms energy: -66.653329 where: bonds (distance) C4'-P energy: -15.571 bonds (distance) P-C4' energy: -15.885 flat angles C4'-P-C4' energy: -14.765 flat angles P-C4'-P energy: -11.368 tors. eta vs tors. theta energy: -9.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -141.224277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.224277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.224277 (E_RNA) where: Base-Base interactions energy: -80.853 where: short stacking energy: -35.960 Base-Backbone interact. energy: -1.760 local terms energy: -58.610504 where: bonds (distance) C4'-P energy: -14.295 bonds (distance) P-C4' energy: -12.200 flat angles C4'-P-C4' energy: -11.354 flat angles P-C4'-P energy: -11.341 tors. eta vs tors. theta energy: -9.421 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: 7 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -133.228862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.228862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.288862 (E_RNA) where: Base-Base interactions energy: -77.157 where: short stacking energy: -41.552 Base-Backbone interact. energy: -0.063 local terms energy: -56.069051 where: bonds (distance) C4'-P energy: -12.524 bonds (distance) P-C4' energy: -15.227 flat angles C4'-P-C4' energy: -11.714 flat angles P-C4'-P energy: -8.924 tors. eta vs tors. theta energy: -7.679 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: 5 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -137.886303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.886303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.895784 (E_RNA) where: Base-Base interactions energy: -85.948 where: short stacking energy: -42.962 Base-Backbone interact. energy: 0.040 local terms energy: -51.987671 where: bonds (distance) C4'-P energy: -13.966 bonds (distance) P-C4' energy: -9.949 flat angles C4'-P-C4' energy: -12.224 flat angles P-C4'-P energy: -9.382 tors. eta vs tors. theta energy: -6.467 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: 32 Temperature: 0.900000 Total energy: -232.691214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.691214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.909177 (E_RNA) where: Base-Base interactions energy: -157.861 where: short stacking energy: -63.138 Base-Backbone interact. energy: -0.291 local terms energy: -75.757081 where: bonds (distance) C4'-P energy: -17.711 bonds (distance) P-C4' energy: -19.054 flat angles C4'-P-C4' energy: -13.223 flat angles P-C4'-P energy: -9.069 tors. eta vs tors. theta energy: -16.700 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -204.104695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.104695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.737074 (E_RNA) where: Base-Base interactions energy: -132.412 where: short stacking energy: -56.047 Base-Backbone interact. energy: -0.866 local terms energy: -71.458734 where: bonds (distance) C4'-P energy: -16.785 bonds (distance) P-C4' energy: -13.551 flat angles C4'-P-C4' energy: -14.166 flat angles P-C4'-P energy: -7.603 tors. eta vs tors. theta energy: -19.353 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -198.208349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.208349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.381330 (E_RNA) where: Base-Base interactions energy: -124.907 where: short stacking energy: -48.976 Base-Backbone interact. energy: -0.809 local terms energy: -72.665441 where: bonds (distance) C4'-P energy: -16.751 bonds (distance) P-C4' energy: -16.303 flat angles C4'-P-C4' energy: -14.524 flat angles P-C4'-P energy: -9.981 tors. eta vs tors. theta energy: -15.106 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -175.328717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.328717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.343231 (E_RNA) where: Base-Base interactions energy: -102.011 where: short stacking energy: -55.597 Base-Backbone interact. energy: 0.295 local terms energy: -73.626650 where: bonds (distance) C4'-P energy: -13.837 bonds (distance) P-C4' energy: -15.680 flat angles C4'-P-C4' energy: -15.583 flat angles P-C4'-P energy: -9.929 tors. eta vs tors. theta energy: -18.597 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: 4 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -153.472104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.472104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.572019 (E_RNA) where: Base-Base interactions energy: -88.541 where: short stacking energy: -48.119 Base-Backbone interact. energy: -0.019 local terms energy: -65.012164 where: bonds (distance) C4'-P energy: -14.863 bonds (distance) P-C4' energy: -17.929 flat angles C4'-P-C4' energy: -13.778 flat angles P-C4'-P energy: -9.814 tors. eta vs tors. theta energy: -8.628 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: 1 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -188.029352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.029352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.047352 (E_RNA) where: Base-Base interactions energy: -138.081 where: short stacking energy: -41.886 Base-Backbone interact. energy: -0.470 local terms energy: -49.496082 where: bonds (distance) C4'-P energy: -8.223 bonds (distance) P-C4' energy: -14.901 flat angles C4'-P-C4' energy: -5.926 flat angles P-C4'-P energy: -9.179 tors. eta vs tors. theta energy: -11.267 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: 32 Temperature: 1.200000 Total energy: -164.302529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.302529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.464162 (E_RNA) where: Base-Base interactions energy: -100.485 where: short stacking energy: -46.636 Base-Backbone interact. energy: 0.418 local terms energy: -64.396527 where: bonds (distance) C4'-P energy: -13.956 bonds (distance) P-C4' energy: -14.187 flat angles C4'-P-C4' energy: -14.721 flat angles P-C4'-P energy: -10.578 tors. eta vs tors. theta energy: -10.953 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: 10 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -152.057605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.057605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.113596 (E_RNA) where: Base-Base interactions energy: -94.699 where: short stacking energy: -39.976 Base-Backbone interact. energy: -0.807 local terms energy: -56.607963 where: bonds (distance) C4'-P energy: -11.597 bonds (distance) P-C4' energy: -17.830 flat angles C4'-P-C4' energy: -14.589 flat angles P-C4'-P energy: -5.037 tors. eta vs tors. theta energy: -7.555 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: 5 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -134.445469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.445469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.445469 (E_RNA) where: Base-Base interactions energy: -79.652 where: short stacking energy: -35.342 Base-Backbone interact. energy: 0.022 local terms energy: -54.814894 where: bonds (distance) C4'-P energy: -9.957 bonds (distance) P-C4' energy: -13.464 flat angles C4'-P-C4' energy: -16.491 flat angles P-C4'-P energy: -11.232 tors. eta vs tors. theta energy: -3.671 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -128.131125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.131125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.345470 (E_RNA) where: Base-Base interactions energy: -73.894 where: short stacking energy: -33.240 Base-Backbone interact. energy: 0.946 local terms energy: -55.397445 where: bonds (distance) C4'-P energy: -15.376 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -13.563 flat angles P-C4'-P energy: -6.489 tors. eta vs tors. theta energy: -5.468 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -223.288272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.288272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.536933 (E_RNA) where: Base-Base interactions energy: -151.903 where: short stacking energy: -60.736 Base-Backbone interact. energy: -0.224 local terms energy: -73.410241 where: bonds (distance) C4'-P energy: -14.014 bonds (distance) P-C4' energy: -19.091 flat angles C4'-P-C4' energy: -14.132 flat angles P-C4'-P energy: -9.719 tors. eta vs tors. theta energy: -16.455 Dist. restrs. and SS energy: 2.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -188.249342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.249342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.449761 (E_RNA) where: Base-Base interactions energy: -120.320 where: short stacking energy: -55.041 Base-Backbone interact. energy: -0.713 local terms energy: -67.416869 where: bonds (distance) C4'-P energy: -12.015 bonds (distance) P-C4' energy: -17.245 flat angles C4'-P-C4' energy: -16.626 flat angles P-C4'-P energy: -6.567 tors. eta vs tors. theta energy: -14.963 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: 3, replica: 8 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -199.904820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.904820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.914392 (E_RNA) where: Base-Base interactions energy: -127.359 where: short stacking energy: -51.374 Base-Backbone interact. energy: -0.211 local terms energy: -72.344570 where: bonds (distance) C4'-P energy: -16.105 bonds (distance) P-C4' energy: -15.088 flat angles C4'-P-C4' energy: -13.871 flat angles P-C4'-P energy: -7.924 tors. eta vs tors. theta energy: -19.356 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: 33 Temperature: 1.050000 Total energy: -175.371368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.371368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.392227 (E_RNA) where: Base-Base interactions energy: -113.258 where: short stacking energy: -51.823 Base-Backbone interact. energy: -0.046 local terms energy: -62.088261 where: bonds (distance) C4'-P energy: -12.825 bonds (distance) P-C4' energy: -14.789 flat angles C4'-P-C4' energy: -12.096 flat angles P-C4'-P energy: -8.226 tors. eta vs tors. theta energy: -14.153 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: 9 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -168.898390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.898390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.080121 (E_RNA) where: Base-Base interactions energy: -102.299 where: short stacking energy: -55.332 Base-Backbone interact. energy: -0.143 local terms energy: -66.638084 where: bonds (distance) C4'-P energy: -13.940 bonds (distance) P-C4' energy: -12.827 flat angles C4'-P-C4' energy: -16.521 flat angles P-C4'-P energy: -6.329 tors. eta vs tors. theta energy: -17.021 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: 6, replica: 3 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -169.318986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.318986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.318986 (E_RNA) where: Base-Base interactions energy: -92.688 where: short stacking energy: -48.471 Base-Backbone interact. energy: -0.195 local terms energy: -76.435423 where: bonds (distance) C4'-P energy: -16.735 bonds (distance) P-C4' energy: -18.091 flat angles C4'-P-C4' energy: -13.658 flat angles P-C4'-P energy: -13.026 tors. eta vs tors. theta energy: -14.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -165.649819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.649819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.649819 (E_RNA) where: Base-Base interactions energy: -118.853 where: short stacking energy: -47.168 Base-Backbone interact. energy: -0.419 local terms energy: -46.377197 where: bonds (distance) C4'-P energy: -11.026 bonds (distance) P-C4' energy: -14.485 flat angles C4'-P-C4' energy: -13.544 flat angles P-C4'-P energy: 0.122 tors. eta vs tors. theta energy: -7.445 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: 8, replica: 10 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -148.909110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.909110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.909110 (E_RNA) where: Base-Base interactions energy: -89.232 where: short stacking energy: -37.563 Base-Backbone interact. energy: -0.052 local terms energy: -59.625139 where: bonds (distance) C4'-P energy: -16.284 bonds (distance) P-C4' energy: -14.234 flat angles C4'-P-C4' energy: -17.557 flat angles P-C4'-P energy: -2.899 tors. eta vs tors. theta energy: -8.652 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: 5 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -142.383500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.383500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.383500 (E_RNA) where: Base-Base interactions energy: -79.072 where: short stacking energy: -38.355 Base-Backbone interact. energy: -0.416 local terms energy: -62.894827 where: bonds (distance) C4'-P energy: -9.042 bonds (distance) P-C4' energy: -17.536 flat angles C4'-P-C4' energy: -16.673 flat angles P-C4'-P energy: -8.097 tors. eta vs tors. theta energy: -11.549 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -120.103050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.103050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.103050 (E_RNA) where: Base-Base interactions energy: -69.267 where: short stacking energy: -33.080 Base-Backbone interact. energy: -1.123 local terms energy: -49.712794 where: bonds (distance) C4'-P energy: -11.999 bonds (distance) P-C4' energy: -11.250 flat angles C4'-P-C4' energy: -11.106 flat angles P-C4'-P energy: -9.573 tors. eta vs tors. theta energy: -5.784 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: 1, replica: 6 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -230.069205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.069205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.910539 (E_RNA) where: Base-Base interactions energy: -156.192 where: short stacking energy: -64.088 Base-Backbone interact. energy: -0.342 local terms energy: -75.376254 where: bonds (distance) C4'-P energy: -15.003 bonds (distance) P-C4' energy: -16.569 flat angles C4'-P-C4' energy: -15.730 flat angles P-C4'-P energy: -10.142 tors. eta vs tors. theta energy: -17.933 Dist. restrs. and SS energy: 1.841 (S_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: 34 Temperature: 0.950000 Total energy: -194.796032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.796032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.998513 (E_RNA) where: Base-Base interactions energy: -131.321 where: short stacking energy: -54.698 Base-Backbone interact. energy: -0.079 local terms energy: -64.598568 where: bonds (distance) C4'-P energy: -13.733 bonds (distance) P-C4' energy: -17.692 flat angles C4'-P-C4' energy: -13.743 flat angles P-C4'-P energy: -6.043 tors. eta vs tors. theta energy: -13.387 Dist. restrs. and SS energy: 1.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -203.436079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.436079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.436079 (E_RNA) where: Base-Base interactions energy: -132.812 where: short stacking energy: -61.632 Base-Backbone interact. energy: -0.122 local terms energy: -70.501368 where: bonds (distance) C4'-P energy: -14.536 bonds (distance) P-C4' energy: -16.543 flat angles C4'-P-C4' energy: -12.455 flat angles P-C4'-P energy: -11.563 tors. eta vs tors. theta energy: -15.404 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: 4, replica: 4 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -197.133642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.133642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.133642 (E_RNA) where: Base-Base interactions energy: -130.684 where: short stacking energy: -49.431 Base-Backbone interact. energy: -0.401 local terms energy: -66.048285 where: bonds (distance) C4'-P energy: -15.145 bonds (distance) P-C4' energy: -14.812 flat angles C4'-P-C4' energy: -14.404 flat angles P-C4'-P energy: -7.178 tors. eta vs tors. theta energy: -14.509 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: 5, replica: 3 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -169.979314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.979314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.104780 (E_RNA) where: Base-Base interactions energy: -109.677 where: short stacking energy: -56.637 Base-Backbone interact. energy: 0.495 local terms energy: -60.922542 where: bonds (distance) C4'-P energy: -13.381 bonds (distance) P-C4' energy: -10.923 flat angles C4'-P-C4' energy: -12.386 flat angles P-C4'-P energy: -9.454 tors. eta vs tors. theta energy: -14.779 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: 6, replica: 9 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -151.647795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.647795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.683871 (E_RNA) where: Base-Base interactions energy: -88.205 where: short stacking energy: -44.906 Base-Backbone interact. energy: -0.361 local terms energy: -63.118449 where: bonds (distance) C4'-P energy: -16.101 bonds (distance) P-C4' energy: -16.752 flat angles C4'-P-C4' energy: -15.825 flat angles P-C4'-P energy: -10.320 tors. eta vs tors. theta energy: -4.120 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: 34 Temperature: 1.200000 Total energy: -138.117988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.117988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.180787 (E_RNA) where: Base-Base interactions energy: -82.142 where: short stacking energy: -40.211 Base-Backbone interact. energy: -0.489 local terms energy: -55.549721 where: bonds (distance) C4'-P energy: -13.883 bonds (distance) P-C4' energy: -14.091 flat angles C4'-P-C4' energy: -14.620 flat angles P-C4'-P energy: -6.543 tors. eta vs tors. theta energy: -6.413 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: 1 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -137.782737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.782737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.782737 (E_RNA) where: Base-Base interactions energy: -75.528 where: short stacking energy: -37.005 Base-Backbone interact. energy: -0.613 local terms energy: -61.641555 where: bonds (distance) C4'-P energy: -14.918 bonds (distance) P-C4' energy: -15.540 flat angles C4'-P-C4' energy: -14.142 flat angles P-C4'-P energy: -9.798 tors. eta vs tors. theta energy: -7.243 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: 5 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -145.074212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.074212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.079118 (E_RNA) where: Base-Base interactions energy: -85.108 where: short stacking energy: -37.572 Base-Backbone interact. energy: -0.324 local terms energy: -59.647467 where: bonds (distance) C4'-P energy: -14.536 bonds (distance) P-C4' energy: -14.071 flat angles C4'-P-C4' energy: -11.237 flat angles P-C4'-P energy: -9.660 tors. eta vs tors. theta energy: -10.144 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: 7 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -121.086698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.086698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.086698 (E_RNA) where: Base-Base interactions energy: -69.264 where: short stacking energy: -35.347 Base-Backbone interact. energy: -0.226 local terms energy: -51.596883 where: bonds (distance) C4'-P energy: -12.234 bonds (distance) P-C4' energy: -16.532 flat angles C4'-P-C4' energy: -11.859 flat angles P-C4'-P energy: -8.013 tors. eta vs tors. theta energy: -2.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -224.460103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.460103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.328717 (E_RNA) where: Base-Base interactions energy: -161.350 where: short stacking energy: -59.570 Base-Backbone interact. energy: -0.291 local terms energy: -63.687902 where: bonds (distance) C4'-P energy: -12.171 bonds (distance) P-C4' energy: -17.911 flat angles C4'-P-C4' energy: -12.182 flat angles P-C4'-P energy: -5.570 tors. eta vs tors. theta energy: -15.855 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -207.895509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.895509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.895509 (E_RNA) where: Base-Base interactions energy: -134.871 where: short stacking energy: -51.648 Base-Backbone interact. energy: -0.259 local terms energy: -72.765224 where: bonds (distance) C4'-P energy: -15.294 bonds (distance) P-C4' energy: -14.528 flat angles C4'-P-C4' energy: -16.118 flat angles P-C4'-P energy: -9.702 tors. eta vs tors. theta energy: -17.124 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: 3, replica: 2 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -191.244140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.244140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.431506 (E_RNA) where: Base-Base interactions energy: -109.700 where: short stacking energy: -54.596 Base-Backbone interact. energy: -0.003 local terms energy: -81.728215 where: bonds (distance) C4'-P energy: -12.960 bonds (distance) P-C4' energy: -19.159 flat angles C4'-P-C4' energy: -15.900 flat angles P-C4'-P energy: -13.128 tors. eta vs tors. theta energy: -20.581 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: 3 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -181.787450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.787450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.863606 (E_RNA) where: Base-Base interactions energy: -109.939 where: short stacking energy: -58.840 Base-Backbone interact. energy: -0.009 local terms energy: -71.914980 where: bonds (distance) C4'-P energy: -17.075 bonds (distance) P-C4' energy: -11.505 flat angles C4'-P-C4' energy: -17.327 flat angles P-C4'-P energy: -7.585 tors. eta vs tors. theta energy: -18.423 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -205.677541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.677541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.824868 (E_RNA) where: Base-Base interactions energy: -138.066 where: short stacking energy: -58.984 Base-Backbone interact. energy: -0.296 local terms energy: -67.463415 where: bonds (distance) C4'-P energy: -13.518 bonds (distance) P-C4' energy: -14.720 flat angles C4'-P-C4' energy: -16.229 flat angles P-C4'-P energy: -3.298 tors. eta vs tors. theta energy: -19.698 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: 6, replica: 9 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -147.513325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.513325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.634960 (E_RNA) where: Base-Base interactions energy: -82.438 where: short stacking energy: -46.304 Base-Backbone interact. energy: -1.392 local terms energy: -63.804925 where: bonds (distance) C4'-P energy: -18.395 bonds (distance) P-C4' energy: -12.142 flat angles C4'-P-C4' energy: -15.564 flat angles P-C4'-P energy: -9.369 tors. eta vs tors. theta energy: -8.335 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: 7, replica: 10 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -130.720197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.720197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.736130 (E_RNA) where: Base-Base interactions energy: -80.003 where: short stacking energy: -41.381 Base-Backbone interact. energy: 0.715 local terms energy: -51.448910 where: bonds (distance) C4'-P energy: -15.609 bonds (distance) P-C4' energy: -11.947 flat angles C4'-P-C4' energy: -14.532 flat angles P-C4'-P energy: -3.078 tors. eta vs tors. theta energy: -6.282 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -139.054845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.054845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.108611 (E_RNA) where: Base-Base interactions energy: -95.149 where: short stacking energy: -27.987 Base-Backbone interact. energy: -0.306 local terms energy: -43.653259 where: bonds (distance) C4'-P energy: -13.303 bonds (distance) P-C4' energy: -8.646 flat angles C4'-P-C4' energy: -14.356 flat angles P-C4'-P energy: -6.544 tors. eta vs tors. theta energy: -0.804 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -119.768458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.768458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.839422 (E_RNA) where: Base-Base interactions energy: -61.643 where: short stacking energy: -31.141 Base-Backbone interact. energy: 0.008 local terms energy: -58.205076 where: bonds (distance) C4'-P energy: -11.848 bonds (distance) P-C4' energy: -19.585 flat angles C4'-P-C4' energy: -12.699 flat angles P-C4'-P energy: -11.510 tors. eta vs tors. theta energy: -2.564 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: 7 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -136.688113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.688113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.751144 (E_RNA) where: Base-Base interactions energy: -78.935 where: short stacking energy: -37.512 Base-Backbone interact. energy: 0.111 local terms energy: -57.927974 where: bonds (distance) C4'-P energy: -10.707 bonds (distance) P-C4' energy: -15.569 flat angles C4'-P-C4' energy: -15.342 flat angles P-C4'-P energy: -5.499 tors. eta vs tors. theta energy: -10.811 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: 8 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -217.360378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.360378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.657720 (E_RNA) where: Base-Base interactions energy: -152.024 where: short stacking energy: -59.072 Base-Backbone interact. energy: -1.113 local terms energy: -64.521118 where: bonds (distance) C4'-P energy: -16.560 bonds (distance) P-C4' energy: -15.035 flat angles C4'-P-C4' energy: -7.968 flat angles P-C4'-P energy: -7.025 tors. eta vs tors. theta energy: -17.932 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: 2, replica: 6 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -229.667588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.667588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.427394 (E_RNA) where: Base-Base interactions energy: -167.151 where: short stacking energy: -65.646 Base-Backbone interact. energy: -0.316 local terms energy: -62.961254 where: bonds (distance) C4'-P energy: -15.004 bonds (distance) P-C4' energy: -13.683 flat angles C4'-P-C4' energy: -11.874 flat angles P-C4'-P energy: -6.188 tors. eta vs tors. theta energy: -16.212 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -183.711070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.711070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.777257 (E_RNA) where: Base-Base interactions energy: -116.353 where: short stacking energy: -56.827 Base-Backbone interact. energy: -0.009 local terms energy: -67.415394 where: bonds (distance) C4'-P energy: -16.250 bonds (distance) P-C4' energy: -12.337 flat angles C4'-P-C4' energy: -14.036 flat angles P-C4'-P energy: -6.690 tors. eta vs tors. theta energy: -18.103 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: 3 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -191.483068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.483068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.483068 (E_RNA) where: Base-Base interactions energy: -123.784 where: short stacking energy: -51.071 Base-Backbone interact. energy: -0.178 local terms energy: -67.521101 where: bonds (distance) C4'-P energy: -16.408 bonds (distance) P-C4' energy: -14.211 flat angles C4'-P-C4' energy: -14.192 flat angles P-C4'-P energy: -10.073 tors. eta vs tors. theta energy: -12.638 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: 5, replica: 4 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -158.283272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.283272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.326019 (E_RNA) where: Base-Base interactions energy: -109.750 where: short stacking energy: -39.844 Base-Backbone interact. energy: -0.254 local terms energy: -48.321267 where: bonds (distance) C4'-P energy: -10.253 bonds (distance) P-C4' energy: -10.204 flat angles C4'-P-C4' energy: -10.243 flat angles P-C4'-P energy: -8.940 tors. eta vs tors. theta energy: -8.681 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: 36 Temperature: 1.150000 Total energy: -161.931542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.931542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.408545 (E_RNA) where: Base-Base interactions energy: -113.026 where: short stacking energy: -51.052 Base-Backbone interact. energy: 0.762 local terms energy: -51.144738 where: bonds (distance) C4'-P energy: -13.960 bonds (distance) P-C4' energy: -10.412 flat angles C4'-P-C4' energy: -12.030 flat angles P-C4'-P energy: -4.323 tors. eta vs tors. theta energy: -10.421 Dist. restrs. and SS energy: 1.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -154.785001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.785001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.834146 (E_RNA) where: Base-Base interactions energy: -99.043 where: short stacking energy: -37.133 Base-Backbone interact. energy: -0.182 local terms energy: -55.609011 where: bonds (distance) C4'-P energy: -7.922 bonds (distance) P-C4' energy: -17.478 flat angles C4'-P-C4' energy: -11.075 flat angles P-C4'-P energy: -7.876 tors. eta vs tors. theta energy: -11.258 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: 36 Temperature: 1.250000 Total energy: -135.659977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.659977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.749803 (E_RNA) where: Base-Base interactions energy: -84.871 where: short stacking energy: -37.606 Base-Backbone interact. energy: -0.316 local terms energy: -50.562679 where: bonds (distance) C4'-P energy: -10.741 bonds (distance) P-C4' energy: -14.904 flat angles C4'-P-C4' energy: -11.213 flat angles P-C4'-P energy: -8.635 tors. eta vs tors. theta energy: -5.069 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: 9, replica: 7 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -150.777508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.777508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.865555 (E_RNA) where: Base-Base interactions energy: -92.728 where: short stacking energy: -37.028 Base-Backbone interact. energy: 2.262 local terms energy: -60.399164 where: bonds (distance) C4'-P energy: -11.941 bonds (distance) P-C4' energy: -16.671 flat angles C4'-P-C4' energy: -14.535 flat angles P-C4'-P energy: -9.572 tors. eta vs tors. theta energy: -7.681 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: 1 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -123.585590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.585590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.620706 (E_RNA) where: Base-Base interactions energy: -77.317 where: short stacking energy: -37.744 Base-Backbone interact. energy: -0.337 local terms energy: -45.966609 where: bonds (distance) C4'-P energy: -9.178 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -6.515 flat angles P-C4'-P energy: -8.105 tors. eta vs tors. theta energy: -4.655 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -221.283960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.283960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.426708 (E_RNA) where: Base-Base interactions energy: -155.407 where: short stacking energy: -53.833 Base-Backbone interact. energy: -0.061 local terms energy: -65.959232 where: bonds (distance) C4'-P energy: -15.860 bonds (distance) P-C4' energy: -16.356 flat angles C4'-P-C4' energy: -14.557 flat angles P-C4'-P energy: -3.568 tors. eta vs tors. theta energy: -15.619 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: 2, replica: 6 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -229.557804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.557804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.049867 (E_RNA) where: Base-Base interactions energy: -158.489 where: short stacking energy: -66.060 Base-Backbone interact. energy: -0.264 local terms energy: -72.297569 where: bonds (distance) C4'-P energy: -14.710 bonds (distance) P-C4' energy: -16.710 flat angles C4'-P-C4' energy: -15.058 flat angles P-C4'-P energy: -10.440 tors. eta vs tors. theta energy: -15.379 Dist. restrs. and SS energy: 1.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -176.511109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.511109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.693288 (E_RNA) where: Base-Base interactions energy: -102.356 where: short stacking energy: -53.281 Base-Backbone interact. energy: -0.014 local terms energy: -74.323602 where: bonds (distance) C4'-P energy: -15.594 bonds (distance) P-C4' energy: -17.982 flat angles C4'-P-C4' energy: -14.660 flat angles P-C4'-P energy: -11.298 tors. eta vs tors. theta energy: -14.790 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: 4, replica: 4 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -178.588603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.588603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.888814 (E_RNA) where: Base-Base interactions energy: -120.324 where: short stacking energy: -58.840 Base-Backbone interact. energy: -0.295 local terms energy: -59.270483 where: bonds (distance) C4'-P energy: -14.797 bonds (distance) P-C4' energy: -12.872 flat angles C4'-P-C4' energy: -12.842 flat angles P-C4'-P energy: -4.282 tors. eta vs tors. theta energy: -14.477 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -179.131111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.131111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.131111 (E_RNA) where: Base-Base interactions energy: -105.377 where: short stacking energy: -49.187 Base-Backbone interact. energy: 0.959 local terms energy: -74.712757 where: bonds (distance) C4'-P energy: -17.571 bonds (distance) P-C4' energy: -15.321 flat angles C4'-P-C4' energy: -16.209 flat angles P-C4'-P energy: -15.389 tors. eta vs tors. theta energy: -10.223 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: 6, replica: 9 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -157.116947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.116947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.228398 (E_RNA) where: Base-Base interactions energy: -95.371 where: short stacking energy: -41.142 Base-Backbone interact. energy: -1.245 local terms energy: -60.612887 where: bonds (distance) C4'-P energy: -13.782 bonds (distance) P-C4' energy: -14.296 flat angles C4'-P-C4' energy: -15.382 flat angles P-C4'-P energy: -10.162 tors. eta vs tors. theta energy: -6.992 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: 5 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -149.114408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.114408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.135554 (E_RNA) where: Base-Base interactions energy: -88.284 where: short stacking energy: -37.625 Base-Backbone interact. energy: -1.338 local terms energy: -59.513555 where: bonds (distance) C4'-P energy: -13.618 bonds (distance) P-C4' energy: -15.728 flat angles C4'-P-C4' energy: -14.491 flat angles P-C4'-P energy: -10.609 tors. eta vs tors. theta energy: -5.066 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -148.937868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.937868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.367639 (E_RNA) where: Base-Base interactions energy: -91.617 where: short stacking energy: -52.168 Base-Backbone interact. energy: -0.389 local terms energy: -57.361231 where: bonds (distance) C4'-P energy: -10.760 bonds (distance) P-C4' energy: -17.389 flat angles C4'-P-C4' energy: -13.224 flat angles P-C4'-P energy: -7.340 tors. eta vs tors. theta energy: -8.647 Dist. restrs. and SS energy: 0.430 (S_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: 37 Temperature: 1.300000 Total energy: -136.100494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.100494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.116874 (E_RNA) where: Base-Base interactions energy: -86.523 where: short stacking energy: -44.988 Base-Backbone interact. energy: -0.878 local terms energy: -48.715985 where: bonds (distance) C4'-P energy: -7.146 bonds (distance) P-C4' energy: -9.724 flat angles C4'-P-C4' energy: -10.199 flat angles P-C4'-P energy: -13.046 tors. eta vs tors. theta energy: -8.601 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: 1 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -131.102745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.102745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.102745 (E_RNA) where: Base-Base interactions energy: -81.651 where: short stacking energy: -39.543 Base-Backbone interact. energy: -0.019 local terms energy: -49.432525 where: bonds (distance) C4'-P energy: -11.808 bonds (distance) P-C4' energy: -10.030 flat angles C4'-P-C4' energy: -14.285 flat angles P-C4'-P energy: -8.023 tors. eta vs tors. theta energy: -5.287 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: 1, replica: 6 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -232.920561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.920561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.991898 (E_RNA) where: Base-Base interactions energy: -162.215 where: short stacking energy: -60.092 Base-Backbone interact. energy: -0.308 local terms energy: -71.469233 where: bonds (distance) C4'-P energy: -17.541 bonds (distance) P-C4' energy: -13.338 flat angles C4'-P-C4' energy: -13.767 flat angles P-C4'-P energy: -10.430 tors. eta vs tors. theta energy: -16.392 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -210.905030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.905030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.910107 (E_RNA) where: Base-Base interactions energy: -143.893 where: short stacking energy: -59.453 Base-Backbone interact. energy: -1.345 local terms energy: -65.671556 where: bonds (distance) C4'-P energy: -15.778 bonds (distance) P-C4' energy: -14.018 flat angles C4'-P-C4' energy: -15.233 flat angles P-C4'-P energy: -9.390 tors. eta vs tors. theta energy: -11.253 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: 4 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -209.002519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.002519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.714697 (E_RNA) where: Base-Base interactions energy: -139.985 where: short stacking energy: -60.707 Base-Backbone interact. energy: -0.596 local terms energy: -70.134421 where: bonds (distance) C4'-P energy: -16.631 bonds (distance) P-C4' energy: -14.264 flat angles C4'-P-C4' energy: -13.720 flat angles P-C4'-P energy: -11.910 tors. eta vs tors. theta energy: -13.610 Dist. restrs. and SS energy: 1.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -171.998968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.998968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.998968 (E_RNA) where: Base-Base interactions energy: -107.815 where: short stacking energy: -52.135 Base-Backbone interact. energy: -0.554 local terms energy: -63.630143 where: bonds (distance) C4'-P energy: -11.062 bonds (distance) P-C4' energy: -16.783 flat angles C4'-P-C4' energy: -13.480 flat angles P-C4'-P energy: -5.426 tors. eta vs tors. theta energy: -16.879 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: 9 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -164.788525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.788525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.817794 (E_RNA) where: Base-Base interactions energy: -111.748 where: short stacking energy: -42.082 Base-Backbone interact. energy: -0.305 local terms energy: -52.765095 where: bonds (distance) C4'-P energy: -12.723 bonds (distance) P-C4' energy: -13.033 flat angles C4'-P-C4' energy: -11.340 flat angles P-C4'-P energy: -9.005 tors. eta vs tors. theta energy: -6.665 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: 3 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -156.459177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.459177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.459177 (E_RNA) where: Base-Base interactions energy: -100.120 where: short stacking energy: -44.395 Base-Backbone interact. energy: 1.818 local terms energy: -58.157469 where: bonds (distance) C4'-P energy: -13.229 bonds (distance) P-C4' energy: -13.991 flat angles C4'-P-C4' energy: -14.733 flat angles P-C4'-P energy: -9.516 tors. eta vs tors. theta energy: -6.688 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: 7, replica: 10 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -135.510327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.510327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.557604 (E_RNA) where: Base-Base interactions energy: -79.497 where: short stacking energy: -40.473 Base-Backbone interact. energy: -0.200 local terms energy: -55.861134 where: bonds (distance) C4'-P energy: -16.428 bonds (distance) P-C4' energy: -17.128 flat angles C4'-P-C4' energy: -9.644 flat angles P-C4'-P energy: -3.458 tors. eta vs tors. theta energy: -9.202 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -125.178768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.178768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.270080 (E_RNA) where: Base-Base interactions energy: -70.962 where: short stacking energy: -39.352 Base-Backbone interact. energy: -0.605 local terms energy: -53.702923 where: bonds (distance) C4'-P energy: -12.632 bonds (distance) P-C4' energy: -14.669 flat angles C4'-P-C4' energy: -11.008 flat angles P-C4'-P energy: -7.926 tors. eta vs tors. theta energy: -7.468 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -136.901480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.901480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.887867 (E_RNA) where: Base-Base interactions energy: -72.784 where: short stacking energy: -34.583 Base-Backbone interact. energy: -1.066 local terms energy: -64.037175 where: bonds (distance) C4'-P energy: -17.116 bonds (distance) P-C4' energy: -17.427 flat angles C4'-P-C4' energy: -14.651 flat angles P-C4'-P energy: -9.724 tors. eta vs tors. theta energy: -5.119 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -127.877259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.877259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.913678 (E_RNA) where: Base-Base interactions energy: -74.568 where: short stacking energy: -36.530 Base-Backbone interact. energy: -0.820 local terms energy: -52.526138 where: bonds (distance) C4'-P energy: -10.198 bonds (distance) P-C4' energy: -16.168 flat angles C4'-P-C4' energy: -14.115 flat angles P-C4'-P energy: -6.450 tors. eta vs tors. theta energy: -5.596 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: 39 Temperature: 0.900000 Total energy: -236.609933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.609933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.391257 (E_RNA) where: Base-Base interactions energy: -165.140 where: short stacking energy: -65.401 Base-Backbone interact. energy: -0.286 local terms energy: -72.964908 where: bonds (distance) C4'-P energy: -16.956 bonds (distance) P-C4' energy: -15.977 flat angles C4'-P-C4' energy: -15.509 flat angles P-C4'-P energy: -7.752 tors. eta vs tors. theta energy: -16.771 Dist. restrs. and SS energy: 1.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -197.816833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.816833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.880680 (E_RNA) where: Base-Base interactions energy: -139.644 where: short stacking energy: -54.239 Base-Backbone interact. energy: -0.067 local terms energy: -58.169298 where: bonds (distance) C4'-P energy: -10.410 bonds (distance) P-C4' energy: -16.852 flat angles C4'-P-C4' energy: -13.614 flat angles P-C4'-P energy: -10.691 tors. eta vs tors. theta energy: -6.602 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: 39 Temperature: 1.000000 Total energy: -192.465905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.465905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.335666 (E_RNA) where: Base-Base interactions energy: -125.566 where: short stacking energy: -56.350 Base-Backbone interact. energy: -0.334 local terms energy: -67.435683 where: bonds (distance) C4'-P energy: -14.834 bonds (distance) P-C4' energy: -12.936 flat angles C4'-P-C4' energy: -14.315 flat angles P-C4'-P energy: -10.055 tors. eta vs tors. theta energy: -15.296 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -196.918800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.918800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.477798 (E_RNA) where: Base-Base interactions energy: -134.198 where: short stacking energy: -47.878 Base-Backbone interact. energy: -0.264 local terms energy: -63.015892 where: bonds (distance) C4'-P energy: -13.422 bonds (distance) P-C4' energy: -11.819 flat angles C4'-P-C4' energy: -14.874 flat angles P-C4'-P energy: -9.075 tors. eta vs tors. theta energy: -13.826 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: 5, replica: 9 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -171.874722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.874722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.905702 (E_RNA) where: Base-Base interactions energy: -113.493 where: short stacking energy: -44.319 Base-Backbone interact. energy: -2.836 local terms energy: -55.576651 where: bonds (distance) C4'-P energy: -12.098 bonds (distance) P-C4' energy: -14.878 flat angles C4'-P-C4' energy: -14.524 flat angles P-C4'-P energy: -8.504 tors. eta vs tors. theta energy: -5.573 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -169.223843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.223843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.261111 (E_RNA) where: Base-Base interactions energy: -111.865 where: short stacking energy: -51.047 Base-Backbone interact. energy: -0.423 local terms energy: -56.972658 where: bonds (distance) C4'-P energy: -9.518 bonds (distance) P-C4' energy: -9.436 flat angles C4'-P-C4' energy: -12.570 flat angles P-C4'-P energy: -13.713 tors. eta vs tors. theta energy: -11.736 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: 3 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -143.568175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.568175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.576759 (E_RNA) where: Base-Base interactions energy: -96.092 where: short stacking energy: -43.817 Base-Backbone interact. energy: -0.490 local terms energy: -46.994482 where: bonds (distance) C4'-P energy: -17.396 bonds (distance) P-C4' energy: -16.955 flat angles C4'-P-C4' energy: -0.452 flat angles P-C4'-P energy: -6.883 tors. eta vs tors. theta energy: -5.308 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -143.771352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.771352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.771352 (E_RNA) where: Base-Base interactions energy: -81.619 where: short stacking energy: -35.394 Base-Backbone interact. energy: -0.587 local terms energy: -61.564948 where: bonds (distance) C4'-P energy: -13.795 bonds (distance) P-C4' energy: -14.791 flat angles C4'-P-C4' energy: -14.447 flat angles P-C4'-P energy: -10.359 tors. eta vs tors. theta energy: -8.173 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: 9, replica: 5 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -125.581287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.581287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.591065 (E_RNA) where: Base-Base interactions energy: -77.227 where: short stacking energy: -48.589 Base-Backbone interact. energy: -0.038 local terms energy: -48.325451 where: bonds (distance) C4'-P energy: -10.761 bonds (distance) P-C4' energy: -5.574 flat angles C4'-P-C4' energy: -14.287 flat angles P-C4'-P energy: -8.341 tors. eta vs tors. theta energy: -9.362 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: 7 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -126.433883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.433883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.453200 (E_RNA) where: Base-Base interactions energy: -68.458 where: short stacking energy: -37.726 Base-Backbone interact. energy: -0.260 local terms energy: -57.734352 where: bonds (distance) C4'-P energy: -14.871 bonds (distance) P-C4' energy: -14.942 flat angles C4'-P-C4' energy: -16.206 flat angles P-C4'-P energy: -4.551 tors. eta vs tors. theta energy: -7.163 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: 40 Temperature: 0.900000 Total energy: -229.691385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.691385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.750695 (E_RNA) where: Base-Base interactions energy: -165.187 where: short stacking energy: -57.349 Base-Backbone interact. energy: -0.296 local terms energy: -65.267870 where: bonds (distance) C4'-P energy: -12.817 bonds (distance) P-C4' energy: -13.476 flat angles C4'-P-C4' energy: -11.029 flat angles P-C4'-P energy: -12.975 tors. eta vs tors. theta energy: -14.971 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -212.162333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.162333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.162333 (E_RNA) where: Base-Base interactions energy: -145.830 where: short stacking energy: -54.392 Base-Backbone interact. energy: -0.051 local terms energy: -66.282220 where: bonds (distance) C4'-P energy: -15.601 bonds (distance) P-C4' energy: -17.022 flat angles C4'-P-C4' energy: -12.369 flat angles P-C4'-P energy: -7.584 tors. eta vs tors. theta energy: -13.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -201.081947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.081947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.418558 (E_RNA) where: Base-Base interactions energy: -132.930 where: short stacking energy: -58.483 Base-Backbone interact. energy: -0.725 local terms energy: -67.763085 where: bonds (distance) C4'-P energy: -13.248 bonds (distance) P-C4' energy: -12.784 flat angles C4'-P-C4' energy: -15.120 flat angles P-C4'-P energy: -13.056 tors. eta vs tors. theta energy: -13.555 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: 4, replica: 2 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -185.901481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.901481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.053709 (E_RNA) where: Base-Base interactions energy: -114.006 where: short stacking energy: -55.561 Base-Backbone interact. energy: -0.308 local terms energy: -71.739480 where: bonds (distance) C4'-P energy: -12.827 bonds (distance) P-C4' energy: -18.158 flat angles C4'-P-C4' energy: -12.831 flat angles P-C4'-P energy: -11.957 tors. eta vs tors. theta energy: -15.966 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: 9 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -182.980048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.980048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.061830 (E_RNA) where: Base-Base interactions energy: -115.900 where: short stacking energy: -56.365 Base-Backbone interact. energy: -1.109 local terms energy: -66.052201 where: bonds (distance) C4'-P energy: -12.408 bonds (distance) P-C4' energy: -18.412 flat angles C4'-P-C4' energy: -13.591 flat angles P-C4'-P energy: -10.035 tors. eta vs tors. theta energy: -11.607 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -151.127579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.127579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.182686 (E_RNA) where: Base-Base interactions energy: -91.469 where: short stacking energy: -42.924 Base-Backbone interact. energy: -1.362 local terms energy: -58.351554 where: bonds (distance) C4'-P energy: -11.904 bonds (distance) P-C4' energy: -13.539 flat angles C4'-P-C4' energy: -15.619 flat angles P-C4'-P energy: -10.240 tors. eta vs tors. theta energy: -7.050 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: 3 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -150.363386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.363386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.365538 (E_RNA) where: Base-Base interactions energy: -98.069 where: short stacking energy: -47.214 Base-Backbone interact. energy: -0.243 local terms energy: -52.053480 where: bonds (distance) C4'-P energy: -9.808 bonds (distance) P-C4' energy: -14.957 flat angles C4'-P-C4' energy: -13.169 flat angles P-C4'-P energy: -7.953 tors. eta vs tors. theta energy: -6.167 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -130.105904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.105904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.202560 (E_RNA) where: Base-Base interactions energy: -76.150 where: short stacking energy: -38.645 Base-Backbone interact. energy: -0.132 local terms energy: -53.920940 where: bonds (distance) C4'-P energy: -12.272 bonds (distance) P-C4' energy: -11.867 flat angles C4'-P-C4' energy: -11.260 flat angles P-C4'-P energy: -9.307 tors. eta vs tors. theta energy: -9.215 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -126.482905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.482905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.999492 (E_RNA) where: Base-Base interactions energy: -69.628 where: short stacking energy: -38.198 Base-Backbone interact. energy: -0.020 local terms energy: -57.351820 where: bonds (distance) C4'-P energy: -13.957 bonds (distance) P-C4' energy: -17.379 flat angles C4'-P-C4' energy: -9.515 flat angles P-C4'-P energy: -11.042 tors. eta vs tors. theta energy: -5.459 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: 5 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -113.697644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.697644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.710047 (E_RNA) where: Base-Base interactions energy: -65.295 where: short stacking energy: -25.659 Base-Backbone interact. energy: 0.640 local terms energy: -49.055674 where: bonds (distance) C4'-P energy: -11.393 bonds (distance) P-C4' energy: -16.244 flat angles C4'-P-C4' energy: -11.497 flat angles P-C4'-P energy: -7.705 tors. eta vs tors. theta energy: -2.216 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: 6 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -233.725067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.725067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.843216 (E_RNA) where: Base-Base interactions energy: -157.992 where: short stacking energy: -63.799 Base-Backbone interact. energy: -0.055 local terms energy: -76.796141 where: bonds (distance) C4'-P energy: -16.147 bonds (distance) P-C4' energy: -17.399 flat angles C4'-P-C4' energy: -13.852 flat angles P-C4'-P energy: -11.583 tors. eta vs tors. theta energy: -17.816 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -221.078430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.078430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.078430 (E_RNA) where: Base-Base interactions energy: -150.227 where: short stacking energy: -65.108 Base-Backbone interact. energy: -0.184 local terms energy: -70.666925 where: bonds (distance) C4'-P energy: -17.786 bonds (distance) P-C4' energy: -13.401 flat angles C4'-P-C4' energy: -16.213 flat angles P-C4'-P energy: -7.038 tors. eta vs tors. theta energy: -16.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -194.369535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.369535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.446367 (E_RNA) where: Base-Base interactions energy: -129.614 where: short stacking energy: -62.442 Base-Backbone interact. energy: -0.004 local terms energy: -64.829070 where: bonds (distance) C4'-P energy: -15.331 bonds (distance) P-C4' energy: -14.926 flat angles C4'-P-C4' energy: -17.286 flat angles P-C4'-P energy: -4.305 tors. eta vs tors. theta energy: -12.981 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: 9 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -190.747383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.747383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.747383 (E_RNA) where: Base-Base interactions energy: -128.002 where: short stacking energy: -46.238 Base-Backbone interact. energy: 0.531 local terms energy: -63.276303 where: bonds (distance) C4'-P energy: -12.640 bonds (distance) P-C4' energy: -13.209 flat angles C4'-P-C4' energy: -15.741 flat angles P-C4'-P energy: -12.501 tors. eta vs tors. theta energy: -9.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -169.016257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.016257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.685538 (E_RNA) where: Base-Base interactions energy: -105.885 where: short stacking energy: -47.604 Base-Backbone interact. energy: -0.099 local terms energy: -64.702002 where: bonds (distance) C4'-P energy: -15.174 bonds (distance) P-C4' energy: -14.880 flat angles C4'-P-C4' energy: -10.878 flat angles P-C4'-P energy: -13.915 tors. eta vs tors. theta energy: -9.856 Dist. restrs. and SS energy: 1.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -167.368194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.368194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.529741 (E_RNA) where: Base-Base interactions energy: -106.378 where: short stacking energy: -45.394 Base-Backbone interact. energy: -0.491 local terms energy: -60.661065 where: bonds (distance) C4'-P energy: -13.112 bonds (distance) P-C4' energy: -8.548 flat angles C4'-P-C4' energy: -13.518 flat angles P-C4'-P energy: -9.553 tors. eta vs tors. theta energy: -15.929 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: 10 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -153.062864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.062864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.062864 (E_RNA) where: Base-Base interactions energy: -95.956 where: short stacking energy: -46.764 Base-Backbone interact. energy: -0.083 local terms energy: -57.024060 where: bonds (distance) C4'-P energy: -13.096 bonds (distance) P-C4' energy: -13.762 flat angles C4'-P-C4' energy: -11.194 flat angles P-C4'-P energy: -10.690 tors. eta vs tors. theta energy: -8.281 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: 8, replica: 7 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -127.846593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.846593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.956805 (E_RNA) where: Base-Base interactions energy: -69.632 where: short stacking energy: -42.157 Base-Backbone interact. energy: -0.122 local terms energy: -58.202919 where: bonds (distance) C4'-P energy: -10.199 bonds (distance) P-C4' energy: -14.116 flat angles C4'-P-C4' energy: -18.165 flat angles P-C4'-P energy: -9.166 tors. eta vs tors. theta energy: -6.557 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -140.436747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.436747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.454250 (E_RNA) where: Base-Base interactions energy: -80.823 where: short stacking energy: -44.237 Base-Backbone interact. energy: -0.652 local terms energy: -58.979427 where: bonds (distance) C4'-P energy: -17.048 bonds (distance) P-C4' energy: -13.417 flat angles C4'-P-C4' energy: -10.333 flat angles P-C4'-P energy: -8.907 tors. eta vs tors. theta energy: -9.274 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: 5 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -113.468954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.468954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.521513 (E_RNA) where: Base-Base interactions energy: -57.370 where: short stacking energy: -28.583 Base-Backbone interact. energy: 0.144 local terms energy: -56.295439 where: bonds (distance) C4'-P energy: -15.698 bonds (distance) P-C4' energy: -14.968 flat angles C4'-P-C4' energy: -15.339 flat angles P-C4'-P energy: -6.126 tors. eta vs tors. theta energy: -4.164 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: 4 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -220.283737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.283737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.283737 (E_RNA) where: Base-Base interactions energy: -150.776 where: short stacking energy: -57.868 Base-Backbone interact. energy: -0.644 local terms energy: -68.864308 where: bonds (distance) C4'-P energy: -15.774 bonds (distance) P-C4' energy: -18.750 flat angles C4'-P-C4' energy: -16.025 flat angles P-C4'-P energy: -3.083 tors. eta vs tors. theta energy: -15.233 Dist. restrs. and SS energy: 0.000 (S_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: 42 Temperature: 0.950000 Total energy: -218.134599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.134599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.553294 (E_RNA) where: Base-Base interactions energy: -153.227 where: short stacking energy: -60.582 Base-Backbone interact. energy: -0.408 local terms energy: -66.918563 where: bonds (distance) C4'-P energy: -13.378 bonds (distance) P-C4' energy: -14.932 flat angles C4'-P-C4' energy: -15.982 flat angles P-C4'-P energy: -7.300 tors. eta vs tors. theta energy: -15.327 Dist. restrs. and SS energy: 2.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -185.098782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.098782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.137207 (E_RNA) where: Base-Base interactions energy: -112.964 where: short stacking energy: -46.979 Base-Backbone interact. energy: -0.041 local terms energy: -72.131984 where: bonds (distance) C4'-P energy: -16.133 bonds (distance) P-C4' energy: -17.066 flat angles C4'-P-C4' energy: -14.813 flat angles P-C4'-P energy: -13.830 tors. eta vs tors. theta energy: -10.290 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: 8 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -197.927527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.927527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.041338 (E_RNA) where: Base-Base interactions energy: -126.582 where: short stacking energy: -57.028 Base-Backbone interact. energy: -0.980 local terms energy: -70.479243 where: bonds (distance) C4'-P energy: -12.767 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -13.154 flat angles P-C4'-P energy: -12.704 tors. eta vs tors. theta energy: -16.457 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: 3 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -168.839224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.839224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.857948 (E_RNA) where: Base-Base interactions energy: -104.610 where: short stacking energy: -46.246 Base-Backbone interact. energy: -0.117 local terms energy: -64.131443 where: bonds (distance) C4'-P energy: -15.012 bonds (distance) P-C4' energy: -16.762 flat angles C4'-P-C4' energy: -12.740 flat angles P-C4'-P energy: -7.411 tors. eta vs tors. theta energy: -12.206 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: 2 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -158.658978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.658978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.812806 (E_RNA) where: Base-Base interactions energy: -87.746 where: short stacking energy: -49.144 Base-Backbone interact. energy: -0.606 local terms energy: -70.459907 where: bonds (distance) C4'-P energy: -13.762 bonds (distance) P-C4' energy: -17.772 flat angles C4'-P-C4' energy: -15.364 flat angles P-C4'-P energy: -7.947 tors. eta vs tors. theta energy: -15.615 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: 7, replica: 10 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -145.519622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.519622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.839713 (E_RNA) where: Base-Base interactions energy: -96.863 where: short stacking energy: -58.398 Base-Backbone interact. energy: -0.132 local terms energy: -48.844301 where: bonds (distance) C4'-P energy: -9.845 bonds (distance) P-C4' energy: -7.742 flat angles C4'-P-C4' energy: -14.923 flat angles P-C4'-P energy: -4.312 tors. eta vs tors. theta energy: -12.023 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: 7 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -135.211419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.211419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.211419 (E_RNA) where: Base-Base interactions energy: -83.062 where: short stacking energy: -35.511 Base-Backbone interact. energy: -0.192 local terms energy: -51.958174 where: bonds (distance) C4'-P energy: -10.952 bonds (distance) P-C4' energy: -8.647 flat angles C4'-P-C4' energy: -16.557 flat angles P-C4'-P energy: -10.793 tors. eta vs tors. theta energy: -5.008 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: 5 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -114.372550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.372550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.372550 (E_RNA) where: Base-Base interactions energy: -54.190 where: short stacking energy: -29.528 Base-Backbone interact. energy: -0.520 local terms energy: -59.662992 where: bonds (distance) C4'-P energy: -11.933 bonds (distance) P-C4' energy: -16.622 flat angles C4'-P-C4' energy: -15.294 flat angles P-C4'-P energy: -9.502 tors. eta vs tors. theta energy: -6.313 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: 10, replica: 1 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -132.769775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.769775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.285624 (E_RNA) where: Base-Base interactions energy: -80.313 where: short stacking energy: -38.474 Base-Backbone interact. energy: -0.061 local terms energy: -52.911794 where: bonds (distance) C4'-P energy: -10.496 bonds (distance) P-C4' energy: -15.509 flat angles C4'-P-C4' energy: -11.622 flat angles P-C4'-P energy: -9.789 tors. eta vs tors. theta energy: -5.496 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: 1, replica: 4 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -222.080130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.080130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.088781 (E_RNA) where: Base-Base interactions energy: -150.248 where: short stacking energy: -64.830 Base-Backbone interact. energy: -0.346 local terms energy: -71.494433 where: bonds (distance) C4'-P energy: -16.130 bonds (distance) P-C4' energy: -15.987 flat angles C4'-P-C4' energy: -14.702 flat angles P-C4'-P energy: -8.666 tors. eta vs tors. theta energy: -16.010 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: 43 Temperature: 0.950000 Total energy: -228.797589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.797589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.696280 (E_RNA) where: Base-Base interactions energy: -164.570 where: short stacking energy: -69.967 Base-Backbone interact. energy: 0.725 local terms energy: -66.851272 where: bonds (distance) C4'-P energy: -15.285 bonds (distance) P-C4' energy: -13.778 flat angles C4'-P-C4' energy: -12.793 flat angles P-C4'-P energy: -10.848 tors. eta vs tors. theta energy: -14.146 Dist. restrs. and SS energy: 1.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -174.005373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.005373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.005373 (E_RNA) where: Base-Base interactions energy: -99.299 where: short stacking energy: -50.901 Base-Backbone interact. energy: -0.331 local terms energy: -74.375834 where: bonds (distance) C4'-P energy: -15.041 bonds (distance) P-C4' energy: -16.533 flat angles C4'-P-C4' energy: -16.319 flat angles P-C4'-P energy: -9.695 tors. eta vs tors. theta energy: -16.788 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: 4, replica: 3 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -157.063203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.063203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.086413 (E_RNA) where: Base-Base interactions energy: -93.363 where: short stacking energy: -52.397 Base-Backbone interact. energy: -0.114 local terms energy: -63.609423 where: bonds (distance) C4'-P energy: -17.170 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -11.167 flat angles P-C4'-P energy: -7.889 tors. eta vs tors. theta energy: -12.249 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: 43 Temperature: 1.100000 Total energy: -194.576585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.576585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.619258 (E_RNA) where: Base-Base interactions energy: -128.075 where: short stacking energy: -54.620 Base-Backbone interact. energy: -0.290 local terms energy: -66.253685 where: bonds (distance) C4'-P energy: -16.797 bonds (distance) P-C4' energy: -12.184 flat angles C4'-P-C4' energy: -11.716 flat angles P-C4'-P energy: -10.195 tors. eta vs tors. theta energy: -15.362 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -155.718844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.718844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.732509 (E_RNA) where: Base-Base interactions energy: -91.233 where: short stacking energy: -46.081 Base-Backbone interact. energy: -0.337 local terms energy: -64.162972 where: bonds (distance) C4'-P energy: -15.526 bonds (distance) P-C4' energy: -16.481 flat angles C4'-P-C4' energy: -13.400 flat angles P-C4'-P energy: -9.592 tors. eta vs tors. theta energy: -9.164 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -159.730582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.730582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.730582 (E_RNA) where: Base-Base interactions energy: -93.229 where: short stacking energy: -49.300 Base-Backbone interact. energy: -0.085 local terms energy: -66.416714 where: bonds (distance) C4'-P energy: -15.255 bonds (distance) P-C4' energy: -12.612 flat angles C4'-P-C4' energy: -13.751 flat angles P-C4'-P energy: -11.042 tors. eta vs tors. theta energy: -13.757 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -124.552335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.552335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.737914 (E_RNA) where: Base-Base interactions energy: -64.915 where: short stacking energy: -32.378 Base-Backbone interact. energy: 0.282 local terms energy: -60.105005 where: bonds (distance) C4'-P energy: -13.122 bonds (distance) P-C4' energy: -12.539 flat angles C4'-P-C4' energy: -16.102 flat angles P-C4'-P energy: -7.932 tors. eta vs tors. theta energy: -10.409 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: 9, replica: 5 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -124.277972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.277972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.277972 (E_RNA) where: Base-Base interactions energy: -71.767 where: short stacking energy: -32.162 Base-Backbone interact. energy: -0.680 local terms energy: -51.831205 where: bonds (distance) C4'-P energy: -15.549 bonds (distance) P-C4' energy: -14.392 flat angles C4'-P-C4' energy: -10.552 flat angles P-C4'-P energy: -9.530 tors. eta vs tors. theta energy: -1.808 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: 10, replica: 1 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -130.108567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.108567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.108567 (E_RNA) where: Base-Base interactions energy: -68.143 where: short stacking energy: -33.124 Base-Backbone interact. energy: -0.135 local terms energy: -61.829906 where: bonds (distance) C4'-P energy: -13.618 bonds (distance) P-C4' energy: -14.196 flat angles C4'-P-C4' energy: -14.615 flat angles P-C4'-P energy: -9.347 tors. eta vs tors. theta energy: -10.053 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: 1, replica: 4 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -222.243712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.243712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.249843 (E_RNA) where: Base-Base interactions energy: -157.980 where: short stacking energy: -65.518 Base-Backbone interact. energy: -0.404 local terms energy: -63.866330 where: bonds (distance) C4'-P energy: -14.706 bonds (distance) P-C4' energy: -16.207 flat angles C4'-P-C4' energy: -9.796 flat angles P-C4'-P energy: -8.724 tors. eta vs tors. theta energy: -14.434 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: 44 Temperature: 0.950000 Total energy: -223.751687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.751687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.637639 (E_RNA) where: Base-Base interactions energy: -153.618 where: short stacking energy: -59.689 Base-Backbone interact. energy: -0.718 local terms energy: -71.301414 where: bonds (distance) C4'-P energy: -14.466 bonds (distance) P-C4' energy: -18.898 flat angles C4'-P-C4' energy: -17.257 flat angles P-C4'-P energy: -7.448 tors. eta vs tors. theta energy: -13.233 Dist. restrs. and SS energy: 1.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -172.133864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.133864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.196087 (E_RNA) where: Base-Base interactions energy: -105.143 where: short stacking energy: -59.317 Base-Backbone interact. energy: -0.435 local terms energy: -66.618182 where: bonds (distance) C4'-P energy: -9.899 bonds (distance) P-C4' energy: -16.456 flat angles C4'-P-C4' energy: -16.582 flat angles P-C4'-P energy: -11.560 tors. eta vs tors. theta energy: -12.121 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: 3 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -161.832597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.832597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.850236 (E_RNA) where: Base-Base interactions energy: -99.558 where: short stacking energy: -47.667 Base-Backbone interact. energy: -0.292 local terms energy: -61.999827 where: bonds (distance) C4'-P energy: -14.296 bonds (distance) P-C4' energy: -15.579 flat angles C4'-P-C4' energy: -13.187 flat angles P-C4'-P energy: -9.190 tors. eta vs tors. theta energy: -9.748 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: 10 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -152.618707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.618707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.618707 (E_RNA) where: Base-Base interactions energy: -101.270 where: short stacking energy: -54.374 Base-Backbone interact. energy: -0.041 local terms energy: -51.307127 where: bonds (distance) C4'-P energy: -13.658 bonds (distance) P-C4' energy: -11.263 flat angles C4'-P-C4' energy: -8.327 flat angles P-C4'-P energy: -7.198 tors. eta vs tors. theta energy: -10.861 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: 6, replica: 8 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -171.168072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.168072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.168072 (E_RNA) where: Base-Base interactions energy: -108.288 where: short stacking energy: -41.301 Base-Backbone interact. energy: -0.171 local terms energy: -62.708769 where: bonds (distance) C4'-P energy: -17.483 bonds (distance) P-C4' energy: -15.078 flat angles C4'-P-C4' energy: -8.647 flat angles P-C4'-P energy: -5.461 tors. eta vs tors. theta energy: -16.040 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: 7, replica: 2 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -169.602183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.602183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.602183 (E_RNA) where: Base-Base interactions energy: -104.467 where: short stacking energy: -52.548 Base-Backbone interact. energy: -0.272 local terms energy: -64.863109 where: bonds (distance) C4'-P energy: -16.680 bonds (distance) P-C4' energy: -14.979 flat angles C4'-P-C4' energy: -9.064 flat angles P-C4'-P energy: -8.520 tors. eta vs tors. theta energy: -15.619 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: 8, replica: 7 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -145.797394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.797394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.797394 (E_RNA) where: Base-Base interactions energy: -83.513 where: short stacking energy: -40.995 Base-Backbone interact. energy: 0.934 local terms energy: -63.218937 where: bonds (distance) C4'-P energy: -16.929 bonds (distance) P-C4' energy: -13.177 flat angles C4'-P-C4' energy: -13.556 flat angles P-C4'-P energy: -7.063 tors. eta vs tors. theta energy: -12.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -134.975339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.975339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.175463 (E_RNA) where: Base-Base interactions energy: -78.474 where: short stacking energy: -39.515 Base-Backbone interact. energy: -0.035 local terms energy: -56.666148 where: bonds (distance) C4'-P energy: -9.419 bonds (distance) P-C4' energy: -15.305 flat angles C4'-P-C4' energy: -13.448 flat angles P-C4'-P energy: -10.405 tors. eta vs tors. theta energy: -8.089 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: 10, replica: 5 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -132.241096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.241096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.313254 (E_RNA) where: Base-Base interactions energy: -73.481 where: short stacking energy: -30.595 Base-Backbone interact. energy: -0.302 local terms energy: -58.530508 where: bonds (distance) C4'-P energy: -15.812 bonds (distance) P-C4' energy: -14.988 flat angles C4'-P-C4' energy: -13.251 flat angles P-C4'-P energy: -6.228 tors. eta vs tors. theta energy: -8.252 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -230.615597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.615597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.615597 (E_RNA) where: Base-Base interactions energy: -164.075 where: short stacking energy: -61.265 Base-Backbone interact. energy: -1.161 local terms energy: -65.379798 where: bonds (distance) C4'-P energy: -16.773 bonds (distance) P-C4' energy: -14.224 flat angles C4'-P-C4' energy: -14.275 flat angles P-C4'-P energy: -6.372 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: 2, replica: 6 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -225.202766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.202766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.561509 (E_RNA) where: Base-Base interactions energy: -157.719 where: short stacking energy: -59.992 Base-Backbone interact. energy: 0.113 local terms energy: -67.955995 where: bonds (distance) C4'-P energy: -12.848 bonds (distance) P-C4' energy: -15.971 flat angles C4'-P-C4' energy: -15.757 flat angles P-C4'-P energy: -6.466 tors. eta vs tors. theta energy: -16.913 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: 3, replica: 9 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -189.300898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.300898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.309651 (E_RNA) where: Base-Base interactions energy: -124.549 where: short stacking energy: -47.559 Base-Backbone interact. energy: -0.466 local terms energy: -64.294520 where: bonds (distance) C4'-P energy: -14.499 bonds (distance) P-C4' energy: -14.508 flat angles C4'-P-C4' energy: -13.426 flat angles P-C4'-P energy: -9.505 tors. eta vs tors. theta energy: -12.357 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: 45 Temperature: 1.050000 Total energy: -160.544459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.544459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.559350 (E_RNA) where: Base-Base interactions energy: -92.717 where: short stacking energy: -53.212 Base-Backbone interact. energy: -2.037 local terms energy: -65.805721 where: bonds (distance) C4'-P energy: -16.148 bonds (distance) P-C4' energy: -13.196 flat angles C4'-P-C4' energy: -15.770 flat angles P-C4'-P energy: -9.818 tors. eta vs tors. theta energy: -10.874 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: 5, replica: 3 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -166.756321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.756321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.788024 (E_RNA) where: Base-Base interactions energy: -108.413 where: short stacking energy: -42.859 Base-Backbone interact. energy: -0.566 local terms energy: -57.809229 where: bonds (distance) C4'-P energy: -13.472 bonds (distance) P-C4' energy: -14.633 flat angles C4'-P-C4' energy: -15.732 flat angles P-C4'-P energy: -8.243 tors. eta vs tors. theta energy: -5.730 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: 45 Temperature: 1.150000 Total energy: -182.061188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.061188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.419822 (E_RNA) where: Base-Base interactions energy: -122.293 where: short stacking energy: -57.045 Base-Backbone interact. energy: -0.087 local terms energy: -60.040046 where: bonds (distance) C4'-P energy: -11.374 bonds (distance) P-C4' energy: -17.540 flat angles C4'-P-C4' energy: -11.184 flat angles P-C4'-P energy: -8.427 tors. eta vs tors. theta energy: -11.515 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: 7, replica: 2 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -166.136769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.136769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.915111 (E_RNA) where: Base-Base interactions energy: -95.672 where: short stacking energy: -57.415 Base-Backbone interact. energy: -0.035 local terms energy: -71.208265 where: bonds (distance) C4'-P energy: -13.866 bonds (distance) P-C4' energy: -16.498 flat angles C4'-P-C4' energy: -15.071 flat angles P-C4'-P energy: -10.680 tors. eta vs tors. theta energy: -15.093 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -135.991622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.991622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.083728 (E_RNA) where: Base-Base interactions energy: -88.236 where: short stacking energy: -38.106 Base-Backbone interact. energy: -0.716 local terms energy: -47.130956 where: bonds (distance) C4'-P energy: -8.057 bonds (distance) P-C4' energy: -12.511 flat angles C4'-P-C4' energy: -10.757 flat angles P-C4'-P energy: -6.487 tors. eta vs tors. theta energy: -9.319 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: 7 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -130.648026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.648026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.682844 (E_RNA) where: Base-Base interactions energy: -67.979 where: short stacking energy: -32.561 Base-Backbone interact. energy: -0.215 local terms energy: -62.488511 where: bonds (distance) C4'-P energy: -15.531 bonds (distance) P-C4' energy: -16.751 flat angles C4'-P-C4' energy: -12.927 flat angles P-C4'-P energy: -8.730 tors. eta vs tors. theta energy: -8.551 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: 5 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -116.577160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.577160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.577160 (E_RNA) where: Base-Base interactions energy: -60.237 where: short stacking energy: -24.188 Base-Backbone interact. energy: -0.312 local terms energy: -56.027871 where: bonds (distance) C4'-P energy: -14.561 bonds (distance) P-C4' energy: -12.469 flat angles C4'-P-C4' energy: -16.240 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: 46 Temperature: 0.900000 Total energy: -235.858014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.858014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.483733 (E_RNA) where: Base-Base interactions energy: -171.412 where: short stacking energy: -58.355 Base-Backbone interact. energy: -0.514 local terms energy: -64.557248 where: bonds (distance) C4'-P energy: -16.929 bonds (distance) P-C4' energy: -16.413 flat angles C4'-P-C4' energy: -10.270 flat angles P-C4'-P energy: -3.989 tors. eta vs tors. theta energy: -16.956 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -210.161670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.161670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.618870 (E_RNA) where: Base-Base interactions energy: -147.578 where: short stacking energy: -56.680 Base-Backbone interact. energy: -0.019 local terms energy: -64.022157 where: bonds (distance) C4'-P energy: -15.641 bonds (distance) P-C4' energy: -16.622 flat angles C4'-P-C4' energy: -12.722 flat angles P-C4'-P energy: -9.833 tors. eta vs tors. theta energy: -9.205 Dist. restrs. and SS energy: 1.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -198.894775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.894775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.946698 (E_RNA) where: Base-Base interactions energy: -116.753 where: short stacking energy: -59.489 Base-Backbone interact. energy: -0.383 local terms energy: -81.810520 where: bonds (distance) C4'-P energy: -16.867 bonds (distance) P-C4' energy: -16.414 flat angles C4'-P-C4' energy: -17.003 flat angles P-C4'-P energy: -11.503 tors. eta vs tors. theta energy: -20.024 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: 10 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -170.750810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.750810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.894863 (E_RNA) where: Base-Base interactions energy: -110.687 where: short stacking energy: -56.279 Base-Backbone interact. energy: -0.586 local terms energy: -59.622324 where: bonds (distance) C4'-P energy: -11.780 bonds (distance) P-C4' energy: -10.372 flat angles C4'-P-C4' energy: -15.251 flat angles P-C4'-P energy: -9.216 tors. eta vs tors. theta energy: -13.003 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: 5, replica: 8 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -190.031971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.031971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.031971 (E_RNA) where: Base-Base interactions energy: -124.431 where: short stacking energy: -54.879 Base-Backbone interact. energy: -0.388 local terms energy: -65.212997 where: bonds (distance) C4'-P energy: -14.498 bonds (distance) P-C4' energy: -14.641 flat angles C4'-P-C4' energy: -15.368 flat angles P-C4'-P energy: -10.618 tors. eta vs tors. theta energy: -10.088 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: 6, replica: 3 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -151.198410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.198410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.256854 (E_RNA) where: Base-Base interactions energy: -93.666 where: short stacking energy: -36.072 Base-Backbone interact. energy: -0.345 local terms energy: -57.245423 where: bonds (distance) C4'-P energy: -15.332 bonds (distance) P-C4' energy: -16.400 flat angles C4'-P-C4' energy: -14.312 flat angles P-C4'-P energy: -4.979 tors. eta vs tors. theta energy: -6.222 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: 2 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -157.188217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.188217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.222652 (E_RNA) where: Base-Base interactions energy: -95.895 where: short stacking energy: -41.280 Base-Backbone interact. energy: -0.734 local terms energy: -60.593498 where: bonds (distance) C4'-P energy: -10.827 bonds (distance) P-C4' energy: -17.739 flat angles C4'-P-C4' energy: -11.271 flat angles P-C4'-P energy: -10.892 tors. eta vs tors. theta energy: -9.864 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -160.846067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.846067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.097583 (E_RNA) where: Base-Base interactions energy: -94.690 where: short stacking energy: -43.317 Base-Backbone interact. energy: -0.203 local terms energy: -67.204797 where: bonds (distance) C4'-P energy: -10.611 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -15.883 flat angles P-C4'-P energy: -10.768 tors. eta vs tors. theta energy: -15.233 Dist. restrs. and SS energy: 1.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -135.258757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.258757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.276990 (E_RNA) where: Base-Base interactions energy: -78.229 where: short stacking energy: -41.311 Base-Backbone interact. energy: -0.708 local terms energy: -56.340403 where: bonds (distance) C4'-P energy: -12.251 bonds (distance) P-C4' energy: -15.984 flat angles C4'-P-C4' energy: -11.716 flat angles P-C4'-P energy: -7.660 tors. eta vs tors. theta energy: -8.729 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: 5 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -104.144186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.144186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.144186 (E_RNA) where: Base-Base interactions energy: -50.726 where: short stacking energy: -22.129 Base-Backbone interact. energy: -0.562 local terms energy: -52.855953 where: bonds (distance) C4'-P energy: -15.011 bonds (distance) P-C4' energy: -16.734 flat angles C4'-P-C4' energy: -14.378 flat angles P-C4'-P energy: -12.024 tors. eta vs tors. theta energy: 5.291 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -244.627618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.627618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.434261 (E_RNA) where: Base-Base interactions energy: -173.327 where: short stacking energy: -62.022 Base-Backbone interact. energy: 0.088 local terms energy: -72.195160 where: bonds (distance) C4'-P energy: -14.685 bonds (distance) P-C4' energy: -17.932 flat angles C4'-P-C4' energy: -11.672 flat angles P-C4'-P energy: -8.002 tors. eta vs tors. theta energy: -19.905 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -203.670966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.670966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.768908 (E_RNA) where: Base-Base interactions energy: -134.943 where: short stacking energy: -61.329 Base-Backbone interact. energy: 0.008 local terms energy: -68.834453 where: bonds (distance) C4'-P energy: -10.503 bonds (distance) P-C4' energy: -11.770 flat angles C4'-P-C4' energy: -14.878 flat angles P-C4'-P energy: -13.686 tors. eta vs tors. theta energy: -17.998 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: 4 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -200.855496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.855496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.855496 (E_RNA) where: Base-Base interactions energy: -138.506 where: short stacking energy: -58.214 Base-Backbone interact. energy: -0.285 local terms energy: -62.064686 where: bonds (distance) C4'-P energy: -10.430 bonds (distance) P-C4' energy: -16.582 flat angles C4'-P-C4' energy: -18.671 flat angles P-C4'-P energy: -3.909 tors. eta vs tors. theta energy: -12.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -194.851178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.851178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.864513 (E_RNA) where: Base-Base interactions energy: -127.185 where: short stacking energy: -60.202 Base-Backbone interact. energy: -0.054 local terms energy: -67.625664 where: bonds (distance) C4'-P energy: -17.073 bonds (distance) P-C4' energy: -16.917 flat angles C4'-P-C4' energy: -16.089 flat angles P-C4'-P energy: -2.026 tors. eta vs tors. theta energy: -15.521 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: 10 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -173.528618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.528618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.612234 (E_RNA) where: Base-Base interactions energy: -111.011 where: short stacking energy: -49.036 Base-Backbone interact. energy: -0.166 local terms energy: -62.434637 where: bonds (distance) C4'-P energy: -10.305 bonds (distance) P-C4' energy: -12.914 flat angles C4'-P-C4' energy: -16.352 flat angles P-C4'-P energy: -10.232 tors. eta vs tors. theta energy: -12.633 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: 6, replica: 2 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -168.526644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.526644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.607222 (E_RNA) where: Base-Base interactions energy: -99.492 where: short stacking energy: -51.390 Base-Backbone interact. energy: -0.696 local terms energy: -68.418410 where: bonds (distance) C4'-P energy: -14.877 bonds (distance) P-C4' energy: -17.119 flat angles C4'-P-C4' energy: -16.850 flat angles P-C4'-P energy: -3.456 tors. eta vs tors. theta energy: -16.117 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: 3 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -161.100915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.100915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.103812 (E_RNA) where: Base-Base interactions energy: -97.045 where: short stacking energy: -50.320 Base-Backbone interact. energy: -0.478 local terms energy: -63.581051 where: bonds (distance) C4'-P energy: -13.961 bonds (distance) P-C4' energy: -16.188 flat angles C4'-P-C4' energy: -14.753 flat angles P-C4'-P energy: -10.791 tors. eta vs tors. theta energy: -7.889 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -144.957675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.957675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.013577 (E_RNA) where: Base-Base interactions energy: -86.801 where: short stacking energy: -34.979 Base-Backbone interact. energy: -0.691 local terms energy: -57.521555 where: bonds (distance) C4'-P energy: -16.229 bonds (distance) P-C4' energy: -17.967 flat angles C4'-P-C4' energy: -10.603 flat angles P-C4'-P energy: -3.292 tors. eta vs tors. theta energy: -9.430 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: 7 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -134.177285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.177285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.250930 (E_RNA) where: Base-Base interactions energy: -81.043 where: short stacking energy: -36.636 Base-Backbone interact. energy: 0.402 local terms energy: -54.610324 where: bonds (distance) C4'-P energy: -12.181 bonds (distance) P-C4' energy: -14.413 flat angles C4'-P-C4' energy: -11.463 flat angles P-C4'-P energy: -8.394 tors. eta vs tors. theta energy: -8.159 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -117.913311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.913311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.963518 (E_RNA) where: Base-Base interactions energy: -68.889 where: short stacking energy: -31.193 Base-Backbone interact. energy: -0.957 local terms energy: -48.117022 where: bonds (distance) C4'-P energy: -7.251 bonds (distance) P-C4' energy: -16.473 flat angles C4'-P-C4' energy: -11.751 flat angles P-C4'-P energy: -10.449 tors. eta vs tors. theta energy: -2.192 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: 9 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -214.420098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.420098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.420098 (E_RNA) where: Base-Base interactions energy: -143.353 where: short stacking energy: -54.326 Base-Backbone interact. energy: -0.774 local terms energy: -70.293541 where: bonds (distance) C4'-P energy: -15.960 bonds (distance) P-C4' energy: -16.343 flat angles C4'-P-C4' energy: -17.869 flat angles P-C4'-P energy: -6.581 tors. eta vs tors. theta energy: -13.540 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: 6 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -231.717217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.717217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.761774 (E_RNA) where: Base-Base interactions energy: -161.023 where: short stacking energy: -59.585 Base-Backbone interact. energy: -0.118 local terms energy: -70.620741 where: bonds (distance) C4'-P energy: -11.414 bonds (distance) P-C4' energy: -15.398 flat angles C4'-P-C4' energy: -17.883 flat angles P-C4'-P energy: -10.014 tors. eta vs tors. theta energy: -15.912 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -197.362179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.362179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.362179 (E_RNA) where: Base-Base interactions energy: -139.379 where: short stacking energy: -51.380 Base-Backbone interact. energy: -0.090 local terms energy: -57.893919 where: bonds (distance) C4'-P energy: -12.528 bonds (distance) P-C4' energy: -15.641 flat angles C4'-P-C4' energy: -10.557 flat angles P-C4'-P energy: -9.512 tors. eta vs tors. theta energy: -9.655 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: 4, replica: 4 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -196.698459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.698459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.810487 (E_RNA) where: Base-Base interactions energy: -130.993 where: short stacking energy: -52.836 Base-Backbone interact. energy: -0.304 local terms energy: -65.513166 where: bonds (distance) C4'-P energy: -13.199 bonds (distance) P-C4' energy: -14.914 flat angles C4'-P-C4' energy: -15.105 flat angles P-C4'-P energy: -7.998 tors. eta vs tors. theta energy: -14.296 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: 10 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -157.795444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.795444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.795444 (E_RNA) where: Base-Base interactions energy: -91.685 where: short stacking energy: -41.213 Base-Backbone interact. energy: -0.402 local terms energy: -65.708103 where: bonds (distance) C4'-P energy: -17.749 bonds (distance) P-C4' energy: -14.297 flat angles C4'-P-C4' energy: -15.924 flat angles P-C4'-P energy: -11.160 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: 6, replica: 2 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -153.508918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.508918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.873131 (E_RNA) where: Base-Base interactions energy: -92.997 where: short stacking energy: -39.606 Base-Backbone interact. energy: -0.817 local terms energy: -60.059123 where: bonds (distance) C4'-P energy: -14.172 bonds (distance) P-C4' energy: -10.379 flat angles C4'-P-C4' energy: -11.791 flat angles P-C4'-P energy: -11.684 tors. eta vs tors. theta energy: -12.033 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: 7, replica: 1 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -144.260421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.260421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.260421 (E_RNA) where: Base-Base interactions energy: -81.668 where: short stacking energy: -37.904 Base-Backbone interact. energy: -0.408 local terms energy: -62.183795 where: bonds (distance) C4'-P energy: -12.165 bonds (distance) P-C4' energy: -13.291 flat angles C4'-P-C4' energy: -15.295 flat angles P-C4'-P energy: -10.806 tors. eta vs tors. theta energy: -10.626 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: 8, replica: 3 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -146.136104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.136104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.136104 (E_RNA) where: Base-Base interactions energy: -85.344 where: short stacking energy: -41.284 Base-Backbone interact. energy: -0.038 local terms energy: -60.753965 where: bonds (distance) C4'-P energy: -11.653 bonds (distance) P-C4' energy: -11.470 flat angles C4'-P-C4' energy: -14.239 flat angles P-C4'-P energy: -11.456 tors. eta vs tors. theta energy: -11.935 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: 9, replica: 5 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -126.864429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.864429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.886410 (E_RNA) where: Base-Base interactions energy: -72.733 where: short stacking energy: -39.516 Base-Backbone interact. energy: -0.030 local terms energy: -54.122891 where: bonds (distance) C4'-P energy: -6.709 bonds (distance) P-C4' energy: -18.027 flat angles C4'-P-C4' energy: -18.518 flat angles P-C4'-P energy: -4.175 tors. eta vs tors. theta energy: -6.694 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: 7 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -134.437317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.437317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.437317 (E_RNA) where: Base-Base interactions energy: -78.411 where: short stacking energy: -38.558 Base-Backbone interact. energy: 1.384 local terms energy: -57.410417 where: bonds (distance) C4'-P energy: -13.902 bonds (distance) P-C4' energy: -13.517 flat angles C4'-P-C4' energy: -14.940 flat angles P-C4'-P energy: -9.942 tors. eta vs tors. theta energy: -5.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -221.507567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.507567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.806734 (E_RNA) where: Base-Base interactions energy: -154.049 where: short stacking energy: -54.751 Base-Backbone interact. energy: -0.346 local terms energy: -67.411632 where: bonds (distance) C4'-P energy: -12.587 bonds (distance) P-C4' energy: -16.181 flat angles C4'-P-C4' energy: -16.520 flat angles P-C4'-P energy: -7.689 tors. eta vs tors. theta energy: -14.434 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: 2, replica: 6 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -228.896875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.896875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.912774 (E_RNA) where: Base-Base interactions energy: -151.955 where: short stacking energy: -61.741 Base-Backbone interact. energy: -0.552 local terms energy: -76.405233 where: bonds (distance) C4'-P energy: -14.470 bonds (distance) P-C4' energy: -15.022 flat angles C4'-P-C4' energy: -17.481 flat angles P-C4'-P energy: -10.609 tors. eta vs tors. theta energy: -18.824 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: 8 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -215.434715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.434715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.693314 (E_RNA) where: Base-Base interactions energy: -140.197 where: short stacking energy: -58.166 Base-Backbone interact. energy: -0.067 local terms energy: -75.429948 where: bonds (distance) C4'-P energy: -15.166 bonds (distance) P-C4' energy: -18.494 flat angles C4'-P-C4' energy: -14.811 flat angles P-C4'-P energy: -12.331 tors. eta vs tors. theta energy: -14.628 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: 4, replica: 4 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -194.055587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.055587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.128553 (E_RNA) where: Base-Base interactions energy: -131.062 where: short stacking energy: -59.064 Base-Backbone interact. energy: -0.560 local terms energy: -62.506401 where: bonds (distance) C4'-P energy: -15.165 bonds (distance) P-C4' energy: -11.088 flat angles C4'-P-C4' energy: -14.879 flat angles P-C4'-P energy: -9.884 tors. eta vs tors. theta energy: -11.490 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: 10 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -163.248385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.248385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.272114 (E_RNA) where: Base-Base interactions energy: -94.587 where: short stacking energy: -46.915 Base-Backbone interact. energy: -0.052 local terms energy: -68.633064 where: bonds (distance) C4'-P energy: -16.133 bonds (distance) P-C4' energy: -15.902 flat angles C4'-P-C4' energy: -15.724 flat angles P-C4'-P energy: -8.312 tors. eta vs tors. theta energy: -12.562 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: 49 Temperature: 1.150000 Total energy: -167.412193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.412193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.923370 (E_RNA) where: Base-Base interactions energy: -101.440 where: short stacking energy: -39.642 Base-Backbone interact. energy: -0.021 local terms energy: -66.462094 where: bonds (distance) C4'-P energy: -16.858 bonds (distance) P-C4' energy: -11.617 flat angles C4'-P-C4' energy: -17.357 flat angles P-C4'-P energy: -9.109 tors. eta vs tors. theta energy: -11.521 Dist. restrs. and SS energy: 0.511 (S_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: 49 Temperature: 1.200000 Total energy: -145.209979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.209979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.298247 (E_RNA) where: Base-Base interactions energy: -85.786 where: short stacking energy: -33.096 Base-Backbone interact. energy: -0.569 local terms energy: -58.943151 where: bonds (distance) C4'-P energy: -16.189 bonds (distance) P-C4' energy: -17.574 flat angles C4'-P-C4' energy: -14.764 flat angles P-C4'-P energy: -7.482 tors. eta vs tors. theta energy: -2.933 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: 5 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -119.821794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.821794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.847722 (E_RNA) where: Base-Base interactions energy: -66.599 where: short stacking energy: -32.058 Base-Backbone interact. energy: -0.122 local terms energy: -53.126798 where: bonds (distance) C4'-P energy: -15.704 bonds (distance) P-C4' energy: -15.067 flat angles C4'-P-C4' energy: -16.372 flat angles P-C4'-P energy: -4.127 tors. eta vs tors. theta energy: -1.857 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: 3 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -127.882275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.882275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.998958 (E_RNA) where: Base-Base interactions energy: -65.304 where: short stacking energy: -38.534 Base-Backbone interact. energy: -0.286 local terms energy: -62.409099 where: bonds (distance) C4'-P energy: -10.885 bonds (distance) P-C4' energy: -17.056 flat angles C4'-P-C4' energy: -14.851 flat angles P-C4'-P energy: -9.290 tors. eta vs tors. theta energy: -10.327 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -135.741335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.741335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.757819 (E_RNA) where: Base-Base interactions energy: -77.058 where: short stacking energy: -42.378 Base-Backbone interact. energy: -0.035 local terms energy: -58.664356 where: bonds (distance) C4'-P energy: -15.784 bonds (distance) P-C4' energy: -13.916 flat angles C4'-P-C4' energy: -15.248 flat angles P-C4'-P energy: -3.076 tors. eta vs tors. theta energy: -10.640 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: 6 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -222.263917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.263917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.263917 (E_RNA) where: Base-Base interactions energy: -146.206 where: short stacking energy: -63.644 Base-Backbone interact. energy: -0.863 local terms energy: -75.195434 where: bonds (distance) C4'-P energy: -14.967 bonds (distance) P-C4' energy: -17.035 flat angles C4'-P-C4' energy: -16.108 flat angles P-C4'-P energy: -9.884 tors. eta vs tors. theta energy: -17.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -217.675362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.675362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.742549 (E_RNA) where: Base-Base interactions energy: -144.173 where: short stacking energy: -55.297 Base-Backbone interact. energy: -0.242 local terms energy: -73.328104 where: bonds (distance) C4'-P energy: -13.372 bonds (distance) P-C4' energy: -18.175 flat angles C4'-P-C4' energy: -16.501 flat angles P-C4'-P energy: -9.561 tors. eta vs tors. theta energy: -15.719 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: 3, replica: 8 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -218.689477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.689477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.222472 (E_RNA) where: Base-Base interactions energy: -145.017 where: short stacking energy: -62.305 Base-Backbone interact. energy: -0.295 local terms energy: -73.910420 where: bonds (distance) C4'-P energy: -14.942 bonds (distance) P-C4' energy: -13.574 flat angles C4'-P-C4' energy: -18.091 flat angles P-C4'-P energy: -9.171 tors. eta vs tors. theta energy: -18.132 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -187.974627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.974627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.156992 (E_RNA) where: Base-Base interactions energy: -129.548 where: short stacking energy: -42.634 Base-Backbone interact. energy: -0.264 local terms energy: -58.344785 where: bonds (distance) C4'-P energy: -14.524 bonds (distance) P-C4' energy: -14.468 flat angles C4'-P-C4' energy: -9.309 flat angles P-C4'-P energy: -6.067 tors. eta vs tors. theta energy: -13.977 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: 5, replica: 2 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -165.367391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.367391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.367391 (E_RNA) where: Base-Base interactions energy: -106.875 where: short stacking energy: -43.317 Base-Backbone interact. energy: 2.789 local terms energy: -61.281438 where: bonds (distance) C4'-P energy: -12.615 bonds (distance) P-C4' energy: -17.527 flat angles C4'-P-C4' energy: -14.155 flat angles P-C4'-P energy: -5.572 tors. eta vs tors. theta energy: -11.413 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -126.131734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.131734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.131734 (E_RNA) where: Base-Base interactions energy: -72.520 where: short stacking energy: -44.607 Base-Backbone interact. energy: -0.162 local terms energy: -53.449227 where: bonds (distance) C4'-P energy: -8.079 bonds (distance) P-C4' energy: -16.071 flat angles C4'-P-C4' energy: -12.553 flat angles P-C4'-P energy: -8.295 tors. eta vs tors. theta energy: -8.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -136.834870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.834870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.834870 (E_RNA) where: Base-Base interactions energy: -90.744 where: short stacking energy: -37.760 Base-Backbone interact. energy: -0.064 local terms energy: -46.026777 where: bonds (distance) C4'-P energy: -8.273 bonds (distance) P-C4' energy: -13.831 flat angles C4'-P-C4' energy: -11.866 flat angles P-C4'-P energy: -4.870 tors. eta vs tors. theta energy: -7.187 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -147.592351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.592351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.612873 (E_RNA) where: Base-Base interactions energy: -87.639 where: short stacking energy: -50.055 Base-Backbone interact. energy: -0.169 local terms energy: -59.805795 where: bonds (distance) C4'-P energy: -11.230 bonds (distance) P-C4' energy: -11.541 flat angles C4'-P-C4' energy: -14.364 flat angles P-C4'-P energy: -11.265 tors. eta vs tors. theta energy: -11.406 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: 7 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -131.118685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.118685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.118685 (E_RNA) where: Base-Base interactions energy: -71.786 where: short stacking energy: -33.542 Base-Backbone interact. energy: -0.057 local terms energy: -59.276334 where: bonds (distance) C4'-P energy: -17.003 bonds (distance) P-C4' energy: -12.269 flat angles C4'-P-C4' energy: -14.767 flat angles P-C4'-P energy: -7.285 tors. eta vs tors. theta energy: -7.954 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: 10, replica: 3 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -116.133088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.133088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.215798 (E_RNA) where: Base-Base interactions energy: -63.311 where: short stacking energy: -33.625 Base-Backbone interact. energy: -0.186 local terms energy: -52.718260 where: bonds (distance) C4'-P energy: -8.669 bonds (distance) P-C4' energy: -17.802 flat angles C4'-P-C4' energy: -11.870 flat angles P-C4'-P energy: -8.681 tors. eta vs tors. theta energy: -5.696 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: 1, replica: 6 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -213.640881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.640881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.794662 (E_RNA) where: Base-Base interactions energy: -141.590 where: short stacking energy: -53.284 Base-Backbone interact. energy: -0.211 local terms energy: -71.993659 where: bonds (distance) C4'-P energy: -16.771 bonds (distance) P-C4' energy: -17.613 flat angles C4'-P-C4' energy: -13.679 flat angles P-C4'-P energy: -10.586 tors. eta vs tors. theta energy: -13.345 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: 2, replica: 8 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -216.597516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.597516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.597516 (E_RNA) where: Base-Base interactions energy: -144.559 where: short stacking energy: -57.397 Base-Backbone interact. energy: -0.156 local terms energy: -71.882987 where: bonds (distance) C4'-P energy: -16.490 bonds (distance) P-C4' energy: -15.243 flat angles C4'-P-C4' energy: -16.428 flat angles P-C4'-P energy: -10.697 tors. eta vs tors. theta energy: -13.024 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: 3, replica: 9 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -205.045585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.045585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.073432 (E_RNA) where: Base-Base interactions energy: -139.218 where: short stacking energy: -57.653 Base-Backbone interact. energy: -0.230 local terms energy: -65.625539 where: bonds (distance) C4'-P energy: -15.146 bonds (distance) P-C4' energy: -15.168 flat angles C4'-P-C4' energy: -17.030 flat angles P-C4'-P energy: -3.939 tors. eta vs tors. theta energy: -14.343 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: 51 Temperature: 1.050000 Total energy: -189.332245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.332245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.370188 (E_RNA) where: Base-Base interactions energy: -125.805 where: short stacking energy: -55.207 Base-Backbone interact. energy: -0.513 local terms energy: -63.052028 where: bonds (distance) C4'-P energy: -17.409 bonds (distance) P-C4' energy: -17.671 flat angles C4'-P-C4' energy: -11.512 flat angles P-C4'-P energy: -7.429 tors. eta vs tors. theta energy: -9.031 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: 4 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -174.550458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.550458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.550458 (E_RNA) where: Base-Base interactions energy: -109.178 where: short stacking energy: -44.490 Base-Backbone interact. energy: 0.501 local terms energy: -65.873152 where: bonds (distance) C4'-P energy: -13.489 bonds (distance) P-C4' energy: -15.893 flat angles C4'-P-C4' energy: -11.801 flat angles P-C4'-P energy: -10.805 tors. eta vs tors. theta energy: -13.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -165.103667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.103667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.139177 (E_RNA) where: Base-Base interactions energy: -109.414 where: short stacking energy: -49.230 Base-Backbone interact. energy: -0.072 local terms energy: -55.653674 where: bonds (distance) C4'-P energy: -14.431 bonds (distance) P-C4' energy: -9.991 flat angles C4'-P-C4' energy: -13.805 flat angles P-C4'-P energy: -10.296 tors. eta vs tors. theta energy: -7.130 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: 51 Temperature: 1.200000 Total energy: -127.936431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.936431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.958383 (E_RNA) where: Base-Base interactions energy: -64.559 where: short stacking energy: -31.857 Base-Backbone interact. energy: -0.353 local terms energy: -63.046884 where: bonds (distance) C4'-P energy: -16.602 bonds (distance) P-C4' energy: -13.402 flat angles C4'-P-C4' energy: -15.854 flat angles P-C4'-P energy: -13.348 tors. eta vs tors. theta energy: -3.842 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: 1 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -157.588197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.588197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.553242 (E_RNA) where: Base-Base interactions energy: -88.731 where: short stacking energy: -49.703 Base-Backbone interact. energy: -0.184 local terms energy: -69.638165 where: bonds (distance) C4'-P energy: -12.755 bonds (distance) P-C4' energy: -16.448 flat angles C4'-P-C4' energy: -16.272 flat angles P-C4'-P energy: -12.577 tors. eta vs tors. theta energy: -11.586 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -135.307898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.307898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.307898 (E_RNA) where: Base-Base interactions energy: -77.682 where: short stacking energy: -38.995 Base-Backbone interact. energy: 0.988 local terms energy: -58.613714 where: bonds (distance) C4'-P energy: -15.198 bonds (distance) P-C4' energy: -17.457 flat angles C4'-P-C4' energy: -14.846 flat angles P-C4'-P energy: -2.864 tors. eta vs tors. theta energy: -8.250 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: 10, replica: 3 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -129.861019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.861019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.750828 (E_RNA) where: Base-Base interactions energy: -73.985 where: short stacking energy: -36.043 Base-Backbone interact. energy: -0.190 local terms energy: -56.575775 where: bonds (distance) C4'-P energy: -12.746 bonds (distance) P-C4' energy: -10.963 flat angles C4'-P-C4' energy: -15.896 flat angles P-C4'-P energy: -11.511 tors. eta vs tors. theta energy: -5.459 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -216.245909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.245909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.827807 (E_RNA) where: Base-Base interactions energy: -150.955 where: short stacking energy: -61.277 Base-Backbone interact. energy: -0.075 local terms energy: -65.798285 where: bonds (distance) C4'-P energy: -13.692 bonds (distance) P-C4' energy: -13.135 flat angles C4'-P-C4' energy: -14.648 flat angles P-C4'-P energy: -9.008 tors. eta vs tors. theta energy: -15.316 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -225.035829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.035829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.124598 (E_RNA) where: Base-Base interactions energy: -154.430 where: short stacking energy: -67.714 Base-Backbone interact. energy: -0.711 local terms energy: -69.982704 where: bonds (distance) C4'-P energy: -14.701 bonds (distance) P-C4' energy: -16.224 flat angles C4'-P-C4' energy: -15.335 flat angles P-C4'-P energy: -6.821 tors. eta vs tors. theta energy: -16.902 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -188.385303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.385303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.404271 (E_RNA) where: Base-Base interactions energy: -131.475 where: short stacking energy: -46.454 Base-Backbone interact. energy: -0.612 local terms energy: -56.316878 where: bonds (distance) C4'-P energy: -13.244 bonds (distance) P-C4' energy: -14.092 flat angles C4'-P-C4' energy: -12.353 flat angles P-C4'-P energy: -9.783 tors. eta vs tors. theta energy: -6.844 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: 9 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -187.368789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.368789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.368789 (E_RNA) where: Base-Base interactions energy: -120.437 where: short stacking energy: -51.631 Base-Backbone interact. energy: -0.410 local terms energy: -66.522230 where: bonds (distance) C4'-P energy: -13.869 bonds (distance) P-C4' energy: -13.167 flat angles C4'-P-C4' energy: -15.042 flat angles P-C4'-P energy: -7.937 tors. eta vs tors. theta energy: -16.507 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: 5, replica: 4 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -168.279985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.279985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.372496 (E_RNA) where: Base-Base interactions energy: -105.130 where: short stacking energy: -44.383 Base-Backbone interact. energy: -0.121 local terms energy: -63.121160 where: bonds (distance) C4'-P energy: -16.093 bonds (distance) P-C4' energy: -15.243 flat angles C4'-P-C4' energy: -13.559 flat angles P-C4'-P energy: -12.554 tors. eta vs tors. theta energy: -5.672 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -161.870941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.870941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.915635 (E_RNA) where: Base-Base interactions energy: -96.804 where: short stacking energy: -49.171 Base-Backbone interact. energy: -0.075 local terms energy: -65.036596 where: bonds (distance) C4'-P energy: -15.558 bonds (distance) P-C4' energy: -15.979 flat angles C4'-P-C4' energy: -14.314 flat angles P-C4'-P energy: -8.992 tors. eta vs tors. theta energy: -10.194 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -135.502610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.502610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.516703 (E_RNA) where: Base-Base interactions energy: -70.867 where: short stacking energy: -35.214 Base-Backbone interact. energy: -0.647 local terms energy: -64.003011 where: bonds (distance) C4'-P energy: -13.121 bonds (distance) P-C4' energy: -16.079 flat angles C4'-P-C4' energy: -15.114 flat angles P-C4'-P energy: -12.490 tors. eta vs tors. theta energy: -7.200 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -141.930566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.930566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.100235 (E_RNA) where: Base-Base interactions energy: -85.277 where: short stacking energy: -39.404 Base-Backbone interact. energy: -0.004 local terms energy: -56.819308 where: bonds (distance) C4'-P energy: -14.169 bonds (distance) P-C4' energy: -11.650 flat angles C4'-P-C4' energy: -13.438 flat angles P-C4'-P energy: -9.508 tors. eta vs tors. theta energy: -8.054 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: 9, replica: 3 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -141.850383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.850383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.856532 (E_RNA) where: Base-Base interactions energy: -82.870 where: short stacking energy: -41.321 Base-Backbone interact. energy: 1.239 local terms energy: -60.225247 where: bonds (distance) C4'-P energy: -12.260 bonds (distance) P-C4' energy: -18.128 flat angles C4'-P-C4' energy: -14.272 flat angles P-C4'-P energy: -8.428 tors. eta vs tors. theta energy: -7.137 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: 7 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -120.229663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.229663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.238977 (E_RNA) where: Base-Base interactions energy: -64.905 where: short stacking energy: -27.416 Base-Backbone interact. energy: -0.473 local terms energy: -54.861799 where: bonds (distance) C4'-P energy: -17.713 bonds (distance) P-C4' energy: -13.058 flat angles C4'-P-C4' energy: -8.133 flat angles P-C4'-P energy: -10.992 tors. eta vs tors. theta energy: -4.966 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: 53 Temperature: 0.900000 Total energy: -220.483734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.483734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.483734 (E_RNA) where: Base-Base interactions energy: -154.952 where: short stacking energy: -57.885 Base-Backbone interact. energy: -0.843 local terms energy: -64.688100 where: bonds (distance) C4'-P energy: -11.528 bonds (distance) P-C4' energy: -15.092 flat angles C4'-P-C4' energy: -14.484 flat angles P-C4'-P energy: -9.390 tors. eta vs tors. theta energy: -14.193 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: 6 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -220.640107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.640107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.641217 (E_RNA) where: Base-Base interactions energy: -150.349 where: short stacking energy: -66.843 Base-Backbone interact. energy: -0.315 local terms energy: -69.977071 where: bonds (distance) C4'-P energy: -17.375 bonds (distance) P-C4' energy: -17.371 flat angles C4'-P-C4' energy: -16.251 flat angles P-C4'-P energy: -5.376 tors. eta vs tors. theta energy: -13.604 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: 53 Temperature: 1.000000 Total energy: -192.682199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.682199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.746887 (E_RNA) where: Base-Base interactions energy: -128.462 where: short stacking energy: -50.819 Base-Backbone interact. energy: -0.275 local terms energy: -64.009651 where: bonds (distance) C4'-P energy: -14.900 bonds (distance) P-C4' energy: -14.078 flat angles C4'-P-C4' energy: -15.723 flat angles P-C4'-P energy: -8.557 tors. eta vs tors. theta energy: -10.753 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: 4 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -159.099050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.099050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.099050 (E_RNA) where: Base-Base interactions energy: -95.523 where: short stacking energy: -41.093 Base-Backbone interact. energy: -0.249 local terms energy: -63.327199 where: bonds (distance) C4'-P energy: -15.607 bonds (distance) P-C4' energy: -15.660 flat angles C4'-P-C4' energy: -16.075 flat angles P-C4'-P energy: -8.593 tors. eta vs tors. theta energy: -7.393 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: 5, replica: 9 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -177.496580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.496580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.496580 (E_RNA) where: Base-Base interactions energy: -113.562 where: short stacking energy: -52.884 Base-Backbone interact. energy: -0.535 local terms energy: -63.400331 where: bonds (distance) C4'-P energy: -11.792 bonds (distance) P-C4' energy: -11.369 flat angles C4'-P-C4' energy: -15.999 flat angles P-C4'-P energy: -10.597 tors. eta vs tors. theta energy: -13.643 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: 6, replica: 5 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -182.634572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.634572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.650504 (E_RNA) where: Base-Base interactions energy: -130.076 where: short stacking energy: -50.690 Base-Backbone interact. energy: 0.211 local terms energy: -52.785547 where: bonds (distance) C4'-P energy: -15.704 bonds (distance) P-C4' energy: -16.986 flat angles C4'-P-C4' energy: -10.998 flat angles P-C4'-P energy: -3.063 tors. eta vs tors. theta energy: -6.035 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -125.067559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.067559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.213800 (E_RNA) where: Base-Base interactions energy: -65.902 where: short stacking energy: -36.989 Base-Backbone interact. energy: -0.221 local terms energy: -59.090665 where: bonds (distance) C4'-P energy: -15.743 bonds (distance) P-C4' energy: -17.538 flat angles C4'-P-C4' energy: -14.825 flat angles P-C4'-P energy: -4.196 tors. eta vs tors. theta energy: -6.790 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -141.192429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.192429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.615491 (E_RNA) where: Base-Base interactions energy: -83.258 where: short stacking energy: -42.593 Base-Backbone interact. energy: -0.020 local terms energy: -59.337442 where: bonds (distance) C4'-P energy: -15.911 bonds (distance) P-C4' energy: -13.780 flat angles C4'-P-C4' energy: -10.378 flat angles P-C4'-P energy: -8.075 tors. eta vs tors. theta energy: -11.193 Dist. restrs. and SS energy: 1.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -137.522597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.522597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.563459 (E_RNA) where: Base-Base interactions energy: -78.321 where: short stacking energy: -41.631 Base-Backbone interact. energy: -0.043 local terms energy: -59.199022 where: bonds (distance) C4'-P energy: -11.443 bonds (distance) P-C4' energy: -15.834 flat angles C4'-P-C4' energy: -13.361 flat angles P-C4'-P energy: -6.468 tors. eta vs tors. theta energy: -12.093 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: 7 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -115.465440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.465440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.558263 (E_RNA) where: Base-Base interactions energy: -61.168 where: short stacking energy: -31.756 Base-Backbone interact. energy: -1.497 local terms energy: -52.893175 where: bonds (distance) C4'-P energy: -15.288 bonds (distance) P-C4' energy: -15.307 flat angles C4'-P-C4' energy: -7.402 flat angles P-C4'-P energy: -6.541 tors. eta vs tors. theta energy: -8.356 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: 8 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -220.426938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.426938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.526832 (E_RNA) where: Base-Base interactions energy: -161.446 where: short stacking energy: -52.162 Base-Backbone interact. energy: -0.215 local terms energy: -58.865343 where: bonds (distance) C4'-P energy: -12.776 bonds (distance) P-C4' energy: -17.538 flat angles C4'-P-C4' energy: -9.397 flat angles P-C4'-P energy: -9.046 tors. eta vs tors. theta energy: -10.109 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -221.137761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.137761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.137761 (E_RNA) where: Base-Base interactions energy: -155.573 where: short stacking energy: -66.125 Base-Backbone interact. energy: -0.428 local terms energy: -65.136162 where: bonds (distance) C4'-P energy: -12.279 bonds (distance) P-C4' energy: -15.360 flat angles C4'-P-C4' energy: -14.111 flat angles P-C4'-P energy: -9.821 tors. eta vs tors. theta energy: -13.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -199.113396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.113396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.196067 (E_RNA) where: Base-Base interactions energy: -133.963 where: short stacking energy: -53.930 Base-Backbone interact. energy: 0.522 local terms energy: -65.754419 where: bonds (distance) C4'-P energy: -10.917 bonds (distance) P-C4' energy: -13.297 flat angles C4'-P-C4' energy: -16.208 flat angles P-C4'-P energy: -9.014 tors. eta vs tors. theta energy: -16.318 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: 54 Temperature: 1.050000 Total energy: -161.384498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.384498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.434733 (E_RNA) where: Base-Base interactions energy: -92.180 where: short stacking energy: -43.007 Base-Backbone interact. energy: -1.621 local terms energy: -67.633118 where: bonds (distance) C4'-P energy: -17.197 bonds (distance) P-C4' energy: -15.875 flat angles C4'-P-C4' energy: -11.684 flat angles P-C4'-P energy: -11.883 tors. eta vs tors. theta energy: -10.993 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -181.739822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.739822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.739822 (E_RNA) where: Base-Base interactions energy: -117.041 where: short stacking energy: -46.095 Base-Backbone interact. energy: -0.906 local terms energy: -63.792404 where: bonds (distance) C4'-P energy: -17.115 bonds (distance) P-C4' energy: -15.029 flat angles C4'-P-C4' energy: -15.487 flat angles P-C4'-P energy: -8.761 tors. eta vs tors. theta energy: -7.400 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: 6, replica: 5 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -188.208664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.208664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.208664 (E_RNA) where: Base-Base interactions energy: -126.231 where: short stacking energy: -52.625 Base-Backbone interact. energy: -0.927 local terms energy: -61.050818 where: bonds (distance) C4'-P energy: -15.373 bonds (distance) P-C4' energy: -13.313 flat angles C4'-P-C4' energy: -12.370 flat angles P-C4'-P energy: -7.744 tors. eta vs tors. theta energy: -12.251 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: 7, replica: 3 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -141.372740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.372740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.375314 (E_RNA) where: Base-Base interactions energy: -86.945 where: short stacking energy: -39.282 Base-Backbone interact. energy: -0.584 local terms energy: -53.845913 where: bonds (distance) C4'-P energy: -9.965 bonds (distance) P-C4' energy: -13.131 flat angles C4'-P-C4' energy: -14.709 flat angles P-C4'-P energy: -10.588 tors. eta vs tors. theta energy: -5.453 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: 1 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -136.206901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.206901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.206901 (E_RNA) where: Base-Base interactions energy: -79.563 where: short stacking energy: -42.546 Base-Backbone interact. energy: -0.067 local terms energy: -56.577249 where: bonds (distance) C4'-P energy: -13.547 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -10.918 flat angles P-C4'-P energy: -8.013 tors. eta vs tors. theta energy: -8.450 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: 9, replica: 10 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -146.869317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.869317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.869317 (E_RNA) where: Base-Base interactions energy: -93.744 where: short stacking energy: -49.083 Base-Backbone interact. energy: -0.221 local terms energy: -52.904678 where: bonds (distance) C4'-P energy: -2.633 bonds (distance) P-C4' energy: -14.716 flat angles C4'-P-C4' energy: -18.256 flat angles P-C4'-P energy: -7.436 tors. eta vs tors. theta energy: -9.864 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: 10, replica: 7 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -132.435353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.435353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.435353 (E_RNA) where: Base-Base interactions energy: -83.160 where: short stacking energy: -39.285 Base-Backbone interact. energy: -0.063 local terms energy: -49.212106 where: bonds (distance) C4'-P energy: -9.523 bonds (distance) P-C4' energy: -10.634 flat angles C4'-P-C4' energy: -15.656 flat angles P-C4'-P energy: -6.635 tors. eta vs tors. theta energy: -6.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -223.550571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.550571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.622625 (E_RNA) where: Base-Base interactions energy: -151.193 where: short stacking energy: -59.984 Base-Backbone interact. energy: -0.279 local terms energy: -72.150485 where: bonds (distance) C4'-P energy: -14.532 bonds (distance) P-C4' energy: -13.283 flat angles C4'-P-C4' energy: -15.811 flat angles P-C4'-P energy: -10.697 tors. eta vs tors. theta energy: -17.827 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -225.572489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.572489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.004232 (E_RNA) where: Base-Base interactions energy: -154.649 where: short stacking energy: -57.036 Base-Backbone interact. energy: -0.365 local terms energy: -71.989982 where: bonds (distance) C4'-P energy: -14.312 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -10.740 flat angles P-C4'-P energy: -12.311 tors. eta vs tors. theta energy: -17.157 Dist. restrs. and SS energy: 1.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -178.113004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.113004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.453933 (E_RNA) where: Base-Base interactions energy: -108.529 where: short stacking energy: -54.377 Base-Backbone interact. energy: 0.048 local terms energy: -69.972725 where: bonds (distance) C4'-P energy: -13.070 bonds (distance) P-C4' energy: -16.772 flat angles C4'-P-C4' energy: -11.604 flat angles P-C4'-P energy: -13.316 tors. eta vs tors. theta energy: -15.211 Dist. restrs. and SS energy: 0.341 (S_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: 55 Temperature: 1.050000 Total energy: -186.022445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.022445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.034233 (E_RNA) where: Base-Base interactions energy: -120.902 where: short stacking energy: -49.631 Base-Backbone interact. energy: -1.488 local terms energy: -63.644628 where: bonds (distance) C4'-P energy: -14.359 bonds (distance) P-C4' energy: -15.489 flat angles C4'-P-C4' energy: -12.203 flat angles P-C4'-P energy: -9.508 tors. eta vs tors. theta energy: -12.084 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: 4 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -145.338562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.338562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.186764 (E_RNA) where: Base-Base interactions energy: -84.004 where: short stacking energy: -45.916 Base-Backbone interact. energy: -1.113 local terms energy: -63.070125 where: bonds (distance) C4'-P energy: -16.085 bonds (distance) P-C4' energy: -11.082 flat angles C4'-P-C4' energy: -16.030 flat angles P-C4'-P energy: -9.946 tors. eta vs tors. theta energy: -9.927 Dist. restrs. and SS energy: 2.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -146.488300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.488300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.500777 (E_RNA) where: Base-Base interactions energy: -91.044 where: short stacking energy: -38.635 Base-Backbone interact. energy: -0.121 local terms energy: -55.336285 where: bonds (distance) C4'-P energy: -12.363 bonds (distance) P-C4' energy: -16.622 flat angles C4'-P-C4' energy: -14.796 flat angles P-C4'-P energy: -5.153 tors. eta vs tors. theta energy: -6.403 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: 7, replica: 5 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -163.241184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.241184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.400315 (E_RNA) where: Base-Base interactions energy: -108.378 where: short stacking energy: -46.412 Base-Backbone interact. energy: -0.487 local terms energy: -54.535626 where: bonds (distance) C4'-P energy: -13.766 bonds (distance) P-C4' energy: -11.784 flat angles C4'-P-C4' energy: -11.893 flat angles P-C4'-P energy: -7.100 tors. eta vs tors. theta energy: -9.993 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: 8, replica: 10 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -135.804828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.804828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.024090 (E_RNA) where: Base-Base interactions energy: -80.882 where: short stacking energy: -46.210 Base-Backbone interact. energy: 4.088 local terms energy: -59.230136 where: bonds (distance) C4'-P energy: -13.558 bonds (distance) P-C4' energy: -15.868 flat angles C4'-P-C4' energy: -14.056 flat angles P-C4'-P energy: -9.000 tors. eta vs tors. theta energy: -6.748 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: 1 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -117.788329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.788329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.834657 (E_RNA) where: Base-Base interactions energy: -62.208 where: short stacking energy: -33.239 Base-Backbone interact. energy: 0.068 local terms energy: -55.694752 where: bonds (distance) C4'-P energy: -15.162 bonds (distance) P-C4' energy: -15.791 flat angles C4'-P-C4' energy: -13.483 flat angles P-C4'-P energy: -7.511 tors. eta vs tors. theta energy: -3.748 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: 7 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -129.024338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.024338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.024338 (E_RNA) where: Base-Base interactions energy: -78.483 where: short stacking energy: -37.375 Base-Backbone interact. energy: -0.648 local terms energy: -49.893401 where: bonds (distance) C4'-P energy: -5.811 bonds (distance) P-C4' energy: -14.014 flat angles C4'-P-C4' energy: -13.386 flat angles P-C4'-P energy: -6.744 tors. eta vs tors. theta energy: -9.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -219.835756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.835756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.842695 (E_RNA) where: Base-Base interactions energy: -145.426 where: short stacking energy: -61.662 Base-Backbone interact. energy: -0.902 local terms energy: -73.514756 where: bonds (distance) C4'-P energy: -9.286 bonds (distance) P-C4' energy: -19.511 flat angles C4'-P-C4' energy: -16.325 flat angles P-C4'-P energy: -11.313 tors. eta vs tors. theta energy: -17.079 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: 6 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -215.029504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.029504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.347040 (E_RNA) where: Base-Base interactions energy: -148.060 where: short stacking energy: -59.799 Base-Backbone interact. energy: -0.539 local terms energy: -67.748186 where: bonds (distance) C4'-P energy: -15.563 bonds (distance) P-C4' energy: -13.591 flat angles C4'-P-C4' energy: -15.876 flat angles P-C4'-P energy: -6.728 tors. eta vs tors. theta energy: -15.990 Dist. restrs. and SS energy: 1.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -189.176305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.176305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.176305 (E_RNA) where: Base-Base interactions energy: -127.084 where: short stacking energy: -54.746 Base-Backbone interact. energy: 2.894 local terms energy: -64.986157 where: bonds (distance) C4'-P energy: -16.051 bonds (distance) P-C4' energy: -17.082 flat angles C4'-P-C4' energy: -13.551 flat angles P-C4'-P energy: -5.807 tors. eta vs tors. theta energy: -12.494 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: 4, replica: 9 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -202.720100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.720100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.720100 (E_RNA) where: Base-Base interactions energy: -130.223 where: short stacking energy: -56.672 Base-Backbone interact. energy: -0.481 local terms energy: -72.016269 where: bonds (distance) C4'-P energy: -17.037 bonds (distance) P-C4' energy: -15.269 flat angles C4'-P-C4' energy: -17.166 flat angles P-C4'-P energy: -6.921 tors. eta vs tors. theta energy: -15.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -159.685760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.685760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.694668 (E_RNA) where: Base-Base interactions energy: -90.266 where: short stacking energy: -51.508 Base-Backbone interact. energy: -0.335 local terms energy: -69.093718 where: bonds (distance) C4'-P energy: -14.250 bonds (distance) P-C4' energy: -17.649 flat angles C4'-P-C4' energy: -16.622 flat angles P-C4'-P energy: -9.800 tors. eta vs tors. theta energy: -10.773 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: 56 Temperature: 1.150000 Total energy: -147.443668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.443668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.520267 (E_RNA) where: Base-Base interactions energy: -85.550 where: short stacking energy: -43.157 Base-Backbone interact. energy: -0.226 local terms energy: -61.744122 where: bonds (distance) C4'-P energy: -9.114 bonds (distance) P-C4' energy: -16.452 flat angles C4'-P-C4' energy: -16.803 flat angles P-C4'-P energy: -10.613 tors. eta vs tors. theta energy: -8.762 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -140.608853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.608853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.608853 (E_RNA) where: Base-Base interactions energy: -83.319 where: short stacking energy: -38.252 Base-Backbone interact. energy: -0.345 local terms energy: -56.945240 where: bonds (distance) C4'-P energy: -12.951 bonds (distance) P-C4' energy: -17.773 flat angles C4'-P-C4' energy: -9.490 flat angles P-C4'-P energy: -8.388 tors. eta vs tors. theta energy: -8.344 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: 8, replica: 5 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -154.029044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.029044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.029044 (E_RNA) where: Base-Base interactions energy: -89.558 where: short stacking energy: -46.232 Base-Backbone interact. energy: 0.572 local terms energy: -65.043068 where: bonds (distance) C4'-P energy: -12.038 bonds (distance) P-C4' energy: -18.125 flat angles C4'-P-C4' energy: -12.896 flat angles P-C4'-P energy: -9.229 tors. eta vs tors. theta energy: -12.755 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -146.183809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.183809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.313713 (E_RNA) where: Base-Base interactions energy: -89.336 where: short stacking energy: -35.340 Base-Backbone interact. energy: -0.216 local terms energy: -56.761886 where: bonds (distance) C4'-P energy: -12.237 bonds (distance) P-C4' energy: -10.460 flat angles C4'-P-C4' energy: -11.267 flat angles P-C4'-P energy: -10.822 tors. eta vs tors. theta energy: -11.975 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -114.196021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.196021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.441971 (E_RNA) where: Base-Base interactions energy: -56.940 where: short stacking energy: -27.817 Base-Backbone interact. energy: -0.089 local terms energy: -57.413413 where: bonds (distance) C4'-P energy: -15.629 bonds (distance) P-C4' energy: -16.573 flat angles C4'-P-C4' energy: -12.283 flat angles P-C4'-P energy: -10.649 tors. eta vs tors. theta energy: -2.280 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: 1, replica: 8 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -217.596215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.596215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.622293 (E_RNA) where: Base-Base interactions energy: -138.356 where: short stacking energy: -56.738 Base-Backbone interact. energy: -0.172 local terms energy: -79.094196 where: bonds (distance) C4'-P energy: -16.138 bonds (distance) P-C4' energy: -16.402 flat angles C4'-P-C4' energy: -19.119 flat angles P-C4'-P energy: -11.537 tors. eta vs tors. theta energy: -15.898 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: 6 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -211.863229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.863229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.192430 (E_RNA) where: Base-Base interactions energy: -144.496 where: short stacking energy: -62.779 Base-Backbone interact. energy: -0.040 local terms energy: -68.655663 where: bonds (distance) C4'-P energy: -16.275 bonds (distance) P-C4' energy: -17.534 flat angles C4'-P-C4' energy: -8.739 flat angles P-C4'-P energy: -12.083 tors. eta vs tors. theta energy: -14.025 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -187.190278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.190278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.190278 (E_RNA) where: Base-Base interactions energy: -126.402 where: short stacking energy: -47.989 Base-Backbone interact. energy: -0.111 local terms energy: -60.676898 where: bonds (distance) C4'-P energy: -16.477 bonds (distance) P-C4' energy: -15.818 flat angles C4'-P-C4' energy: -13.929 flat angles P-C4'-P energy: -3.984 tors. eta vs tors. theta energy: -10.468 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: 4, replica: 9 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -188.576359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.576359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.635309 (E_RNA) where: Base-Base interactions energy: -115.814 where: short stacking energy: -54.603 Base-Backbone interact. energy: 1.139 local terms energy: -73.960840 where: bonds (distance) C4'-P energy: -15.206 bonds (distance) P-C4' energy: -17.668 flat angles C4'-P-C4' energy: -14.594 flat angles P-C4'-P energy: -11.891 tors. eta vs tors. theta energy: -14.602 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -155.849508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.849508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.030504 (E_RNA) where: Base-Base interactions energy: -88.865 where: short stacking energy: -40.785 Base-Backbone interact. energy: 0.234 local terms energy: -67.400156 where: bonds (distance) C4'-P energy: -16.350 bonds (distance) P-C4' energy: -15.905 flat angles C4'-P-C4' energy: -14.232 flat angles P-C4'-P energy: -11.600 tors. eta vs tors. theta energy: -9.313 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: 57 Temperature: 1.150000 Total energy: -162.145127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.145127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.145127 (E_RNA) where: Base-Base interactions energy: -99.388 where: short stacking energy: -51.220 Base-Backbone interact. energy: -0.004 local terms energy: -62.752775 where: bonds (distance) C4'-P energy: -14.088 bonds (distance) P-C4' energy: -15.303 flat angles C4'-P-C4' energy: -12.267 flat angles P-C4'-P energy: -11.191 tors. eta vs tors. theta energy: -9.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -131.260532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.260532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.260532 (E_RNA) where: Base-Base interactions energy: -79.725 where: short stacking energy: -37.278 Base-Backbone interact. energy: -0.047 local terms energy: -51.488835 where: bonds (distance) C4'-P energy: -8.873 bonds (distance) P-C4' energy: -16.452 flat angles C4'-P-C4' energy: -13.905 flat angles P-C4'-P energy: -5.851 tors. eta vs tors. theta energy: -6.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -142.434392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.434392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.654268 (E_RNA) where: Base-Base interactions energy: -78.544 where: short stacking energy: -43.006 Base-Backbone interact. energy: -0.013 local terms energy: -64.097014 where: bonds (distance) C4'-P energy: -10.429 bonds (distance) P-C4' energy: -16.411 flat angles C4'-P-C4' energy: -15.525 flat angles P-C4'-P energy: -8.391 tors. eta vs tors. theta energy: -13.341 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: 9, replica: 5 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -133.006016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.006016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.152566 (E_RNA) where: Base-Base interactions energy: -77.892 where: short stacking energy: -40.402 Base-Backbone interact. energy: -0.027 local terms energy: -55.233068 where: bonds (distance) C4'-P energy: -16.305 bonds (distance) P-C4' energy: -8.531 flat angles C4'-P-C4' energy: -14.961 flat angles P-C4'-P energy: -5.838 tors. eta vs tors. theta energy: -9.598 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -115.393173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.393173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.393173 (E_RNA) where: Base-Base interactions energy: -63.754 where: short stacking energy: -28.688 Base-Backbone interact. energy: -0.151 local terms energy: -51.487986 where: bonds (distance) C4'-P energy: -15.405 bonds (distance) P-C4' energy: -15.138 flat angles C4'-P-C4' energy: -12.053 flat angles P-C4'-P energy: -8.799 tors. eta vs tors. theta energy: -0.092 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: 1, replica: 8 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -215.987132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.987132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.117411 (E_RNA) where: Base-Base interactions energy: -159.879 where: short stacking energy: -58.490 Base-Backbone interact. energy: -0.324 local terms energy: -55.914819 where: bonds (distance) C4'-P energy: -9.559 bonds (distance) P-C4' energy: -10.135 flat angles C4'-P-C4' energy: -17.820 flat angles P-C4'-P energy: -6.192 tors. eta vs tors. theta energy: -12.209 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: 2, replica: 6 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -218.212952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.212952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.554344 (E_RNA) where: Base-Base interactions energy: -160.815 where: short stacking energy: -57.990 Base-Backbone interact. energy: -0.270 local terms energy: -59.469723 where: bonds (distance) C4'-P energy: -13.341 bonds (distance) P-C4' energy: -13.724 flat angles C4'-P-C4' energy: -15.440 flat angles P-C4'-P energy: -4.378 tors. eta vs tors. theta energy: -12.587 Dist. restrs. and SS energy: 2.341 (S_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: 58 Temperature: 1.000000 Total energy: -196.558970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.558970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.669132 (E_RNA) where: Base-Base interactions energy: -131.067 where: short stacking energy: -51.127 Base-Backbone interact. energy: -0.289 local terms energy: -65.312761 where: bonds (distance) C4'-P energy: -14.743 bonds (distance) P-C4' energy: -17.629 flat angles C4'-P-C4' energy: -10.805 flat angles P-C4'-P energy: -9.165 tors. eta vs tors. theta energy: -12.971 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: 58 Temperature: 1.050000 Total energy: -188.991322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.991322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.523370 (E_RNA) where: Base-Base interactions energy: -125.927 where: short stacking energy: -54.059 Base-Backbone interact. energy: -0.212 local terms energy: -63.384553 where: bonds (distance) C4'-P energy: -11.506 bonds (distance) P-C4' energy: -14.574 flat angles C4'-P-C4' energy: -10.472 flat angles P-C4'-P energy: -14.178 tors. eta vs tors. theta energy: -12.655 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -200.533478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.533478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.533478 (E_RNA) where: Base-Base interactions energy: -133.232 where: short stacking energy: -49.943 Base-Backbone interact. energy: -0.165 local terms energy: -67.137129 where: bonds (distance) C4'-P energy: -15.336 bonds (distance) P-C4' energy: -15.053 flat angles C4'-P-C4' energy: -15.404 flat angles P-C4'-P energy: -6.086 tors. eta vs tors. theta energy: -15.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -160.829764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.829764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.930688 (E_RNA) where: Base-Base interactions energy: -95.444 where: short stacking energy: -43.134 Base-Backbone interact. energy: -0.136 local terms energy: -65.349878 where: bonds (distance) C4'-P energy: -15.218 bonds (distance) P-C4' energy: -16.311 flat angles C4'-P-C4' energy: -16.649 flat angles P-C4'-P energy: -9.017 tors. eta vs tors. theta energy: -8.155 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: 7 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -138.988876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.988876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.123281 (E_RNA) where: Base-Base interactions energy: -77.559 where: short stacking energy: -39.597 Base-Backbone interact. energy: -0.270 local terms energy: -61.294496 where: bonds (distance) C4'-P energy: -15.538 bonds (distance) P-C4' energy: -19.793 flat angles C4'-P-C4' energy: -10.337 flat angles P-C4'-P energy: -11.847 tors. eta vs tors. theta energy: -3.780 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: 8, replica: 4 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -129.484544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.484544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.484544 (E_RNA) where: Base-Base interactions energy: -77.462 where: short stacking energy: -40.556 Base-Backbone interact. energy: -0.116 local terms energy: -51.906839 where: bonds (distance) C4'-P energy: -11.445 bonds (distance) P-C4' energy: -16.389 flat angles C4'-P-C4' energy: -12.018 flat angles P-C4'-P energy: -7.375 tors. eta vs tors. theta energy: -4.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -119.878248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.878248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.914393 (E_RNA) where: Base-Base interactions energy: -67.584 where: short stacking energy: -37.703 Base-Backbone interact. energy: -0.372 local terms energy: -51.958297 where: bonds (distance) C4'-P energy: -13.141 bonds (distance) P-C4' energy: -10.234 flat angles C4'-P-C4' energy: -14.019 flat angles P-C4'-P energy: -10.230 tors. eta vs tors. theta energy: -4.334 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: 5 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -130.596184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.596184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.596184 (E_RNA) where: Base-Base interactions energy: -69.595 where: short stacking energy: -31.612 Base-Backbone interact. energy: -0.019 local terms energy: -60.982765 where: bonds (distance) C4'-P energy: -16.552 bonds (distance) P-C4' energy: -16.991 flat angles C4'-P-C4' energy: -14.667 flat angles P-C4'-P energy: -8.262 tors. eta vs tors. theta energy: -4.511 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: 1, replica: 8 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -200.920112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.920112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.981014 (E_RNA) where: Base-Base interactions energy: -136.656 where: short stacking energy: -53.457 Base-Backbone interact. energy: -0.701 local terms energy: -63.623159 where: bonds (distance) C4'-P energy: -14.619 bonds (distance) P-C4' energy: -12.684 flat angles C4'-P-C4' energy: -14.494 flat angles P-C4'-P energy: -8.922 tors. eta vs tors. theta energy: -12.905 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -225.570666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.570666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.771565 (E_RNA) where: Base-Base interactions energy: -166.563 where: short stacking energy: -63.129 Base-Backbone interact. energy: 3.903 local terms energy: -65.111860 where: bonds (distance) C4'-P energy: -14.040 bonds (distance) P-C4' energy: -12.163 flat angles C4'-P-C4' energy: -14.717 flat angles P-C4'-P energy: -11.875 tors. eta vs tors. theta energy: -12.318 Dist. restrs. and SS energy: 2.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -217.074067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.074067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.090132 (E_RNA) where: Base-Base interactions energy: -146.414 where: short stacking energy: -61.246 Base-Backbone interact. energy: -0.204 local terms energy: -70.472010 where: bonds (distance) C4'-P energy: -14.487 bonds (distance) P-C4' energy: -18.200 flat angles C4'-P-C4' energy: -12.791 flat angles P-C4'-P energy: -7.463 tors. eta vs tors. theta energy: -17.531 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -210.952963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.952963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.959459 (E_RNA) where: Base-Base interactions energy: -136.662 where: short stacking energy: -53.287 Base-Backbone interact. energy: -0.317 local terms energy: -73.980918 where: bonds (distance) C4'-P energy: -16.698 bonds (distance) P-C4' energy: -15.337 flat angles C4'-P-C4' energy: -14.609 flat angles P-C4'-P energy: -10.833 tors. eta vs tors. theta energy: -16.504 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: 9 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -184.373439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.373439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.452455 (E_RNA) where: Base-Base interactions energy: -120.946 where: short stacking energy: -43.086 Base-Backbone interact. energy: -0.591 local terms energy: -62.915978 where: bonds (distance) C4'-P energy: -14.338 bonds (distance) P-C4' energy: -15.924 flat angles C4'-P-C4' energy: -16.965 flat angles P-C4'-P energy: -8.795 tors. eta vs tors. theta energy: -6.894 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: 3 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -152.112361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.112361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.365471 (E_RNA) where: Base-Base interactions energy: -89.920 where: short stacking energy: -37.615 Base-Backbone interact. energy: -0.113 local terms energy: -63.332220 where: bonds (distance) C4'-P energy: -16.184 bonds (distance) P-C4' energy: -18.507 flat angles C4'-P-C4' energy: -8.988 flat angles P-C4'-P energy: -11.829 tors. eta vs tors. theta energy: -7.824 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -135.403545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.403545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.433808 (E_RNA) where: Base-Base interactions energy: -82.321 where: short stacking energy: -30.189 Base-Backbone interact. energy: -0.344 local terms energy: -52.769409 where: bonds (distance) C4'-P energy: -11.037 bonds (distance) P-C4' energy: -16.846 flat angles C4'-P-C4' energy: -14.602 flat angles P-C4'-P energy: -11.048 tors. eta vs tors. theta energy: 0.764 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: 4 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -130.150430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.150430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.978460 (E_RNA) where: Base-Base interactions energy: -72.997 where: short stacking energy: -32.306 Base-Backbone interact. energy: -0.101 local terms energy: -57.880452 where: bonds (distance) C4'-P energy: -15.318 bonds (distance) P-C4' energy: -12.507 flat angles C4'-P-C4' energy: -15.465 flat angles P-C4'-P energy: -6.672 tors. eta vs tors. theta energy: -7.918 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -138.713634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.713634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.094480 (E_RNA) where: Base-Base interactions energy: -92.607 where: short stacking energy: -31.226 Base-Backbone interact. energy: -0.514 local terms energy: -46.973740 where: bonds (distance) C4'-P energy: -10.717 bonds (distance) P-C4' energy: -12.366 flat angles C4'-P-C4' energy: -12.466 flat angles P-C4'-P energy: -11.535 tors. eta vs tors. theta energy: 0.111 Dist. restrs. and SS energy: 1.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -118.407253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.407253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.423943 (E_RNA) where: Base-Base interactions energy: -80.885 where: short stacking energy: -35.280 Base-Backbone interact. energy: -0.058 local terms energy: -37.480796 where: bonds (distance) C4'-P energy: -13.468 bonds (distance) P-C4' energy: -8.882 flat angles C4'-P-C4' energy: -9.780 flat angles P-C4'-P energy: -4.815 tors. eta vs tors. theta energy: -0.537 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: 6 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -221.274525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.274525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.524098 (E_RNA) where: Base-Base interactions energy: -152.998 where: short stacking energy: -49.717 Base-Backbone interact. energy: -0.166 local terms energy: -69.359633 where: bonds (distance) C4'-P energy: -15.939 bonds (distance) P-C4' energy: -17.230 flat angles C4'-P-C4' energy: -14.258 flat angles P-C4'-P energy: -9.171 tors. eta vs tors. theta energy: -12.762 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -209.818828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.818828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.818828 (E_RNA) where: Base-Base interactions energy: -139.190 where: short stacking energy: -50.955 Base-Backbone interact. energy: -0.395 local terms energy: -70.233406 where: bonds (distance) C4'-P energy: -15.763 bonds (distance) P-C4' energy: -15.265 flat angles C4'-P-C4' energy: -16.778 flat angles P-C4'-P energy: -8.369 tors. eta vs tors. theta energy: -14.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -225.789375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.789375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.006627 (E_RNA) where: Base-Base interactions energy: -157.620 where: short stacking energy: -66.618 Base-Backbone interact. energy: -0.221 local terms energy: -69.165383 where: bonds (distance) C4'-P energy: -14.653 bonds (distance) P-C4' energy: -11.629 flat angles C4'-P-C4' energy: -13.544 flat angles P-C4'-P energy: -11.324 tors. eta vs tors. theta energy: -18.015 Dist. restrs. and SS energy: 1.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -212.209413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.209413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.209413 (E_RNA) where: Base-Base interactions energy: -146.802 where: short stacking energy: -66.355 Base-Backbone interact. energy: -1.071 local terms energy: -64.336645 where: bonds (distance) C4'-P energy: -9.439 bonds (distance) P-C4' energy: -18.032 flat angles C4'-P-C4' energy: -11.377 flat angles P-C4'-P energy: -10.323 tors. eta vs tors. theta energy: -15.166 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: 5, replica: 9 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -179.422862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.422862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.422862 (E_RNA) where: Base-Base interactions energy: -110.194 where: short stacking energy: -50.515 Base-Backbone interact. energy: -0.812 local terms energy: -68.417164 where: bonds (distance) C4'-P energy: -14.524 bonds (distance) P-C4' energy: -14.257 flat angles C4'-P-C4' energy: -17.927 flat angles P-C4'-P energy: -6.498 tors. eta vs tors. theta energy: -15.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -152.339451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.339451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.339451 (E_RNA) where: Base-Base interactions energy: -87.593 where: short stacking energy: -44.589 Base-Backbone interact. energy: -0.417 local terms energy: -64.329434 where: bonds (distance) C4'-P energy: -12.045 bonds (distance) P-C4' energy: -17.600 flat angles C4'-P-C4' energy: -16.218 flat angles P-C4'-P energy: -7.653 tors. eta vs tors. theta energy: -10.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -131.971159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.971159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.224446 (E_RNA) where: Base-Base interactions energy: -70.144 where: short stacking energy: -34.444 Base-Backbone interact. energy: -0.240 local terms energy: -62.840635 where: bonds (distance) C4'-P energy: -13.613 bonds (distance) P-C4' energy: -15.958 flat angles C4'-P-C4' energy: -17.356 flat angles P-C4'-P energy: -7.212 tors. eta vs tors. theta energy: -8.701 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -145.547842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.547842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.662310 (E_RNA) where: Base-Base interactions energy: -81.552 where: short stacking energy: -47.505 Base-Backbone interact. energy: -0.142 local terms energy: -63.968369 where: bonds (distance) C4'-P energy: -10.930 bonds (distance) P-C4' energy: -17.014 flat angles C4'-P-C4' energy: -10.430 flat angles P-C4'-P energy: -13.276 tors. eta vs tors. theta energy: -12.319 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: 5 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -133.966854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.966854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.144373 (E_RNA) where: Base-Base interactions energy: -92.085 where: short stacking energy: -37.258 Base-Backbone interact. energy: -0.214 local terms energy: -44.845795 where: bonds (distance) C4'-P energy: -12.926 bonds (distance) P-C4' energy: -10.362 flat angles C4'-P-C4' energy: -12.508 flat angles P-C4'-P energy: -8.233 tors. eta vs tors. theta energy: -0.817 Dist. restrs. and SS energy: 3.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -135.173925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.173925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.299968 (E_RNA) where: Base-Base interactions energy: -76.186 where: short stacking energy: -29.316 Base-Backbone interact. energy: -0.210 local terms energy: -58.904407 where: bonds (distance) C4'-P energy: -17.496 bonds (distance) P-C4' energy: -13.919 flat angles C4'-P-C4' energy: -12.554 flat angles P-C4'-P energy: -8.802 tors. eta vs tors. theta energy: -6.134 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: 1, replica: 6 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -219.947959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.947959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.321803 (E_RNA) where: Base-Base interactions energy: -153.286 where: short stacking energy: -61.286 Base-Backbone interact. energy: -0.205 local terms energy: -67.830543 where: bonds (distance) C4'-P energy: -15.413 bonds (distance) P-C4' energy: -17.898 flat angles C4'-P-C4' energy: -12.331 flat angles P-C4'-P energy: -11.185 tors. eta vs tors. theta energy: -11.004 Dist. restrs. and SS energy: 1.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -214.719111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.719111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.282250 (E_RNA) where: Base-Base interactions energy: -138.360 where: short stacking energy: -54.337 Base-Backbone interact. energy: -0.313 local terms energy: -77.609587 where: bonds (distance) C4'-P energy: -17.835 bonds (distance) P-C4' energy: -17.865 flat angles C4'-P-C4' energy: -15.428 flat angles P-C4'-P energy: -9.765 tors. eta vs tors. theta energy: -16.717 Dist. restrs. and SS energy: 1.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -189.714121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.714121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.714121 (E_RNA) where: Base-Base interactions energy: -126.552 where: short stacking energy: -55.790 Base-Backbone interact. energy: -0.621 local terms energy: -62.540776 where: bonds (distance) C4'-P energy: -17.985 bonds (distance) P-C4' energy: -9.710 flat angles C4'-P-C4' energy: -17.700 flat angles P-C4'-P energy: -7.403 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: 4, replica: 2 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -222.862743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.862743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.867113 (E_RNA) where: Base-Base interactions energy: -151.293 where: short stacking energy: -63.045 Base-Backbone interact. energy: -0.219 local terms energy: -71.355055 where: bonds (distance) C4'-P energy: -15.973 bonds (distance) P-C4' energy: -11.426 flat angles C4'-P-C4' energy: -15.858 flat angles P-C4'-P energy: -13.651 tors. eta vs tors. theta energy: -14.447 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: 9 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -176.656884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.656884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.920598 (E_RNA) where: Base-Base interactions energy: -113.543 where: short stacking energy: -49.817 Base-Backbone interact. energy: -0.067 local terms energy: -63.310150 where: bonds (distance) C4'-P energy: -11.688 bonds (distance) P-C4' energy: -15.316 flat angles C4'-P-C4' energy: -13.157 flat angles P-C4'-P energy: -9.548 tors. eta vs tors. theta energy: -13.601 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -134.971846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.971846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.384352 (E_RNA) where: Base-Base interactions energy: -82.304 where: short stacking energy: -41.262 Base-Backbone interact. energy: 0.258 local terms energy: -56.338380 where: bonds (distance) C4'-P energy: -14.235 bonds (distance) P-C4' energy: -15.728 flat angles C4'-P-C4' energy: -13.402 flat angles P-C4'-P energy: -8.745 tors. eta vs tors. theta energy: -4.229 Dist. restrs. and SS energy: 3.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -166.190779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.190779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.190779 (E_RNA) where: Base-Base interactions energy: -96.314 where: short stacking energy: -49.138 Base-Backbone interact. energy: -2.152 local terms energy: -67.725010 where: bonds (distance) C4'-P energy: -15.824 bonds (distance) P-C4' energy: -16.551 flat angles C4'-P-C4' energy: -11.816 flat angles P-C4'-P energy: -12.318 tors. eta vs tors. theta energy: -11.215 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: 8, replica: 5 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -120.670647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.670647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.743519 (E_RNA) where: Base-Base interactions energy: -68.533 where: short stacking energy: -31.574 Base-Backbone interact. energy: -0.743 local terms energy: -51.467008 where: bonds (distance) C4'-P energy: -14.403 bonds (distance) P-C4' energy: -13.321 flat angles C4'-P-C4' energy: -15.574 flat angles P-C4'-P energy: -6.911 tors. eta vs tors. theta energy: -1.258 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -137.384274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.384274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.384274 (E_RNA) where: Base-Base interactions energy: -80.965 where: short stacking energy: -45.532 Base-Backbone interact. energy: -0.058 local terms energy: -56.360818 where: bonds (distance) C4'-P energy: -15.191 bonds (distance) P-C4' energy: -14.874 flat angles C4'-P-C4' energy: -5.329 flat angles P-C4'-P energy: -10.472 tors. eta vs tors. theta energy: -10.495 Dist. restrs. and SS energy: 0.000 (S_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: -145.326481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.326481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.596132 (E_RNA) where: Base-Base interactions energy: -88.194 where: short stacking energy: -46.910 Base-Backbone interact. energy: -0.156 local terms energy: -57.246431 where: bonds (distance) C4'-P energy: -11.771 bonds (distance) P-C4' energy: -10.280 flat angles C4'-P-C4' energy: -16.776 flat angles P-C4'-P energy: -7.327 tors. eta vs tors. theta energy: -11.092 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: 1, replica: 10 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -229.926723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.926723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.570400 (E_RNA) where: Base-Base interactions energy: -165.144 where: short stacking energy: -66.801 Base-Backbone interact. energy: -0.201 local terms energy: -66.225234 where: bonds (distance) C4'-P energy: -12.714 bonds (distance) P-C4' energy: -15.049 flat angles C4'-P-C4' energy: -15.617 flat angles P-C4'-P energy: -5.065 tors. eta vs tors. theta energy: -17.780 Dist. restrs. and SS energy: 1.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -222.778754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.778754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.829213 (E_RNA) where: Base-Base interactions energy: -163.958 where: short stacking energy: -66.220 Base-Backbone interact. energy: 6.364 local terms energy: -66.235491 where: bonds (distance) C4'-P energy: -14.763 bonds (distance) P-C4' energy: -11.677 flat angles C4'-P-C4' energy: -14.155 flat angles P-C4'-P energy: -7.528 tors. eta vs tors. theta energy: -18.112 Dist. restrs. and SS energy: 1.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -207.487532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.487532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.487532 (E_RNA) where: Base-Base interactions energy: -142.507 where: short stacking energy: -56.156 Base-Backbone interact. energy: -0.261 local terms energy: -64.720340 where: bonds (distance) C4'-P energy: -15.761 bonds (distance) P-C4' energy: -17.037 flat angles C4'-P-C4' energy: -8.635 flat angles P-C4'-P energy: -12.240 tors. eta vs tors. theta energy: -11.047 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: 8 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -187.919208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.919208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.005410 (E_RNA) where: Base-Base interactions energy: -129.766 where: short stacking energy: -48.857 Base-Backbone interact. energy: -0.332 local terms energy: -57.907194 where: bonds (distance) C4'-P energy: -4.530 bonds (distance) P-C4' energy: -17.063 flat angles C4'-P-C4' energy: -16.763 flat angles P-C4'-P energy: -3.105 tors. eta vs tors. theta energy: -16.446 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: 4 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -146.718138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.718138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.127225 (E_RNA) where: Base-Base interactions energy: -86.567 where: short stacking energy: -51.559 Base-Backbone interact. energy: -0.003 local terms energy: -63.557649 where: bonds (distance) C4'-P energy: -17.885 bonds (distance) P-C4' energy: -18.650 flat angles C4'-P-C4' energy: -5.579 flat angles P-C4'-P energy: -9.956 tors. eta vs tors. theta energy: -11.486 Dist. restrs. and SS energy: 3.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -184.748134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.748134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.748134 (E_RNA) where: Base-Base interactions energy: -118.407 where: short stacking energy: -50.136 Base-Backbone interact. energy: 0.173 local terms energy: -66.514346 where: bonds (distance) C4'-P energy: -14.445 bonds (distance) P-C4' energy: -13.834 flat angles C4'-P-C4' energy: -16.676 flat angles P-C4'-P energy: -10.721 tors. eta vs tors. theta energy: -10.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -147.923086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.923086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.923086 (E_RNA) where: Base-Base interactions energy: -75.326 where: short stacking energy: -38.213 Base-Backbone interact. energy: -0.353 local terms energy: -72.243982 where: bonds (distance) C4'-P energy: -14.560 bonds (distance) P-C4' energy: -16.199 flat angles C4'-P-C4' energy: -15.757 flat angles P-C4'-P energy: -14.530 tors. eta vs tors. theta energy: -11.197 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: 62 Temperature: 1.250000 Total energy: -128.058172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.058172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.058172 (E_RNA) where: Base-Base interactions energy: -69.602 where: short stacking energy: -34.290 Base-Backbone interact. energy: -0.056 local terms energy: -58.400210 where: bonds (distance) C4'-P energy: -11.772 bonds (distance) P-C4' energy: -17.167 flat angles C4'-P-C4' energy: -12.375 flat angles P-C4'-P energy: -9.752 tors. eta vs tors. theta energy: -7.334 Dist. restrs. and SS energy: -0.000 (S_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: -130.174546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.174546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.174546 (E_RNA) where: Base-Base interactions energy: -75.826 where: short stacking energy: -35.186 Base-Backbone interact. energy: -0.371 local terms energy: -53.978537 where: bonds (distance) C4'-P energy: -13.282 bonds (distance) P-C4' energy: -11.439 flat angles C4'-P-C4' energy: -16.831 flat angles P-C4'-P energy: -9.505 tors. eta vs tors. theta energy: -2.920 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: 7 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -126.116825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.116825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.116825 (E_RNA) where: Base-Base interactions energy: -63.592 where: short stacking energy: -27.454 Base-Backbone interact. energy: -0.103 local terms energy: -62.422300 where: bonds (distance) C4'-P energy: -16.946 bonds (distance) P-C4' energy: -12.571 flat angles C4'-P-C4' energy: -14.829 flat angles P-C4'-P energy: -14.063 tors. eta vs tors. theta energy: -4.014 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: 1, replica: 10 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -234.038776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.038776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.462012 (E_RNA) where: Base-Base interactions energy: -162.383 where: short stacking energy: -61.929 Base-Backbone interact. energy: -0.563 local terms energy: -72.515814 where: bonds (distance) C4'-P energy: -14.967 bonds (distance) P-C4' energy: -15.625 flat angles C4'-P-C4' energy: -14.840 flat angles P-C4'-P energy: -9.082 tors. eta vs tors. theta energy: -18.003 Dist. restrs. and SS energy: 1.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -230.766436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.766436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.509276 (E_RNA) where: Base-Base interactions energy: -158.080 where: short stacking energy: -70.864 Base-Backbone interact. energy: -0.343 local terms energy: -74.086594 where: bonds (distance) C4'-P energy: -14.953 bonds (distance) P-C4' energy: -18.221 flat angles C4'-P-C4' energy: -16.480 flat angles P-C4'-P energy: -9.003 tors. eta vs tors. theta energy: -15.429 Dist. restrs. and SS energy: 1.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -207.711056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.711056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.711056 (E_RNA) where: Base-Base interactions energy: -140.896 where: short stacking energy: -58.077 Base-Backbone interact. energy: -0.322 local terms energy: -66.493098 where: bonds (distance) C4'-P energy: -13.909 bonds (distance) P-C4' energy: -16.826 flat angles C4'-P-C4' energy: -9.952 flat angles P-C4'-P energy: -10.129 tors. eta vs tors. theta energy: -15.678 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: 8 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -187.967762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.967762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.122393 (E_RNA) where: Base-Base interactions energy: -115.907 where: short stacking energy: -54.291 Base-Backbone interact. energy: -0.061 local terms energy: -72.154064 where: bonds (distance) C4'-P energy: -14.303 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -16.789 flat angles P-C4'-P energy: -10.167 tors. eta vs tors. theta energy: -14.477 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: 5, replica: 4 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -146.716564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.716564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.019379 (E_RNA) where: Base-Base interactions energy: -87.789 where: short stacking energy: -48.084 Base-Backbone interact. energy: 0.985 local terms energy: -63.215585 where: bonds (distance) C4'-P energy: -14.234 bonds (distance) P-C4' energy: -16.969 flat angles C4'-P-C4' energy: -13.066 flat angles P-C4'-P energy: -8.822 tors. eta vs tors. theta energy: -10.124 Dist. restrs. and SS energy: 3.303 (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: 9 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -173.711003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.711003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.713221 (E_RNA) where: Base-Base interactions energy: -105.646 where: short stacking energy: -52.474 Base-Backbone interact. energy: -0.062 local terms energy: -68.006080 where: bonds (distance) C4'-P energy: -11.655 bonds (distance) P-C4' energy: -13.824 flat angles C4'-P-C4' energy: -18.260 flat angles P-C4'-P energy: -8.151 tors. eta vs tors. theta energy: -16.116 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -146.785486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.785486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.785486 (E_RNA) where: Base-Base interactions energy: -86.554 where: short stacking energy: -36.414 Base-Backbone interact. energy: 1.141 local terms energy: -61.372715 where: bonds (distance) C4'-P energy: -15.926 bonds (distance) P-C4' energy: -14.480 flat angles C4'-P-C4' energy: -14.339 flat angles P-C4'-P energy: -10.556 tors. eta vs tors. theta energy: -6.072 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: 8, replica: 1 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -132.129130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.129130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.288986 (E_RNA) where: Base-Base interactions energy: -72.525 where: short stacking energy: -41.889 Base-Backbone interact. energy: -0.658 local terms energy: -59.106240 where: bonds (distance) C4'-P energy: -14.727 bonds (distance) P-C4' energy: -11.961 flat angles C4'-P-C4' energy: -9.321 flat angles P-C4'-P energy: -12.644 tors. eta vs tors. theta energy: -10.453 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: 9, replica: 5 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -112.794073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.794073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.345576 (E_RNA) where: Base-Base interactions energy: -62.079 where: short stacking energy: -30.768 Base-Backbone interact. energy: 0.373 local terms energy: -51.639682 where: bonds (distance) C4'-P energy: -9.404 bonds (distance) P-C4' energy: -14.250 flat angles C4'-P-C4' energy: -11.049 flat angles P-C4'-P energy: -11.650 tors. eta vs tors. theta energy: -5.286 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: 10, replica: 7 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -113.232878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.232878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.279916 (E_RNA) where: Base-Base interactions energy: -61.443 where: short stacking energy: -28.854 Base-Backbone interact. energy: 0.131 local terms energy: -51.967656 where: bonds (distance) C4'-P energy: -10.955 bonds (distance) P-C4' energy: -17.282 flat angles C4'-P-C4' energy: -13.935 flat angles P-C4'-P energy: -5.541 tors. eta vs tors. theta energy: -4.255 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: 6 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -229.724218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.724218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.778652 (E_RNA) where: Base-Base interactions energy: -157.085 where: short stacking energy: -64.438 Base-Backbone interact. energy: 0.231 local terms energy: -73.924935 where: bonds (distance) C4'-P energy: -17.160 bonds (distance) P-C4' energy: -14.924 flat angles C4'-P-C4' energy: -17.252 flat angles P-C4'-P energy: -9.684 tors. eta vs tors. theta energy: -14.906 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -221.686467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.686467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.610951 (E_RNA) where: Base-Base interactions energy: -160.512 where: short stacking energy: -59.189 Base-Backbone interact. energy: -0.466 local terms energy: -61.632877 where: bonds (distance) C4'-P energy: -16.945 bonds (distance) P-C4' energy: -13.464 flat angles C4'-P-C4' energy: -10.335 flat angles P-C4'-P energy: -8.960 tors. eta vs tors. theta energy: -11.929 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -205.159395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.159395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.382798 (E_RNA) where: Base-Base interactions energy: -140.661 where: short stacking energy: -55.204 Base-Backbone interact. energy: -0.270 local terms energy: -64.452308 where: bonds (distance) C4'-P energy: -15.173 bonds (distance) P-C4' energy: -12.360 flat angles C4'-P-C4' energy: -8.874 flat angles P-C4'-P energy: -12.039 tors. eta vs tors. theta energy: -16.007 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: 4, replica: 2 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -196.548143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.548143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.967871 (E_RNA) where: Base-Base interactions energy: -126.118 where: short stacking energy: -46.770 Base-Backbone interact. energy: -1.171 local terms energy: -70.678700 where: bonds (distance) C4'-P energy: -16.806 bonds (distance) P-C4' energy: -15.631 flat angles C4'-P-C4' energy: -15.806 flat angles P-C4'-P energy: -9.893 tors. eta vs tors. theta energy: -12.542 Dist. restrs. and SS energy: 1.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -158.096414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.096414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.111026 (E_RNA) where: Base-Base interactions energy: -99.648 where: short stacking energy: -52.765 Base-Backbone interact. energy: -1.436 local terms energy: -58.027414 where: bonds (distance) C4'-P energy: -15.696 bonds (distance) P-C4' energy: -9.984 flat angles C4'-P-C4' energy: -11.048 flat angles P-C4'-P energy: -7.899 tors. eta vs tors. theta energy: -13.401 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -132.714928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.714928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.764559 (E_RNA) where: Base-Base interactions energy: -71.355 where: short stacking energy: -35.314 Base-Backbone interact. energy: -0.170 local terms energy: -61.239061 where: bonds (distance) C4'-P energy: -13.000 bonds (distance) P-C4' energy: -12.143 flat angles C4'-P-C4' energy: -17.393 flat angles P-C4'-P energy: -9.748 tors. eta vs tors. theta energy: -8.956 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -125.025702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.025702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.064669 (E_RNA) where: Base-Base interactions energy: -68.273 where: short stacking energy: -32.965 Base-Backbone interact. energy: -0.109 local terms energy: -56.682370 where: bonds (distance) C4'-P energy: -13.728 bonds (distance) P-C4' energy: -17.282 flat angles C4'-P-C4' energy: -12.991 flat angles P-C4'-P energy: -7.237 tors. eta vs tors. theta energy: -5.444 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: 64 Temperature: 1.250000 Total energy: -145.398379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.398379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.464262 (E_RNA) where: Base-Base interactions energy: -89.358 where: short stacking energy: -47.506 Base-Backbone interact. energy: -0.218 local terms energy: -55.887734 where: bonds (distance) C4'-P energy: -13.671 bonds (distance) P-C4' energy: -12.586 flat angles C4'-P-C4' energy: -14.783 flat angles P-C4'-P energy: -8.626 tors. eta vs tors. theta energy: -6.222 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: 7 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -117.555557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.555557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.227362 (E_RNA) where: Base-Base interactions energy: -72.415 where: short stacking energy: -34.849 Base-Backbone interact. energy: -0.084 local terms energy: -47.728352 where: bonds (distance) C4'-P energy: -10.987 bonds (distance) P-C4' energy: -14.170 flat angles C4'-P-C4' energy: -18.784 flat angles P-C4'-P energy: -0.181 tors. eta vs tors. theta energy: -3.608 Dist. restrs. and SS energy: 2.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -124.083232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.083232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.083232 (E_RNA) where: Base-Base interactions energy: -72.432 where: short stacking energy: -33.253 Base-Backbone interact. energy: 2.965 local terms energy: -54.616253 where: bonds (distance) C4'-P energy: -11.754 bonds (distance) P-C4' energy: -15.759 flat angles C4'-P-C4' energy: -13.044 flat angles P-C4'-P energy: -12.117 tors. eta vs tors. theta energy: -1.942 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: 6 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -232.548451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.548451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.110245 (E_RNA) where: Base-Base interactions energy: -158.037 where: short stacking energy: -61.993 Base-Backbone interact. energy: -0.142 local terms energy: -75.931320 where: bonds (distance) C4'-P energy: -16.039 bonds (distance) P-C4' energy: -13.496 flat angles C4'-P-C4' energy: -18.348 flat angles P-C4'-P energy: -9.286 tors. eta vs tors. theta energy: -18.762 Dist. restrs. and SS energy: 1.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -227.615064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.615064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.119982 (E_RNA) where: Base-Base interactions energy: -148.202 where: short stacking energy: -65.965 Base-Backbone interact. energy: -0.171 local terms energy: -80.746514 where: bonds (distance) C4'-P energy: -17.972 bonds (distance) P-C4' energy: -15.712 flat angles C4'-P-C4' energy: -18.784 flat angles P-C4'-P energy: -12.466 tors. eta vs tors. theta energy: -15.812 Dist. restrs. and SS energy: 1.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -196.548514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.548514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.548514 (E_RNA) where: Base-Base interactions energy: -121.443 where: short stacking energy: -56.680 Base-Backbone interact. energy: -0.437 local terms energy: -74.668529 where: bonds (distance) C4'-P energy: -18.573 bonds (distance) P-C4' energy: -15.104 flat angles C4'-P-C4' energy: -17.421 flat angles P-C4'-P energy: -6.768 tors. eta vs tors. theta energy: -16.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -183.627200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.627200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.025867 (E_RNA) where: Base-Base interactions energy: -125.349 where: short stacking energy: -45.042 Base-Backbone interact. energy: -0.403 local terms energy: -59.274248 where: bonds (distance) C4'-P energy: -16.407 bonds (distance) P-C4' energy: -17.226 flat angles C4'-P-C4' energy: -10.708 flat angles P-C4'-P energy: -6.762 tors. eta vs tors. theta energy: -8.171 Dist. restrs. and SS energy: 1.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -153.256503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.256503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.256503 (E_RNA) where: Base-Base interactions energy: -92.336 where: short stacking energy: -49.353 Base-Backbone interact. energy: 1.057 local terms energy: -61.976952 where: bonds (distance) C4'-P energy: -13.282 bonds (distance) P-C4' energy: -11.852 flat angles C4'-P-C4' energy: -15.246 flat angles P-C4'-P energy: -8.225 tors. eta vs tors. theta energy: -13.372 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: 6, replica: 4 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -155.702804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.702804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.704557 (E_RNA) where: Base-Base interactions energy: -102.810 where: short stacking energy: -45.233 Base-Backbone interact. energy: -0.966 local terms energy: -51.928840 where: bonds (distance) C4'-P energy: -8.889 bonds (distance) P-C4' energy: -13.552 flat angles C4'-P-C4' energy: -13.318 flat angles P-C4'-P energy: -6.403 tors. eta vs tors. theta energy: -9.768 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -132.691799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.691799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.724729 (E_RNA) where: Base-Base interactions energy: -80.871 where: short stacking energy: -31.053 Base-Backbone interact. energy: -0.266 local terms energy: -51.587419 where: bonds (distance) C4'-P energy: -15.567 bonds (distance) P-C4' energy: -15.582 flat angles C4'-P-C4' energy: -13.052 flat angles P-C4'-P energy: -3.504 tors. eta vs tors. theta energy: -3.882 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: 7 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -132.775618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.775618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.775618 (E_RNA) where: Base-Base interactions energy: -94.170 where: short stacking energy: -38.721 Base-Backbone interact. energy: 1.202 local terms energy: -39.807476 where: bonds (distance) C4'-P energy: -8.926 bonds (distance) P-C4' energy: -7.769 flat angles C4'-P-C4' energy: -13.216 flat angles P-C4'-P energy: -6.048 tors. eta vs tors. theta energy: -3.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -134.969207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.969207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.969207 (E_RNA) where: Base-Base interactions energy: -69.580 where: short stacking energy: -34.377 Base-Backbone interact. energy: 0.830 local terms energy: -66.219547 where: bonds (distance) C4'-P energy: -16.982 bonds (distance) P-C4' energy: -15.264 flat angles C4'-P-C4' energy: -12.272 flat angles P-C4'-P energy: -10.209 tors. eta vs tors. theta energy: -11.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -133.233031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.233031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.445453 (E_RNA) where: Base-Base interactions energy: -82.039 where: short stacking energy: -39.603 Base-Backbone interact. energy: -0.258 local terms energy: -52.149241 where: bonds (distance) C4'-P energy: -13.341 bonds (distance) P-C4' energy: -8.430 flat angles C4'-P-C4' energy: -17.362 flat angles P-C4'-P energy: -6.590 tors. eta vs tors. theta energy: -6.426 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -233.249183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.249183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.020819 (E_RNA) where: Base-Base interactions energy: -167.517 where: short stacking energy: -62.103 Base-Backbone interact. energy: -0.386 local terms energy: -67.117547 where: bonds (distance) C4'-P energy: -16.192 bonds (distance) P-C4' energy: -16.251 flat angles C4'-P-C4' energy: -13.221 flat angles P-C4'-P energy: -5.975 tors. eta vs tors. theta energy: -15.479 Dist. restrs. and SS energy: 1.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -229.898255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.898255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.672330 (E_RNA) where: Base-Base interactions energy: -162.360 where: short stacking energy: -72.442 Base-Backbone interact. energy: 0.736 local terms energy: -71.049006 where: bonds (distance) C4'-P energy: -13.824 bonds (distance) P-C4' energy: -14.334 flat angles C4'-P-C4' energy: -15.816 flat angles P-C4'-P energy: -8.897 tors. eta vs tors. theta energy: -18.177 Dist. restrs. and SS energy: 2.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -210.384224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.384224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.437866 (E_RNA) where: Base-Base interactions energy: -147.443 where: short stacking energy: -59.966 Base-Backbone interact. energy: -0.177 local terms energy: -63.817728 where: bonds (distance) C4'-P energy: -14.390 bonds (distance) P-C4' energy: -14.437 flat angles C4'-P-C4' energy: -15.657 flat angles P-C4'-P energy: -6.234 tors. eta vs tors. theta energy: -13.101 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -194.950472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.950472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.974176 (E_RNA) where: Base-Base interactions energy: -123.275 where: short stacking energy: -55.742 Base-Backbone interact. energy: -0.337 local terms energy: -71.362319 where: bonds (distance) C4'-P energy: -13.673 bonds (distance) P-C4' energy: -17.199 flat angles C4'-P-C4' energy: -15.728 flat angles P-C4'-P energy: -10.888 tors. eta vs tors. theta energy: -13.874 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: 4 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -161.309115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.309115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.349767 (E_RNA) where: Base-Base interactions energy: -97.857 where: short stacking energy: -49.881 Base-Backbone interact. energy: -1.012 local terms energy: -62.480843 where: bonds (distance) C4'-P energy: -14.797 bonds (distance) P-C4' energy: -13.914 flat angles C4'-P-C4' energy: -17.287 flat angles P-C4'-P energy: -9.253 tors. eta vs tors. theta energy: -7.230 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: 6, replica: 9 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -155.631979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.631979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.737472 (E_RNA) where: Base-Base interactions energy: -87.852 where: short stacking energy: -47.136 Base-Backbone interact. energy: -0.031 local terms energy: -67.854577 where: bonds (distance) C4'-P energy: -13.500 bonds (distance) P-C4' energy: -17.036 flat angles C4'-P-C4' energy: -15.057 flat angles P-C4'-P energy: -12.299 tors. eta vs tors. theta energy: -9.963 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: 1 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -155.344278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.344278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.510485 (E_RNA) where: Base-Base interactions energy: -94.503 where: short stacking energy: -56.157 Base-Backbone interact. energy: -0.302 local terms energy: -60.705566 where: bonds (distance) C4'-P energy: -14.018 bonds (distance) P-C4' energy: -13.975 flat angles C4'-P-C4' energy: -17.765 flat angles P-C4'-P energy: -6.719 tors. eta vs tors. theta energy: -8.228 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: 7 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -148.431064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.431064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.536665 (E_RNA) where: Base-Base interactions energy: -92.830 where: short stacking energy: -42.431 Base-Backbone interact. energy: 0.505 local terms energy: -56.210850 where: bonds (distance) C4'-P energy: -13.956 bonds (distance) P-C4' energy: -12.130 flat angles C4'-P-C4' energy: -15.069 flat angles P-C4'-P energy: -5.925 tors. eta vs tors. theta energy: -9.130 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -155.720839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.720839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.894919 (E_RNA) where: Base-Base interactions energy: -94.021 where: short stacking energy: -40.871 Base-Backbone interact. energy: -0.135 local terms energy: -61.738391 where: bonds (distance) C4'-P energy: -13.356 bonds (distance) P-C4' energy: -15.825 flat angles C4'-P-C4' energy: -12.462 flat angles P-C4'-P energy: -7.196 tors. eta vs tors. theta energy: -12.898 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -122.316191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.316191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.374355 (E_RNA) where: Base-Base interactions energy: -73.120 where: short stacking energy: -29.899 Base-Backbone interact. energy: -0.332 local terms energy: -51.922362 where: bonds (distance) C4'-P energy: -10.910 bonds (distance) P-C4' energy: -13.140 flat angles C4'-P-C4' energy: -17.122 flat angles P-C4'-P energy: -9.328 tors. eta vs tors. theta energy: -1.423 Dist. restrs. and SS energy: 3.058 (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: 10 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -233.578579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.578579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.284901 (E_RNA) where: Base-Base interactions energy: -158.559 where: short stacking energy: -58.757 Base-Backbone interact. energy: -0.257 local terms energy: -76.468796 where: bonds (distance) C4'-P energy: -17.359 bonds (distance) P-C4' energy: -15.393 flat angles C4'-P-C4' energy: -16.992 flat angles P-C4'-P energy: -13.782 tors. eta vs tors. theta energy: -12.944 Dist. restrs. and SS energy: 1.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -219.982012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.982012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.140879 (E_RNA) where: Base-Base interactions energy: -154.114 where: short stacking energy: -63.579 Base-Backbone interact. energy: -0.311 local terms energy: -66.715885 where: bonds (distance) C4'-P energy: -14.975 bonds (distance) P-C4' energy: -15.539 flat angles C4'-P-C4' energy: -10.198 flat angles P-C4'-P energy: -10.513 tors. eta vs tors. theta energy: -15.491 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -231.029848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.029848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.257836 (E_RNA) where: Base-Base interactions energy: -163.743 where: short stacking energy: -64.605 Base-Backbone interact. energy: -0.276 local terms energy: -69.238777 where: bonds (distance) C4'-P energy: -13.312 bonds (distance) P-C4' energy: -13.993 flat angles C4'-P-C4' energy: -13.073 flat angles P-C4'-P energy: -10.344 tors. eta vs tors. theta energy: -18.517 Dist. restrs. and SS energy: 2.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -201.213393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.213393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.244605 (E_RNA) where: Base-Base interactions energy: -129.205 where: short stacking energy: -61.548 Base-Backbone interact. energy: -0.537 local terms energy: -71.503148 where: bonds (distance) C4'-P energy: -13.526 bonds (distance) P-C4' energy: -15.078 flat angles C4'-P-C4' energy: -17.525 flat angles P-C4'-P energy: -11.737 tors. eta vs tors. theta energy: -13.638 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -177.895491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.895491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.945243 (E_RNA) where: Base-Base interactions energy: -109.437 where: short stacking energy: -43.141 Base-Backbone interact. energy: -0.223 local terms energy: -68.284468 where: bonds (distance) C4'-P energy: -13.128 bonds (distance) P-C4' energy: -16.585 flat angles C4'-P-C4' energy: -12.946 flat angles P-C4'-P energy: -13.201 tors. eta vs tors. theta energy: -12.424 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: 1 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -153.981141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.981141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.981141 (E_RNA) where: Base-Base interactions energy: -89.348 where: short stacking energy: -41.725 Base-Backbone interact. energy: -1.600 local terms energy: -63.032927 where: bonds (distance) C4'-P energy: -16.730 bonds (distance) P-C4' energy: -13.462 flat angles C4'-P-C4' energy: -12.304 flat angles P-C4'-P energy: -10.398 tors. eta vs tors. theta energy: -10.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -138.288555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.288555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.288555 (E_RNA) where: Base-Base interactions energy: -84.694 where: short stacking energy: -49.683 Base-Backbone interact. energy: -0.249 local terms energy: -53.345167 where: bonds (distance) C4'-P energy: -13.173 bonds (distance) P-C4' energy: -9.864 flat angles C4'-P-C4' energy: -14.780 flat angles P-C4'-P energy: -5.926 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: 5 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -138.499451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.499451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.499451 (E_RNA) where: Base-Base interactions energy: -85.222 where: short stacking energy: -46.018 Base-Backbone interact. energy: -0.398 local terms energy: -52.879172 where: bonds (distance) C4'-P energy: -9.064 bonds (distance) P-C4' energy: -15.092 flat angles C4'-P-C4' energy: -6.481 flat angles P-C4'-P energy: -10.021 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: 9, replica: 7 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -132.762813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.762813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.769189 (E_RNA) where: Base-Base interactions energy: -73.301 where: short stacking energy: -30.336 Base-Backbone interact. energy: -0.046 local terms energy: -59.421588 where: bonds (distance) C4'-P energy: -13.584 bonds (distance) P-C4' energy: -15.812 flat angles C4'-P-C4' energy: -14.616 flat angles P-C4'-P energy: -10.222 tors. eta vs tors. theta energy: -5.188 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -129.770027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.770027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.995581 (E_RNA) where: Base-Base interactions energy: -73.129 where: short stacking energy: -30.572 Base-Backbone interact. energy: -0.391 local terms energy: -56.475870 where: bonds (distance) C4'-P energy: -10.217 bonds (distance) P-C4' energy: -10.712 flat angles C4'-P-C4' energy: -15.641 flat angles P-C4'-P energy: -13.299 tors. eta vs tors. theta energy: -6.607 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: 2 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -223.091976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.091976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.667121 (E_RNA) where: Base-Base interactions energy: -160.479 where: short stacking energy: -56.018 Base-Backbone interact. energy: -0.142 local terms energy: -64.045633 where: bonds (distance) C4'-P energy: -17.189 bonds (distance) P-C4' energy: -17.093 flat angles C4'-P-C4' energy: -12.307 flat angles P-C4'-P energy: -5.558 tors. eta vs tors. theta energy: -11.898 Dist. restrs. and SS energy: 1.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -228.028026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.028026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.532946 (E_RNA) where: Base-Base interactions energy: -157.404 where: short stacking energy: -68.057 Base-Backbone interact. energy: -0.164 local terms energy: -71.965445 where: bonds (distance) C4'-P energy: -16.255 bonds (distance) P-C4' energy: -14.194 flat angles C4'-P-C4' energy: -14.092 flat angles P-C4'-P energy: -12.371 tors. eta vs tors. theta energy: -15.053 Dist. restrs. and SS energy: 1.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -222.784596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.784596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.957322 (E_RNA) where: Base-Base interactions energy: -153.977 where: short stacking energy: -57.424 Base-Backbone interact. energy: -0.429 local terms energy: -69.550531 where: bonds (distance) C4'-P energy: -13.986 bonds (distance) P-C4' energy: -18.393 flat angles C4'-P-C4' energy: -15.262 flat angles P-C4'-P energy: -8.532 tors. eta vs tors. theta energy: -13.378 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -190.468890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.468890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.059706 (E_RNA) where: Base-Base interactions energy: -131.560 where: short stacking energy: -43.870 Base-Backbone interact. energy: -0.116 local terms energy: -59.383602 where: bonds (distance) C4'-P energy: -16.742 bonds (distance) P-C4' energy: -16.739 flat angles C4'-P-C4' energy: -9.920 flat angles P-C4'-P energy: -5.297 tors. eta vs tors. theta energy: -10.686 Dist. restrs. and SS energy: 0.591 (S_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: 68 Temperature: 1.100000 Total energy: -169.128993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.128993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.142597 (E_RNA) where: Base-Base interactions energy: -109.176 where: short stacking energy: -54.071 Base-Backbone interact. energy: -0.900 local terms energy: -59.066824 where: bonds (distance) C4'-P energy: -12.751 bonds (distance) P-C4' energy: -11.757 flat angles C4'-P-C4' energy: -16.431 flat angles P-C4'-P energy: -6.149 tors. eta vs tors. theta energy: -11.978 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: 4 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -163.959765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.959765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.106837 (E_RNA) where: Base-Base interactions energy: -101.260 where: short stacking energy: -40.210 Base-Backbone interact. energy: -0.423 local terms energy: -62.423930 where: bonds (distance) C4'-P energy: -17.401 bonds (distance) P-C4' energy: -13.525 flat angles C4'-P-C4' energy: -9.409 flat angles P-C4'-P energy: -10.729 tors. eta vs tors. theta energy: -11.360 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -134.283774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.283774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.302685 (E_RNA) where: Base-Base interactions energy: -80.851 where: short stacking energy: -38.894 Base-Backbone interact. energy: 2.152 local terms energy: -55.603371 where: bonds (distance) C4'-P energy: -8.089 bonds (distance) P-C4' energy: -17.423 flat angles C4'-P-C4' energy: -15.735 flat angles P-C4'-P energy: -4.843 tors. eta vs tors. theta energy: -9.513 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: 5 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -141.400345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.400345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.400345 (E_RNA) where: Base-Base interactions energy: -78.524 where: short stacking energy: -40.853 Base-Backbone interact. energy: -0.126 local terms energy: -62.749724 where: bonds (distance) C4'-P energy: -12.173 bonds (distance) P-C4' energy: -17.055 flat angles C4'-P-C4' energy: -13.688 flat angles P-C4'-P energy: -11.172 tors. eta vs tors. theta energy: -8.662 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: 9, replica: 3 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -150.750203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.750203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.753193 (E_RNA) where: Base-Base interactions energy: -89.914 where: short stacking energy: -44.908 Base-Backbone interact. energy: -0.017 local terms energy: -60.822004 where: bonds (distance) C4'-P energy: -9.838 bonds (distance) P-C4' energy: -13.435 flat angles C4'-P-C4' energy: -16.460 flat angles P-C4'-P energy: -6.414 tors. eta vs tors. theta energy: -14.675 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: 7 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -131.892109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.892109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.933558 (E_RNA) where: Base-Base interactions energy: -77.595 where: short stacking energy: -36.943 Base-Backbone interact. energy: -0.622 local terms energy: -53.716122 where: bonds (distance) C4'-P energy: -14.367 bonds (distance) P-C4' energy: -10.893 flat angles C4'-P-C4' energy: -9.575 flat angles P-C4'-P energy: -8.201 tors. eta vs tors. theta energy: -10.682 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: 2 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -220.849823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.849823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.759317 (E_RNA) where: Base-Base interactions energy: -152.667 where: short stacking energy: -60.423 Base-Backbone interact. energy: -0.223 local terms energy: -69.869848 where: bonds (distance) C4'-P energy: -12.326 bonds (distance) P-C4' energy: -17.947 flat angles C4'-P-C4' energy: -14.648 flat angles P-C4'-P energy: -7.568 tors. eta vs tors. theta energy: -17.382 Dist. restrs. and SS energy: 1.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -232.334182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.334182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.214575 (E_RNA) where: Base-Base interactions energy: -170.130 where: short stacking energy: -61.988 Base-Backbone interact. energy: 0.604 local terms energy: -64.688054 where: bonds (distance) C4'-P energy: -10.269 bonds (distance) P-C4' energy: -13.965 flat angles C4'-P-C4' energy: -12.348 flat angles P-C4'-P energy: -13.037 tors. eta vs tors. theta energy: -15.069 Dist. restrs. and SS energy: 1.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -210.062767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.062767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.584668 (E_RNA) where: Base-Base interactions energy: -139.945 where: short stacking energy: -55.642 Base-Backbone interact. energy: -0.741 local terms energy: -70.898875 where: bonds (distance) C4'-P energy: -14.035 bonds (distance) P-C4' energy: -18.470 flat angles C4'-P-C4' energy: -18.261 flat angles P-C4'-P energy: -8.994 tors. eta vs tors. theta energy: -11.139 Dist. restrs. and SS energy: 1.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -185.483040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.483040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.573324 (E_RNA) where: Base-Base interactions energy: -119.026 where: short stacking energy: -63.871 Base-Backbone interact. energy: -0.527 local terms energy: -66.020520 where: bonds (distance) C4'-P energy: -14.961 bonds (distance) P-C4' energy: -13.469 flat angles C4'-P-C4' energy: -13.569 flat angles P-C4'-P energy: -8.623 tors. eta vs tors. theta energy: -15.398 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -187.901286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.901286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.983058 (E_RNA) where: Base-Base interactions energy: -123.339 where: short stacking energy: -51.010 Base-Backbone interact. energy: -0.053 local terms energy: -64.591276 where: bonds (distance) C4'-P energy: -15.724 bonds (distance) P-C4' energy: -11.707 flat angles C4'-P-C4' energy: -12.007 flat angles P-C4'-P energy: -13.403 tors. eta vs tors. theta energy: -11.751 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -152.799262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.799262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.600042 (E_RNA) where: Base-Base interactions energy: -88.403 where: short stacking energy: -47.968 Base-Backbone interact. energy: -0.058 local terms energy: -67.139610 where: bonds (distance) C4'-P energy: -17.616 bonds (distance) P-C4' energy: -14.831 flat angles C4'-P-C4' energy: -14.721 flat angles P-C4'-P energy: -5.821 tors. eta vs tors. theta energy: -14.150 Dist. restrs. and SS energy: 2.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -157.802407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.802407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.207806 (E_RNA) where: Base-Base interactions energy: -96.683 where: short stacking energy: -47.899 Base-Backbone interact. energy: -0.485 local terms energy: -62.039701 where: bonds (distance) C4'-P energy: -13.145 bonds (distance) P-C4' energy: -11.451 flat angles C4'-P-C4' energy: -13.691 flat angles P-C4'-P energy: -13.772 tors. eta vs tors. theta energy: -9.982 Dist. restrs. and SS energy: 1.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -136.293633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.293633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.311271 (E_RNA) where: Base-Base interactions energy: -82.271 where: short stacking energy: -29.841 Base-Backbone interact. energy: 0.295 local terms energy: -54.334916 where: bonds (distance) C4'-P energy: -15.306 bonds (distance) P-C4' energy: -12.592 flat angles C4'-P-C4' energy: -13.974 flat angles P-C4'-P energy: -9.769 tors. eta vs tors. theta energy: -2.695 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: 5 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -145.645193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.645193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.645193 (E_RNA) where: Base-Base interactions energy: -81.775 where: short stacking energy: -41.800 Base-Backbone interact. energy: -0.072 local terms energy: -63.798975 where: bonds (distance) C4'-P energy: -14.491 bonds (distance) P-C4' energy: -16.791 flat angles C4'-P-C4' energy: -14.023 flat angles P-C4'-P energy: -6.973 tors. eta vs tors. theta energy: -11.521 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -136.214321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.214321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.265288 (E_RNA) where: Base-Base interactions energy: -73.655 where: short stacking energy: -37.317 Base-Backbone interact. energy: -0.008 local terms energy: -62.602951 where: bonds (distance) C4'-P energy: -16.448 bonds (distance) P-C4' energy: -13.680 flat angles C4'-P-C4' energy: -15.667 flat angles P-C4'-P energy: -10.894 tors. eta vs tors. theta energy: -5.913 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: 6 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -232.264842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.264842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.011331 (E_RNA) where: Base-Base interactions energy: -152.814 where: short stacking energy: -62.711 Base-Backbone interact. energy: 0.018 local terms energy: -81.216257 where: bonds (distance) C4'-P energy: -18.742 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -16.010 flat angles P-C4'-P energy: -11.711 tors. eta vs tors. theta energy: -16.349 Dist. restrs. and SS energy: 1.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -226.189279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.189279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.207200 (E_RNA) where: Base-Base interactions energy: -147.813 where: short stacking energy: -61.011 Base-Backbone interact. energy: -0.648 local terms energy: -79.746230 where: bonds (distance) C4'-P energy: -17.997 bonds (distance) P-C4' energy: -15.326 flat angles C4'-P-C4' energy: -15.695 flat angles P-C4'-P energy: -11.230 tors. eta vs tors. theta energy: -19.499 Dist. restrs. and SS energy: 2.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -173.190323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.190323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.190323 (E_RNA) where: Base-Base interactions energy: -108.029 where: short stacking energy: -35.558 Base-Backbone interact. energy: -0.002 local terms energy: -65.159075 where: bonds (distance) C4'-P energy: -14.144 bonds (distance) P-C4' energy: -18.422 flat angles C4'-P-C4' energy: -16.496 flat angles P-C4'-P energy: -9.846 tors. eta vs tors. theta energy: -6.251 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: 10 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -220.645212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.645212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.830182 (E_RNA) where: Base-Base interactions energy: -152.613 where: short stacking energy: -64.706 Base-Backbone interact. energy: -0.199 local terms energy: -69.018091 where: bonds (distance) C4'-P energy: -10.363 bonds (distance) P-C4' energy: -14.530 flat angles C4'-P-C4' energy: -15.485 flat angles P-C4'-P energy: -13.682 tors. eta vs tors. theta energy: -14.958 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -214.176967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.176967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.753772 (E_RNA) where: Base-Base interactions energy: -153.813 where: short stacking energy: -65.043 Base-Backbone interact. energy: -0.471 local terms energy: -61.469765 where: bonds (distance) C4'-P energy: -16.060 bonds (distance) P-C4' energy: -15.712 flat angles C4'-P-C4' energy: -10.582 flat angles P-C4'-P energy: -3.124 tors. eta vs tors. theta energy: -15.991 Dist. restrs. and SS energy: 1.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -155.034638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.034638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.034638 (E_RNA) where: Base-Base interactions energy: -90.241 where: short stacking energy: -49.967 Base-Backbone interact. energy: -0.149 local terms energy: -64.643847 where: bonds (distance) C4'-P energy: -11.935 bonds (distance) P-C4' energy: -14.141 flat angles C4'-P-C4' energy: -16.872 flat angles P-C4'-P energy: -9.799 tors. eta vs tors. theta energy: -11.896 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: 7, replica: 3 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -158.971874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.971874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.975193 (E_RNA) where: Base-Base interactions energy: -98.836 where: short stacking energy: -36.374 Base-Backbone interact. energy: -0.157 local terms energy: -59.982020 where: bonds (distance) C4'-P energy: -13.116 bonds (distance) P-C4' energy: -15.819 flat angles C4'-P-C4' energy: -12.601 flat angles P-C4'-P energy: -11.012 tors. eta vs tors. theta energy: -7.434 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: 70 Temperature: 1.250000 Total energy: -157.050368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.050368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.235695 (E_RNA) where: Base-Base interactions energy: -101.810 where: short stacking energy: -44.019 Base-Backbone interact. energy: -0.151 local terms energy: -56.274477 where: bonds (distance) C4'-P energy: -14.010 bonds (distance) P-C4' energy: -13.686 flat angles C4'-P-C4' energy: -12.222 flat angles P-C4'-P energy: -5.187 tors. eta vs tors. theta energy: -11.169 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -167.896094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.896094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.924249 (E_RNA) where: Base-Base interactions energy: -103.601 where: short stacking energy: -47.401 Base-Backbone interact. energy: -0.309 local terms energy: -64.014050 where: bonds (distance) C4'-P energy: -13.025 bonds (distance) P-C4' energy: -16.501 flat angles C4'-P-C4' energy: -13.158 flat angles P-C4'-P energy: -11.049 tors. eta vs tors. theta energy: -10.281 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: 70 Temperature: 1.350000 Total energy: -130.671976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.671976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.092833 (E_RNA) where: Base-Base interactions energy: -86.763 where: short stacking energy: -36.437 Base-Backbone interact. energy: -0.324 local terms energy: -44.005650 where: bonds (distance) C4'-P energy: -9.217 bonds (distance) P-C4' energy: -13.027 flat angles C4'-P-C4' energy: -7.366 flat angles P-C4'-P energy: -6.614 tors. eta vs tors. theta energy: -7.782 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -238.529107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.529107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.022241 (E_RNA) where: Base-Base interactions energy: -164.995 where: short stacking energy: -65.303 Base-Backbone interact. energy: -0.209 local terms energy: -74.818642 where: bonds (distance) C4'-P energy: -16.523 bonds (distance) P-C4' energy: -18.210 flat angles C4'-P-C4' energy: -13.221 flat angles P-C4'-P energy: -8.513 tors. eta vs tors. theta energy: -18.351 Dist. restrs. and SS energy: 1.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -216.220605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.220605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.383145 (E_RNA) where: Base-Base interactions energy: -148.839 where: short stacking energy: -59.064 Base-Backbone interact. energy: -0.338 local terms energy: -68.206048 where: bonds (distance) C4'-P energy: -11.841 bonds (distance) P-C4' energy: -17.191 flat angles C4'-P-C4' energy: -17.117 flat angles P-C4'-P energy: -5.461 tors. eta vs tors. theta energy: -16.597 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -184.090036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.090036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.090036 (E_RNA) where: Base-Base interactions energy: -115.045 where: short stacking energy: -53.611 Base-Backbone interact. energy: -0.025 local terms energy: -69.020769 where: bonds (distance) C4'-P energy: -16.477 bonds (distance) P-C4' energy: -11.118 flat angles C4'-P-C4' energy: -17.058 flat angles P-C4'-P energy: -11.946 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: 4, replica: 8 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -219.158226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.158226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.167847 (E_RNA) where: Base-Base interactions energy: -144.745 where: short stacking energy: -59.149 Base-Backbone interact. energy: -0.855 local terms energy: -73.568061 where: bonds (distance) C4'-P energy: -18.225 bonds (distance) P-C4' energy: -16.156 flat angles C4'-P-C4' energy: -16.649 flat angles P-C4'-P energy: -6.600 tors. eta vs tors. theta energy: -15.939 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -213.715092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.715092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.314664 (E_RNA) where: Base-Base interactions energy: -147.146 where: short stacking energy: -58.531 Base-Backbone interact. energy: -0.845 local terms energy: -67.324377 where: bonds (distance) C4'-P energy: -12.582 bonds (distance) P-C4' energy: -18.966 flat angles C4'-P-C4' energy: -15.760 flat angles P-C4'-P energy: -8.221 tors. eta vs tors. theta energy: -11.794 Dist. restrs. and SS energy: 1.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -158.245986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.245986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.352343 (E_RNA) where: Base-Base interactions energy: -93.778 where: short stacking energy: -44.249 Base-Backbone interact. energy: -0.885 local terms energy: -63.689624 where: bonds (distance) C4'-P energy: -15.070 bonds (distance) P-C4' energy: -16.862 flat angles C4'-P-C4' energy: -10.808 flat angles P-C4'-P energy: -10.512 tors. eta vs tors. theta energy: -10.437 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: 3 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -163.284736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.284736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.373205 (E_RNA) where: Base-Base interactions energy: -95.241 where: short stacking energy: -50.391 Base-Backbone interact. energy: -0.097 local terms energy: -68.035221 where: bonds (distance) C4'-P energy: -13.682 bonds (distance) P-C4' energy: -16.369 flat angles C4'-P-C4' energy: -15.990 flat angles P-C4'-P energy: -9.182 tors. eta vs tors. theta energy: -12.813 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: 7 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -135.846005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.846005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.847375 (E_RNA) where: Base-Base interactions energy: -75.916 where: short stacking energy: -38.613 Base-Backbone interact. energy: -0.995 local terms energy: -58.936424 where: bonds (distance) C4'-P energy: -9.766 bonds (distance) P-C4' energy: -16.542 flat angles C4'-P-C4' energy: -14.350 flat angles P-C4'-P energy: -9.791 tors. eta vs tors. theta energy: -8.487 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: 71 Temperature: 1.300000 Total energy: -140.680272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.680272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.073171 (E_RNA) where: Base-Base interactions energy: -85.685 where: short stacking energy: -45.034 Base-Backbone interact. energy: 0.084 local terms energy: -56.471697 where: bonds (distance) C4'-P energy: -15.377 bonds (distance) P-C4' energy: -14.073 flat angles C4'-P-C4' energy: -7.421 flat angles P-C4'-P energy: -8.121 tors. eta vs tors. theta energy: -11.479 Dist. restrs. and SS energy: 1.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -111.866028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.866028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.866028 (E_RNA) where: Base-Base interactions energy: -63.802 where: short stacking energy: -28.888 Base-Backbone interact. energy: -0.352 local terms energy: -47.711934 where: bonds (distance) C4'-P energy: -11.445 bonds (distance) P-C4' energy: -17.352 flat angles C4'-P-C4' energy: -9.709 flat angles P-C4'-P energy: -6.072 tors. eta vs tors. theta energy: -3.135 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -228.089377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.089377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.571526 (E_RNA) where: Base-Base interactions energy: -157.269 where: short stacking energy: -60.726 Base-Backbone interact. energy: -0.252 local terms energy: -72.050217 where: bonds (distance) C4'-P energy: -17.093 bonds (distance) P-C4' energy: -16.153 flat angles C4'-P-C4' energy: -16.169 flat angles P-C4'-P energy: -8.848 tors. eta vs tors. theta energy: -13.788 Dist. restrs. and SS energy: 1.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -218.821255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.821255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.895749 (E_RNA) where: Base-Base interactions energy: -151.446 where: short stacking energy: -57.503 Base-Backbone interact. energy: -0.080 local terms energy: -69.369804 where: bonds (distance) C4'-P energy: -12.280 bonds (distance) P-C4' energy: -16.374 flat angles C4'-P-C4' energy: -14.297 flat angles P-C4'-P energy: -11.491 tors. eta vs tors. theta energy: -14.927 Dist. restrs. and SS energy: 2.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -207.775908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.775908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.775908 (E_RNA) where: Base-Base interactions energy: -134.742 where: short stacking energy: -57.101 Base-Backbone interact. energy: -0.858 local terms energy: -72.175360 where: bonds (distance) C4'-P energy: -13.911 bonds (distance) P-C4' energy: -15.729 flat angles C4'-P-C4' energy: -16.969 flat angles P-C4'-P energy: -11.341 tors. eta vs tors. theta energy: -14.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -190.338138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.338138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.385342 (E_RNA) where: Base-Base interactions energy: -129.132 where: short stacking energy: -55.311 Base-Backbone interact. energy: 0.154 local terms energy: -61.407772 where: bonds (distance) C4'-P energy: -13.037 bonds (distance) P-C4' energy: -13.720 flat angles C4'-P-C4' energy: -17.596 flat angles P-C4'-P energy: -6.327 tors. eta vs tors. theta energy: -10.728 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -204.220595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.220595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.594785 (E_RNA) where: Base-Base interactions energy: -146.117 where: short stacking energy: -56.138 Base-Backbone interact. energy: -0.272 local terms energy: -59.206671 where: bonds (distance) C4'-P energy: -13.514 bonds (distance) P-C4' energy: -15.070 flat angles C4'-P-C4' energy: -9.980 flat angles P-C4'-P energy: -6.651 tors. eta vs tors. theta energy: -13.993 Dist. restrs. and SS energy: 1.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -158.508904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.508904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.508904 (E_RNA) where: Base-Base interactions energy: -88.050 where: short stacking energy: -47.941 Base-Backbone interact. energy: -0.106 local terms energy: -70.352998 where: bonds (distance) C4'-P energy: -13.281 bonds (distance) P-C4' energy: -16.894 flat angles C4'-P-C4' energy: -13.728 flat angles P-C4'-P energy: -12.604 tors. eta vs tors. theta energy: -13.846 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: 7 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -131.600242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.600242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.881382 (E_RNA) where: Base-Base interactions energy: -69.674 where: short stacking energy: -40.027 Base-Backbone interact. energy: 0.483 local terms energy: -62.690288 where: bonds (distance) C4'-P energy: -15.563 bonds (distance) P-C4' energy: -19.141 flat angles C4'-P-C4' energy: -9.524 flat angles P-C4'-P energy: -12.300 tors. eta vs tors. theta energy: -6.162 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: 3 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -159.562537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.562537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.593304 (E_RNA) where: Base-Base interactions energy: -89.821 where: short stacking energy: -44.423 Base-Backbone interact. energy: -0.196 local terms energy: -69.576382 where: bonds (distance) C4'-P energy: -15.737 bonds (distance) P-C4' energy: -16.889 flat angles C4'-P-C4' energy: -13.739 flat angles P-C4'-P energy: -12.980 tors. eta vs tors. theta energy: -10.231 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -130.985998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.985998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.985998 (E_RNA) where: Base-Base interactions energy: -73.984 where: short stacking energy: -30.511 Base-Backbone interact. energy: -0.104 local terms energy: -56.898270 where: bonds (distance) C4'-P energy: -14.714 bonds (distance) P-C4' energy: -15.849 flat angles C4'-P-C4' energy: -16.290 flat angles P-C4'-P energy: -4.099 tors. eta vs tors. theta energy: -5.946 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: 10, replica: 4 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -132.635640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.635640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.038269 (E_RNA) where: Base-Base interactions energy: -76.766 where: short stacking energy: -40.527 Base-Backbone interact. energy: -0.077 local terms energy: -57.195583 where: bonds (distance) C4'-P energy: -12.369 bonds (distance) P-C4' energy: -15.094 flat angles C4'-P-C4' energy: -14.757 flat angles P-C4'-P energy: -6.537 tors. eta vs tors. theta energy: -8.438 Dist. restrs. and SS energy: 1.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -238.031483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.031483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.795729 (E_RNA) where: Base-Base interactions energy: -170.147 where: short stacking energy: -63.098 Base-Backbone interact. energy: 0.049 local terms energy: -69.697906 where: bonds (distance) C4'-P energy: -14.543 bonds (distance) P-C4' energy: -14.713 flat angles C4'-P-C4' energy: -16.459 flat angles P-C4'-P energy: -7.590 tors. eta vs tors. theta energy: -16.394 Dist. restrs. and SS energy: 1.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -222.989745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.989745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.130329 (E_RNA) where: Base-Base interactions energy: -149.503 where: short stacking energy: -58.761 Base-Backbone interact. energy: -0.216 local terms energy: -75.412101 where: bonds (distance) C4'-P energy: -16.851 bonds (distance) P-C4' energy: -19.359 flat angles C4'-P-C4' energy: -17.165 flat angles P-C4'-P energy: -6.028 tors. eta vs tors. theta energy: -16.009 Dist. restrs. and SS energy: 2.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -192.192595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.192595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.783265 (E_RNA) where: Base-Base interactions energy: -124.612 where: short stacking energy: -56.103 Base-Backbone interact. energy: -0.676 local terms energy: -68.495505 where: bonds (distance) C4'-P energy: -14.900 bonds (distance) P-C4' energy: -18.365 flat angles C4'-P-C4' energy: -13.035 flat angles P-C4'-P energy: -11.001 tors. eta vs tors. theta energy: -11.195 Dist. restrs. and SS energy: 1.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -216.233467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.233467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.511662 (E_RNA) where: Base-Base interactions energy: -151.606 where: short stacking energy: -60.438 Base-Backbone interact. energy: -0.328 local terms energy: -65.577243 where: bonds (distance) C4'-P energy: -14.061 bonds (distance) P-C4' energy: -16.283 flat angles C4'-P-C4' energy: -15.263 flat angles P-C4'-P energy: -5.555 tors. eta vs tors. theta energy: -14.416 Dist. restrs. and SS energy: 1.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -165.041265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.041265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.098548 (E_RNA) where: Base-Base interactions energy: -100.905 where: short stacking energy: -58.806 Base-Backbone interact. energy: -0.088 local terms energy: -64.105027 where: bonds (distance) C4'-P energy: -18.621 bonds (distance) P-C4' energy: -13.528 flat angles C4'-P-C4' energy: -12.001 flat angles P-C4'-P energy: -6.629 tors. eta vs tors. theta energy: -13.325 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: 9 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -157.667770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.667770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.667770 (E_RNA) where: Base-Base interactions energy: -96.965 where: short stacking energy: -46.644 Base-Backbone interact. energy: -1.186 local terms energy: -59.516749 where: bonds (distance) C4'-P energy: -14.578 bonds (distance) P-C4' energy: -13.468 flat angles C4'-P-C4' energy: -12.425 flat angles P-C4'-P energy: -8.019 tors. eta vs tors. theta energy: -11.027 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -145.160323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.160323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.414048 (E_RNA) where: Base-Base interactions energy: -95.095 where: short stacking energy: -46.796 Base-Backbone interact. energy: -0.008 local terms energy: -50.310851 where: bonds (distance) C4'-P energy: -6.024 bonds (distance) P-C4' energy: -10.739 flat angles C4'-P-C4' energy: -13.440 flat angles P-C4'-P energy: -8.295 tors. eta vs tors. theta energy: -11.814 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: 8, replica: 5 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -131.427730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.427730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.440970 (E_RNA) where: Base-Base interactions energy: -77.377 where: short stacking energy: -37.950 Base-Backbone interact. energy: -0.145 local terms energy: -53.918167 where: bonds (distance) C4'-P energy: -12.792 bonds (distance) P-C4' energy: -11.789 flat angles C4'-P-C4' energy: -12.285 flat angles P-C4'-P energy: -7.346 tors. eta vs tors. theta energy: -9.707 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: 3 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -138.700402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.700402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.734166 (E_RNA) where: Base-Base interactions energy: -78.971 where: short stacking energy: -35.036 Base-Backbone interact. energy: -0.900 local terms energy: -58.864003 where: bonds (distance) C4'-P energy: -17.475 bonds (distance) P-C4' energy: -17.747 flat angles C4'-P-C4' energy: -13.211 flat angles P-C4'-P energy: -2.022 tors. eta vs tors. theta energy: -8.410 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: 4 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -142.756810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.756810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.918011 (E_RNA) where: Base-Base interactions energy: -79.115 where: short stacking energy: -42.568 Base-Backbone interact. energy: -0.406 local terms energy: -63.397577 where: bonds (distance) C4'-P energy: -7.033 bonds (distance) P-C4' energy: -15.920 flat angles C4'-P-C4' energy: -15.390 flat angles P-C4'-P energy: -7.625 tors. eta vs tors. theta energy: -17.429 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: 1, replica: 6 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -236.070485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.070485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.542296 (E_RNA) where: Base-Base interactions energy: -158.077 where: short stacking energy: -68.711 Base-Backbone interact. energy: -0.291 local terms energy: -79.174209 where: bonds (distance) C4'-P energy: -14.834 bonds (distance) P-C4' energy: -16.883 flat angles C4'-P-C4' energy: -17.746 flat angles P-C4'-P energy: -11.504 tors. eta vs tors. theta energy: -18.207 Dist. restrs. and SS energy: 1.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -237.457202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.457202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.604425 (E_RNA) where: Base-Base interactions energy: -166.046 where: short stacking energy: -66.378 Base-Backbone interact. energy: 2.988 local terms energy: -76.546974 where: bonds (distance) C4'-P energy: -18.502 bonds (distance) P-C4' energy: -16.963 flat angles C4'-P-C4' energy: -14.534 flat angles P-C4'-P energy: -7.874 tors. eta vs tors. theta energy: -18.674 Dist. restrs. and SS energy: 2.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -218.549564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.549564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.303527 (E_RNA) where: Base-Base interactions energy: -153.927 where: short stacking energy: -61.595 Base-Backbone interact. energy: -0.856 local terms energy: -65.520475 where: bonds (distance) C4'-P energy: -15.200 bonds (distance) P-C4' energy: -11.940 flat angles C4'-P-C4' energy: -15.839 flat angles P-C4'-P energy: -6.892 tors. eta vs tors. theta energy: -15.649 Dist. restrs. and SS energy: 1.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -204.939136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.939136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.716184 (E_RNA) where: Base-Base interactions energy: -147.720 where: short stacking energy: -62.329 Base-Backbone interact. energy: -0.813 local terms energy: -58.183397 where: bonds (distance) C4'-P energy: -13.340 bonds (distance) P-C4' energy: -14.482 flat angles C4'-P-C4' energy: -16.683 flat angles P-C4'-P energy: -4.021 tors. eta vs tors. theta energy: -9.658 Dist. restrs. and SS energy: 1.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -166.775542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.775542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.775542 (E_RNA) where: Base-Base interactions energy: -103.468 where: short stacking energy: -39.699 Base-Backbone interact. energy: 2.293 local terms energy: -65.600342 where: bonds (distance) C4'-P energy: -15.724 bonds (distance) P-C4' energy: -16.879 flat angles C4'-P-C4' energy: -14.957 flat angles P-C4'-P energy: -11.720 tors. eta vs tors. theta energy: -6.320 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: 6, replica: 1 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -154.306248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.306248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.326680 (E_RNA) where: Base-Base interactions energy: -84.766 where: short stacking energy: -40.590 Base-Backbone interact. energy: -1.728 local terms energy: -67.833115 where: bonds (distance) C4'-P energy: -17.612 bonds (distance) P-C4' energy: -16.614 flat angles C4'-P-C4' energy: -12.212 flat angles P-C4'-P energy: -8.367 tors. eta vs tors. theta energy: -13.028 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -146.858392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.858392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.858392 (E_RNA) where: Base-Base interactions energy: -93.302 where: short stacking energy: -39.166 Base-Backbone interact. energy: -0.166 local terms energy: -53.390604 where: bonds (distance) C4'-P energy: -8.992 bonds (distance) P-C4' energy: -17.738 flat angles C4'-P-C4' energy: -18.335 flat angles P-C4'-P energy: -7.146 tors. eta vs tors. theta energy: -1.180 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: 8, replica: 7 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -135.286898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.286898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.486134 (E_RNA) where: Base-Base interactions energy: -78.886 where: short stacking energy: -41.720 Base-Backbone interact. energy: -0.286 local terms energy: -56.314420 where: bonds (distance) C4'-P energy: -11.824 bonds (distance) P-C4' energy: -16.194 flat angles C4'-P-C4' energy: -14.904 flat angles P-C4'-P energy: -3.824 tors. eta vs tors. theta energy: -9.567 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: 4 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -133.462218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.462218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.489505 (E_RNA) where: Base-Base interactions energy: -74.072 where: short stacking energy: -37.571 Base-Backbone interact. energy: 0.153 local terms energy: -59.570633 where: bonds (distance) C4'-P energy: -17.211 bonds (distance) P-C4' energy: -17.245 flat angles C4'-P-C4' energy: -8.519 flat angles P-C4'-P energy: -9.574 tors. eta vs tors. theta energy: -7.022 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -123.916932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.916932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.995268 (E_RNA) where: Base-Base interactions energy: -76.837 where: short stacking energy: -30.819 Base-Backbone interact. energy: 0.853 local terms energy: -48.011637 where: bonds (distance) C4'-P energy: -14.602 bonds (distance) P-C4' energy: -16.072 flat angles C4'-P-C4' energy: -12.685 flat angles P-C4'-P energy: -1.908 tors. eta vs tors. theta energy: -2.745 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: 6 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -236.891655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.891655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.546995 (E_RNA) where: Base-Base interactions energy: -166.640 where: short stacking energy: -65.701 Base-Backbone interact. energy: -0.469 local terms energy: -71.437494 where: bonds (distance) C4'-P energy: -14.869 bonds (distance) P-C4' energy: -15.321 flat angles C4'-P-C4' energy: -14.785 flat angles P-C4'-P energy: -10.381 tors. eta vs tors. theta energy: -16.082 Dist. restrs. and SS energy: 1.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -220.533877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.533877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.216831 (E_RNA) where: Base-Base interactions energy: -148.382 where: short stacking energy: -59.385 Base-Backbone interact. energy: -0.269 local terms energy: -73.565903 where: bonds (distance) C4'-P energy: -11.720 bonds (distance) P-C4' energy: -16.029 flat angles C4'-P-C4' energy: -16.726 flat angles P-C4'-P energy: -11.194 tors. eta vs tors. theta energy: -17.897 Dist. restrs. and SS energy: 1.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -226.280150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.280150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.083895 (E_RNA) where: Base-Base interactions energy: -160.072 where: short stacking energy: -61.427 Base-Backbone interact. energy: -0.250 local terms energy: -67.762269 where: bonds (distance) C4'-P energy: -13.937 bonds (distance) P-C4' energy: -14.190 flat angles C4'-P-C4' energy: -14.964 flat angles P-C4'-P energy: -11.126 tors. eta vs tors. theta energy: -13.546 Dist. restrs. and SS energy: 1.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -218.072472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.072472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.577617 (E_RNA) where: Base-Base interactions energy: -151.127 where: short stacking energy: -65.009 Base-Backbone interact. energy: -0.262 local terms energy: -68.189248 where: bonds (distance) C4'-P energy: -11.147 bonds (distance) P-C4' energy: -15.895 flat angles C4'-P-C4' energy: -14.235 flat angles P-C4'-P energy: -12.172 tors. eta vs tors. theta energy: -14.741 Dist. restrs. and SS energy: 1.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -156.137835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.137835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.137835 (E_RNA) where: Base-Base interactions energy: -91.760 where: short stacking energy: -48.798 Base-Backbone interact. energy: -0.119 local terms energy: -64.258590 where: bonds (distance) C4'-P energy: -12.943 bonds (distance) P-C4' energy: -13.652 flat angles C4'-P-C4' energy: -17.406 flat angles P-C4'-P energy: -9.234 tors. eta vs tors. theta energy: -11.024 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: 6, replica: 5 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -148.596364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.596364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.596364 (E_RNA) where: Base-Base interactions energy: -90.034 where: short stacking energy: -38.985 Base-Backbone interact. energy: -0.191 local terms energy: -58.371035 where: bonds (distance) C4'-P energy: -14.880 bonds (distance) P-C4' energy: -12.540 flat angles C4'-P-C4' energy: -17.166 flat angles P-C4'-P energy: -8.395 tors. eta vs tors. theta energy: -5.390 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -156.116267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.116267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.248862 (E_RNA) where: Base-Base interactions energy: -93.370 where: short stacking energy: -43.978 Base-Backbone interact. energy: -0.305 local terms energy: -62.574078 where: bonds (distance) C4'-P energy: -16.374 bonds (distance) P-C4' energy: -17.545 flat angles C4'-P-C4' energy: -14.539 flat angles P-C4'-P energy: -8.552 tors. eta vs tors. theta energy: -5.564 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: 4 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -133.718414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.718414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.718414 (E_RNA) where: Base-Base interactions energy: -85.332 where: short stacking energy: -35.130 Base-Backbone interact. energy: -1.281 local terms energy: -47.106043 where: bonds (distance) C4'-P energy: -12.727 bonds (distance) P-C4' energy: -15.593 flat angles C4'-P-C4' energy: -9.259 flat angles P-C4'-P energy: -5.799 tors. eta vs tors. theta energy: -3.727 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: 9, replica: 7 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -137.823496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.823496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.823496 (E_RNA) where: Base-Base interactions energy: -84.754 where: short stacking energy: -39.907 Base-Backbone interact. energy: 0.309 local terms energy: -53.378228 where: bonds (distance) C4'-P energy: -8.202 bonds (distance) P-C4' energy: -8.913 flat angles C4'-P-C4' energy: -12.765 flat angles P-C4'-P energy: -9.235 tors. eta vs tors. theta energy: -14.263 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: 10, replica: 3 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -132.777145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.777145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.811346 (E_RNA) where: Base-Base interactions energy: -70.670 where: short stacking energy: -39.229 Base-Backbone interact. energy: -0.488 local terms energy: -61.653812 where: bonds (distance) C4'-P energy: -8.652 bonds (distance) P-C4' energy: -17.012 flat angles C4'-P-C4' energy: -16.353 flat angles P-C4'-P energy: -9.005 tors. eta vs tors. theta energy: -10.631 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -226.934181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.934181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.049239 (E_RNA) where: Base-Base interactions energy: -149.259 where: short stacking energy: -66.682 Base-Backbone interact. energy: -0.307 local terms energy: -78.483422 where: bonds (distance) C4'-P energy: -14.131 bonds (distance) P-C4' energy: -17.816 flat angles C4'-P-C4' energy: -16.470 flat angles P-C4'-P energy: -11.938 tors. eta vs tors. theta energy: -18.129 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -224.873338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.873338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.525986 (E_RNA) where: Base-Base interactions energy: -161.012 where: short stacking energy: -55.313 Base-Backbone interact. energy: 3.362 local terms energy: -68.876269 where: bonds (distance) C4'-P energy: -9.229 bonds (distance) P-C4' energy: -17.104 flat angles C4'-P-C4' energy: -16.617 flat angles P-C4'-P energy: -11.086 tors. eta vs tors. theta energy: -14.840 Dist. restrs. and SS energy: 1.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -216.230686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.230686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.840333 (E_RNA) where: Base-Base interactions energy: -139.486 where: short stacking energy: -59.107 Base-Backbone interact. energy: -0.267 local terms energy: -78.088236 where: bonds (distance) C4'-P energy: -17.703 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -15.808 flat angles P-C4'-P energy: -8.111 tors. eta vs tors. theta energy: -17.424 Dist. restrs. and SS energy: 1.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -220.769754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.769754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.889188 (E_RNA) where: Base-Base interactions energy: -151.814 where: short stacking energy: -61.293 Base-Backbone interact. energy: -0.024 local terms energy: -71.050629 where: bonds (distance) C4'-P energy: -15.749 bonds (distance) P-C4' energy: -14.395 flat angles C4'-P-C4' energy: -16.952 flat angles P-C4'-P energy: -9.336 tors. eta vs tors. theta energy: -14.619 Dist. restrs. and SS energy: 2.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -155.678483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.678483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.678483 (E_RNA) where: Base-Base interactions energy: -92.389 where: short stacking energy: -50.617 Base-Backbone interact. energy: -0.210 local terms energy: -63.079277 where: bonds (distance) C4'-P energy: -12.127 bonds (distance) P-C4' energy: -14.194 flat angles C4'-P-C4' energy: -16.873 flat angles P-C4'-P energy: -10.391 tors. eta vs tors. theta energy: -9.494 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: 6, replica: 9 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -153.976351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.976351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.995959 (E_RNA) where: Base-Base interactions energy: -88.444 where: short stacking energy: -46.011 Base-Backbone interact. energy: -0.529 local terms energy: -66.023455 where: bonds (distance) C4'-P energy: -14.208 bonds (distance) P-C4' energy: -13.257 flat angles C4'-P-C4' energy: -17.794 flat angles P-C4'-P energy: -10.552 tors. eta vs tors. theta energy: -10.212 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -141.350468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.350468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.350468 (E_RNA) where: Base-Base interactions energy: -86.823 where: short stacking energy: -33.830 Base-Backbone interact. energy: -0.105 local terms energy: -54.423223 where: bonds (distance) C4'-P energy: -11.496 bonds (distance) P-C4' energy: -14.292 flat angles C4'-P-C4' energy: -11.856 flat angles P-C4'-P energy: -11.171 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: 8, replica: 1 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -154.067887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.067887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.067887 (E_RNA) where: Base-Base interactions energy: -83.963 where: short stacking energy: -39.111 Base-Backbone interact. energy: -0.704 local terms energy: -69.401343 where: bonds (distance) C4'-P energy: -16.734 bonds (distance) P-C4' energy: -10.351 flat angles C4'-P-C4' energy: -16.030 flat angles P-C4'-P energy: -12.477 tors. eta vs tors. theta energy: -13.810 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: 9, replica: 3 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -122.041478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.041478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.082705 (E_RNA) where: Base-Base interactions energy: -60.327 where: short stacking energy: -31.456 Base-Backbone interact. energy: -0.193 local terms energy: -61.562681 where: bonds (distance) C4'-P energy: -13.071 bonds (distance) P-C4' energy: -16.184 flat angles C4'-P-C4' energy: -14.555 flat angles P-C4'-P energy: -10.046 tors. eta vs tors. theta energy: -7.706 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: 7 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -110.892622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.892622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.901953 (E_RNA) where: Base-Base interactions energy: -55.912 where: short stacking energy: -25.492 Base-Backbone interact. energy: -0.718 local terms energy: -54.272456 where: bonds (distance) C4'-P energy: -13.642 bonds (distance) P-C4' energy: -17.506 flat angles C4'-P-C4' energy: -11.297 flat angles P-C4'-P energy: -8.764 tors. eta vs tors. theta energy: -3.063 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: 10 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -227.824989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.824989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.150287 (E_RNA) where: Base-Base interactions energy: -153.705 where: short stacking energy: -63.676 Base-Backbone interact. energy: -0.438 local terms energy: -75.007426 where: bonds (distance) C4'-P energy: -13.426 bonds (distance) P-C4' energy: -16.600 flat angles C4'-P-C4' energy: -16.303 flat angles P-C4'-P energy: -10.484 tors. eta vs tors. theta energy: -18.194 Dist. restrs. and SS energy: 1.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -229.760677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.760677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.554327 (E_RNA) where: Base-Base interactions energy: -160.783 where: short stacking energy: -60.358 Base-Backbone interact. energy: -0.197 local terms energy: -69.574820 where: bonds (distance) C4'-P energy: -18.295 bonds (distance) P-C4' energy: -17.640 flat angles C4'-P-C4' energy: -11.691 flat angles P-C4'-P energy: -8.949 tors. eta vs tors. theta energy: -12.999 Dist. restrs. and SS energy: 0.794 (S_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: 77 Temperature: 1.000000 Total energy: -211.736739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.736739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.820973 (E_RNA) where: Base-Base interactions energy: -150.912 where: short stacking energy: -59.305 Base-Backbone interact. energy: -0.288 local terms energy: -61.620857 where: bonds (distance) C4'-P energy: -15.434 bonds (distance) P-C4' energy: -13.371 flat angles C4'-P-C4' energy: -11.284 flat angles P-C4'-P energy: -8.944 tors. eta vs tors. theta energy: -12.588 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -207.483008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.483008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.749712 (E_RNA) where: Base-Base interactions energy: -146.063 where: short stacking energy: -50.406 Base-Backbone interact. energy: -0.230 local terms energy: -62.456556 where: bonds (distance) C4'-P energy: -10.302 bonds (distance) P-C4' energy: -18.983 flat angles C4'-P-C4' energy: -15.358 flat angles P-C4'-P energy: -9.581 tors. eta vs tors. theta energy: -8.233 Dist. restrs. and SS energy: 1.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -158.562386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.562386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.744212 (E_RNA) where: Base-Base interactions energy: -86.909 where: short stacking energy: -49.628 Base-Backbone interact. energy: -0.099 local terms energy: -72.736118 where: bonds (distance) C4'-P energy: -14.255 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -14.265 flat angles P-C4'-P energy: -11.411 tors. eta vs tors. theta energy: -15.253 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -154.719978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.719978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.719978 (E_RNA) where: Base-Base interactions energy: -99.695 where: short stacking energy: -47.740 Base-Backbone interact. energy: -0.277 local terms energy: -54.748609 where: bonds (distance) C4'-P energy: -14.621 bonds (distance) P-C4' energy: -12.564 flat angles C4'-P-C4' energy: -15.414 flat angles P-C4'-P energy: -5.018 tors. eta vs tors. theta energy: -7.133 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: 7, replica: 9 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -154.026325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.026325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.026325 (E_RNA) where: Base-Base interactions energy: -94.997 where: short stacking energy: -43.315 Base-Backbone interact. energy: -1.679 local terms energy: -57.350532 where: bonds (distance) C4'-P energy: -12.630 bonds (distance) P-C4' energy: -16.367 flat angles C4'-P-C4' energy: -11.087 flat angles P-C4'-P energy: -7.772 tors. eta vs tors. theta energy: -9.493 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -133.568082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.568082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.672021 (E_RNA) where: Base-Base interactions energy: -87.044 where: short stacking energy: -35.000 Base-Backbone interact. energy: -0.370 local terms energy: -46.257540 where: bonds (distance) C4'-P energy: -14.080 bonds (distance) P-C4' energy: -11.397 flat angles C4'-P-C4' energy: -11.013 flat angles P-C4'-P energy: -7.957 tors. eta vs tors. theta energy: -1.810 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -142.477868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.477868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.489008 (E_RNA) where: Base-Base interactions energy: -81.781 where: short stacking energy: -42.332 Base-Backbone interact. energy: -0.991 local terms energy: -59.716589 where: bonds (distance) C4'-P energy: -13.175 bonds (distance) P-C4' energy: -13.440 flat angles C4'-P-C4' energy: -15.981 flat angles P-C4'-P energy: -9.660 tors. eta vs tors. theta energy: -7.461 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: 77 Temperature: 1.350000 Total energy: -125.248619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.248619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.313033 (E_RNA) where: Base-Base interactions energy: -76.880 where: short stacking energy: -27.956 Base-Backbone interact. energy: 1.486 local terms energy: -49.918443 where: bonds (distance) C4'-P energy: -15.750 bonds (distance) P-C4' energy: -12.988 flat angles C4'-P-C4' energy: -10.834 flat angles P-C4'-P energy: -9.655 tors. eta vs tors. theta energy: -0.690 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -227.419368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.419368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.946415 (E_RNA) where: Base-Base interactions energy: -155.817 where: short stacking energy: -61.679 Base-Backbone interact. energy: -0.181 local terms energy: -72.947759 where: bonds (distance) C4'-P energy: -16.477 bonds (distance) P-C4' energy: -16.327 flat angles C4'-P-C4' energy: -17.416 flat angles P-C4'-P energy: -8.902 tors. eta vs tors. theta energy: -13.825 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: 2, replica: 10 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -230.842698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.842698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.707872 (E_RNA) where: Base-Base interactions energy: -156.302 where: short stacking energy: -63.845 Base-Backbone interact. energy: 0.441 local terms energy: -76.847509 where: bonds (distance) C4'-P energy: -13.621 bonds (distance) P-C4' energy: -16.407 flat angles C4'-P-C4' energy: -18.359 flat angles P-C4'-P energy: -10.930 tors. eta vs tors. theta energy: -17.530 Dist. restrs. and SS energy: 1.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -216.783638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.783638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.680394 (E_RNA) where: Base-Base interactions energy: -159.373 where: short stacking energy: -47.405 Base-Backbone interact. energy: 2.416 local terms energy: -60.723458 where: bonds (distance) C4'-P energy: -12.887 bonds (distance) P-C4' energy: -15.656 flat angles C4'-P-C4' energy: -14.337 flat angles P-C4'-P energy: -8.294 tors. eta vs tors. theta energy: -9.549 Dist. restrs. and SS energy: 0.897 (S_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: -212.032994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.032994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.730839 (E_RNA) where: Base-Base interactions energy: -132.789 where: short stacking energy: -58.552 Base-Backbone interact. energy: -0.974 local terms energy: -79.968011 where: bonds (distance) C4'-P energy: -15.095 bonds (distance) P-C4' energy: -17.082 flat angles C4'-P-C4' energy: -15.481 flat angles P-C4'-P energy: -10.869 tors. eta vs tors. theta energy: -21.441 Dist. restrs. and SS energy: 1.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -174.350335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.350335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.389521 (E_RNA) where: Base-Base interactions energy: -100.624 where: short stacking energy: -52.589 Base-Backbone interact. energy: -0.161 local terms energy: -73.604518 where: bonds (distance) C4'-P energy: -12.988 bonds (distance) P-C4' energy: -17.692 flat angles C4'-P-C4' energy: -17.554 flat angles P-C4'-P energy: -9.103 tors. eta vs tors. theta energy: -16.266 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -145.574797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.574797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.613723 (E_RNA) where: Base-Base interactions energy: -86.055 where: short stacking energy: -45.109 Base-Backbone interact. energy: -0.098 local terms energy: -59.460742 where: bonds (distance) C4'-P energy: -17.781 bonds (distance) P-C4' energy: -13.939 flat angles C4'-P-C4' energy: -9.141 flat angles P-C4'-P energy: -12.029 tors. eta vs tors. theta energy: -6.570 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: 9 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -148.813916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.813916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.102592 (E_RNA) where: Base-Base interactions energy: -88.928 where: short stacking energy: -48.582 Base-Backbone interact. energy: -0.045 local terms energy: -60.129193 where: bonds (distance) C4'-P energy: -8.078 bonds (distance) P-C4' energy: -17.674 flat angles C4'-P-C4' energy: -12.807 flat angles P-C4'-P energy: -13.128 tors. eta vs tors. theta energy: -8.441 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: 8, replica: 3 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -130.307544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.307544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.400867 (E_RNA) where: Base-Base interactions energy: -82.956 where: short stacking energy: -32.308 Base-Backbone interact. energy: 0.011 local terms energy: -47.455525 where: bonds (distance) C4'-P energy: -15.944 bonds (distance) P-C4' energy: -10.369 flat angles C4'-P-C4' energy: -13.064 flat angles P-C4'-P energy: -3.972 tors. eta vs tors. theta energy: -4.107 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: 7 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -118.861450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.861450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.937630 (E_RNA) where: Base-Base interactions energy: -66.831 where: short stacking energy: -35.451 Base-Backbone interact. energy: -0.144 local terms energy: -51.962664 where: bonds (distance) C4'-P energy: -15.815 bonds (distance) P-C4' energy: -16.071 flat angles C4'-P-C4' energy: -14.186 flat angles P-C4'-P energy: -2.261 tors. eta vs tors. theta energy: -3.630 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -140.480952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.480952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.557442 (E_RNA) where: Base-Base interactions energy: -79.289 where: short stacking energy: -33.896 Base-Backbone interact. energy: 0.253 local terms energy: -61.521598 where: bonds (distance) C4'-P energy: -15.232 bonds (distance) P-C4' energy: -14.993 flat angles C4'-P-C4' energy: -14.784 flat angles P-C4'-P energy: -5.951 tors. eta vs tors. theta energy: -10.562 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -233.225032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.225032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.968479 (E_RNA) where: Base-Base interactions energy: -164.952 where: short stacking energy: -60.006 Base-Backbone interact. energy: -0.496 local terms energy: -69.520257 where: bonds (distance) C4'-P energy: -15.637 bonds (distance) P-C4' energy: -15.463 flat angles C4'-P-C4' energy: -14.397 flat angles P-C4'-P energy: -10.131 tors. eta vs tors. theta energy: -13.892 Dist. restrs. and SS energy: 1.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -228.845454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.845454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.938984 (E_RNA) where: Base-Base interactions energy: -159.594 where: short stacking energy: -62.655 Base-Backbone interact. energy: 0.950 local terms energy: -71.294925 where: bonds (distance) C4'-P energy: -14.879 bonds (distance) P-C4' energy: -17.172 flat angles C4'-P-C4' energy: -14.984 flat angles P-C4'-P energy: -9.277 tors. eta vs tors. theta energy: -14.983 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -229.955442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.955442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.021547 (E_RNA) where: Base-Base interactions energy: -158.023 where: short stacking energy: -65.400 Base-Backbone interact. energy: -0.239 local terms energy: -72.759916 where: bonds (distance) C4'-P energy: -15.766 bonds (distance) P-C4' energy: -14.965 flat angles C4'-P-C4' energy: -14.643 flat angles P-C4'-P energy: -9.013 tors. eta vs tors. theta energy: -18.373 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -166.450036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.450036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.313264 (E_RNA) where: Base-Base interactions energy: -100.422 where: short stacking energy: -55.112 Base-Backbone interact. energy: -0.803 local terms energy: -66.087835 where: bonds (distance) C4'-P energy: -15.109 bonds (distance) P-C4' energy: -14.038 flat angles C4'-P-C4' energy: -14.509 flat angles P-C4'-P energy: -8.715 tors. eta vs tors. theta energy: -13.717 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -215.960730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.960730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.213518 (E_RNA) where: Base-Base interactions energy: -144.082 where: short stacking energy: -58.544 Base-Backbone interact. energy: -0.221 local terms energy: -72.910630 where: bonds (distance) C4'-P energy: -13.998 bonds (distance) P-C4' energy: -16.823 flat angles C4'-P-C4' energy: -16.694 flat angles P-C4'-P energy: -11.657 tors. eta vs tors. theta energy: -13.740 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -143.706284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.706284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.735600 (E_RNA) where: Base-Base interactions energy: -87.611 where: short stacking energy: -34.899 Base-Backbone interact. energy: -0.337 local terms energy: -55.787446 where: bonds (distance) C4'-P energy: -18.042 bonds (distance) P-C4' energy: -9.140 flat angles C4'-P-C4' energy: -10.878 flat angles P-C4'-P energy: -9.015 tors. eta vs tors. theta energy: -8.713 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: 5 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -150.835842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.835842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.380693 (E_RNA) where: Base-Base interactions energy: -83.708 where: short stacking energy: -45.099 Base-Backbone interact. energy: 0.513 local terms energy: -69.185094 where: bonds (distance) C4'-P energy: -16.577 bonds (distance) P-C4' energy: -14.978 flat angles C4'-P-C4' energy: -15.445 flat angles P-C4'-P energy: -7.054 tors. eta vs tors. theta energy: -15.131 Dist. restrs. and SS energy: 1.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -135.657406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.657406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.165586 (E_RNA) where: Base-Base interactions energy: -78.160 where: short stacking energy: -44.943 Base-Backbone interact. energy: -0.186 local terms energy: -60.819325 where: bonds (distance) C4'-P energy: -8.711 bonds (distance) P-C4' energy: -15.709 flat angles C4'-P-C4' energy: -14.507 flat angles P-C4'-P energy: -9.090 tors. eta vs tors. theta energy: -12.803 Dist. restrs. and SS energy: 3.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -124.643021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.643021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.648684 (E_RNA) where: Base-Base interactions energy: -70.683 where: short stacking energy: -37.579 Base-Backbone interact. energy: -0.100 local terms energy: -53.865823 where: bonds (distance) C4'-P energy: -10.367 bonds (distance) P-C4' energy: -14.452 flat angles C4'-P-C4' energy: -14.806 flat angles P-C4'-P energy: -10.676 tors. eta vs tors. theta energy: -3.566 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -129.471173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.471173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.474481 (E_RNA) where: Base-Base interactions energy: -78.695 where: short stacking energy: -42.079 Base-Backbone interact. energy: -0.097 local terms energy: -50.682211 where: bonds (distance) C4'-P energy: -10.305 bonds (distance) P-C4' energy: -13.778 flat angles C4'-P-C4' energy: -8.287 flat angles P-C4'-P energy: -9.575 tors. eta vs tors. theta energy: -8.736 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: 2 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -218.041643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.041643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.458014 (E_RNA) where: Base-Base interactions energy: -148.268 where: short stacking energy: -51.588 Base-Backbone interact. energy: -0.273 local terms energy: -70.917106 where: bonds (distance) C4'-P energy: -17.181 bonds (distance) P-C4' energy: -17.757 flat angles C4'-P-C4' energy: -16.009 flat angles P-C4'-P energy: -10.502 tors. eta vs tors. theta energy: -9.468 Dist. restrs. and SS energy: 1.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -225.877869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.877869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.854999 (E_RNA) where: Base-Base interactions energy: -153.399 where: short stacking energy: -59.992 Base-Backbone interact. energy: -0.244 local terms energy: -73.212259 where: bonds (distance) C4'-P energy: -12.162 bonds (distance) P-C4' energy: -14.436 flat angles C4'-P-C4' energy: -18.576 flat angles P-C4'-P energy: -11.477 tors. eta vs tors. theta energy: -16.561 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -216.706477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.706477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.949216 (E_RNA) where: Base-Base interactions energy: -152.993 where: short stacking energy: -65.931 Base-Backbone interact. energy: 0.662 local terms energy: -65.618694 where: bonds (distance) C4'-P energy: -14.300 bonds (distance) P-C4' energy: -14.405 flat angles C4'-P-C4' energy: -13.271 flat angles P-C4'-P energy: -8.643 tors. eta vs tors. theta energy: -14.999 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -166.058191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.058191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.107581 (E_RNA) where: Base-Base interactions energy: -98.220 where: short stacking energy: -57.287 Base-Backbone interact. energy: -0.272 local terms energy: -67.615689 where: bonds (distance) C4'-P energy: -14.090 bonds (distance) P-C4' energy: -16.672 flat angles C4'-P-C4' energy: -15.277 flat angles P-C4'-P energy: -3.977 tors. eta vs tors. theta energy: -17.599 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: 6 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -216.703329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.703329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.371622 (E_RNA) where: Base-Base interactions energy: -153.552 where: short stacking energy: -57.745 Base-Backbone interact. energy: -0.994 local terms energy: -63.825268 where: bonds (distance) C4'-P energy: -12.168 bonds (distance) P-C4' energy: -15.019 flat angles C4'-P-C4' energy: -14.655 flat angles P-C4'-P energy: -8.697 tors. eta vs tors. theta energy: -13.286 Dist. restrs. and SS energy: 1.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -165.814633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.814633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.112874 (E_RNA) where: Base-Base interactions energy: -94.986 where: short stacking energy: -48.038 Base-Backbone interact. energy: -0.540 local terms energy: -70.587284 where: bonds (distance) C4'-P energy: -13.675 bonds (distance) P-C4' energy: -17.079 flat angles C4'-P-C4' energy: -11.775 flat angles P-C4'-P energy: -12.576 tors. eta vs tors. theta energy: -15.483 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: 7, replica: 5 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -152.441962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.441962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.443680 (E_RNA) where: Base-Base interactions energy: -85.299 where: short stacking energy: -41.818 Base-Backbone interact. energy: 0.371 local terms energy: -67.515674 where: bonds (distance) C4'-P energy: -14.983 bonds (distance) P-C4' energy: -17.091 flat angles C4'-P-C4' energy: -8.984 flat angles P-C4'-P energy: -13.192 tors. eta vs tors. theta energy: -13.266 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: 8, replica: 7 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -123.814527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.814527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.877132 (E_RNA) where: Base-Base interactions energy: -73.060 where: short stacking energy: -40.385 Base-Backbone interact. energy: -0.201 local terms energy: -50.615950 where: bonds (distance) C4'-P energy: -6.879 bonds (distance) P-C4' energy: -15.015 flat angles C4'-P-C4' energy: -12.178 flat angles P-C4'-P energy: -5.606 tors. eta vs tors. theta energy: -10.939 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -136.262197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.262197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.262197 (E_RNA) where: Base-Base interactions energy: -79.821 where: short stacking energy: -36.750 Base-Backbone interact. energy: -0.187 local terms energy: -56.253514 where: bonds (distance) C4'-P energy: -15.725 bonds (distance) P-C4' energy: -12.521 flat angles C4'-P-C4' energy: -14.195 flat angles P-C4'-P energy: -8.377 tors. eta vs tors. theta energy: -5.435 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: 10, replica: 3 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -134.114477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.114477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.130235 (E_RNA) where: Base-Base interactions energy: -79.188 where: short stacking energy: -41.123 Base-Backbone interact. energy: 0.116 local terms energy: -55.057533 where: bonds (distance) C4'-P energy: -15.293 bonds (distance) P-C4' energy: -14.528 flat angles C4'-P-C4' energy: -11.424 flat angles P-C4'-P energy: -6.953 tors. eta vs tors. theta energy: -6.859 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -227.649474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.649474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.147484 (E_RNA) where: Base-Base interactions energy: -152.390 where: short stacking energy: -57.520 Base-Backbone interact. energy: -0.312 local terms energy: -76.445071 where: bonds (distance) C4'-P energy: -13.806 bonds (distance) P-C4' energy: -20.061 flat angles C4'-P-C4' energy: -16.162 flat angles P-C4'-P energy: -10.244 tors. eta vs tors. theta energy: -16.172 Dist. restrs. and SS energy: 1.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -226.026706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.026706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.207855 (E_RNA) where: Base-Base interactions energy: -151.133 where: short stacking energy: -58.857 Base-Backbone interact. energy: -0.364 local terms energy: -76.711156 where: bonds (distance) C4'-P energy: -13.666 bonds (distance) P-C4' energy: -17.646 flat angles C4'-P-C4' energy: -18.500 flat angles P-C4'-P energy: -11.581 tors. eta vs tors. theta energy: -15.318 Dist. restrs. and SS energy: 2.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -232.853648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.853648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.222487 (E_RNA) where: Base-Base interactions energy: -165.041 where: short stacking energy: -65.285 Base-Backbone interact. energy: 1.254 local terms energy: -70.435596 where: bonds (distance) C4'-P energy: -17.241 bonds (distance) P-C4' energy: -15.999 flat angles C4'-P-C4' energy: -15.130 flat angles P-C4'-P energy: -6.454 tors. eta vs tors. theta energy: -15.612 Dist. restrs. and SS energy: 1.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -226.417610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.417610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.079392 (E_RNA) where: Base-Base interactions energy: -153.176 where: short stacking energy: -55.211 Base-Backbone interact. energy: -0.253 local terms energy: -74.650760 where: bonds (distance) C4'-P energy: -15.441 bonds (distance) P-C4' energy: -16.962 flat angles C4'-P-C4' energy: -17.744 flat angles P-C4'-P energy: -7.028 tors. eta vs tors. theta energy: -17.475 Dist. restrs. and SS energy: 1.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -156.643723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.643723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.747920 (E_RNA) where: Base-Base interactions energy: -94.444 where: short stacking energy: -49.493 Base-Backbone interact. energy: -1.260 local terms energy: -61.043556 where: bonds (distance) C4'-P energy: -17.210 bonds (distance) P-C4' energy: -11.225 flat angles C4'-P-C4' energy: -12.713 flat angles P-C4'-P energy: -7.126 tors. eta vs tors. theta energy: -12.769 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -149.030311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.030311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.223257 (E_RNA) where: Base-Base interactions energy: -92.055 where: short stacking energy: -44.278 Base-Backbone interact. energy: -0.245 local terms energy: -56.923639 where: bonds (distance) C4'-P energy: -12.346 bonds (distance) P-C4' energy: -10.945 flat angles C4'-P-C4' energy: -13.032 flat angles P-C4'-P energy: -9.514 tors. eta vs tors. theta energy: -11.088 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -145.227234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.227234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.227234 (E_RNA) where: Base-Base interactions energy: -92.280 where: short stacking energy: -50.051 Base-Backbone interact. energy: -0.060 local terms energy: -52.887286 where: bonds (distance) C4'-P energy: -8.384 bonds (distance) P-C4' energy: -10.040 flat angles C4'-P-C4' energy: -13.394 flat angles P-C4'-P energy: -9.815 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: 8, replica: 1 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -131.962011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.962011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.962011 (E_RNA) where: Base-Base interactions energy: -85.116 where: short stacking energy: -37.626 Base-Backbone interact. energy: -0.197 local terms energy: -46.648695 where: bonds (distance) C4'-P energy: -7.274 bonds (distance) P-C4' energy: -13.851 flat angles C4'-P-C4' energy: -11.489 flat angles P-C4'-P energy: -8.139 tors. eta vs tors. theta energy: -5.896 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: 9, replica: 7 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -123.206462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.206462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.222529 (E_RNA) where: Base-Base interactions energy: -69.825 where: short stacking energy: -38.138 Base-Backbone interact. energy: -0.415 local terms energy: -52.983455 where: bonds (distance) C4'-P energy: -12.635 bonds (distance) P-C4' energy: -17.216 flat angles C4'-P-C4' energy: -10.333 flat angles P-C4'-P energy: -6.378 tors. eta vs tors. theta energy: -6.420 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: 3 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -125.702717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.702717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.764669 (E_RNA) where: Base-Base interactions energy: -69.346 where: short stacking energy: -29.974 Base-Backbone interact. energy: -0.317 local terms energy: -56.101835 where: bonds (distance) C4'-P energy: -12.607 bonds (distance) P-C4' energy: -15.625 flat angles C4'-P-C4' energy: -14.674 flat angles P-C4'-P energy: -8.940 tors. eta vs tors. theta energy: -4.256 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: 10 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -230.911933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.911933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.322145 (E_RNA) where: Base-Base interactions energy: -154.762 where: short stacking energy: -65.451 Base-Backbone interact. energy: 0.037 local terms energy: -78.597103 where: bonds (distance) C4'-P energy: -16.771 bonds (distance) P-C4' energy: -19.364 flat angles C4'-P-C4' energy: -14.660 flat angles P-C4'-P energy: -10.743 tors. eta vs tors. theta energy: -17.059 Dist. restrs. and SS energy: 2.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -231.645200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.645200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.011268 (E_RNA) where: Base-Base interactions energy: -154.695 where: short stacking energy: -59.335 Base-Backbone interact. energy: -0.393 local terms energy: -77.923141 where: bonds (distance) C4'-P energy: -18.323 bonds (distance) P-C4' energy: -16.364 flat angles C4'-P-C4' energy: -18.461 flat angles P-C4'-P energy: -8.900 tors. eta vs tors. theta energy: -15.876 Dist. restrs. and SS energy: 1.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -224.707878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.707878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.079340 (E_RNA) where: Base-Base interactions energy: -159.143 where: short stacking energy: -66.679 Base-Backbone interact. energy: -0.355 local terms energy: -66.580578 where: bonds (distance) C4'-P energy: -15.012 bonds (distance) P-C4' energy: -14.024 flat angles C4'-P-C4' energy: -11.263 flat angles P-C4'-P energy: -9.438 tors. eta vs tors. theta energy: -16.843 Dist. restrs. and SS energy: 1.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -212.184736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.184736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.757072 (E_RNA) where: Base-Base interactions energy: -148.229 where: short stacking energy: -54.011 Base-Backbone interact. energy: -0.702 local terms energy: -64.825758 where: bonds (distance) C4'-P energy: -15.810 bonds (distance) P-C4' energy: -16.421 flat angles C4'-P-C4' energy: -11.184 flat angles P-C4'-P energy: -6.394 tors. eta vs tors. theta energy: -15.016 Dist. restrs. and SS energy: 1.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -175.553514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.553514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.554348 (E_RNA) where: Base-Base interactions energy: -113.904 where: short stacking energy: -34.156 Base-Backbone interact. energy: -0.772 local terms energy: -60.877935 where: bonds (distance) C4'-P energy: -14.379 bonds (distance) P-C4' energy: -13.894 flat angles C4'-P-C4' energy: -12.265 flat angles P-C4'-P energy: -7.502 tors. eta vs tors. theta energy: -12.838 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -169.135133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.135133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.664010 (E_RNA) where: Base-Base interactions energy: -101.161 where: short stacking energy: -42.088 Base-Backbone interact. energy: -0.012 local terms energy: -68.490605 where: bonds (distance) C4'-P energy: -14.313 bonds (distance) P-C4' energy: -10.489 flat angles C4'-P-C4' energy: -16.228 flat angles P-C4'-P energy: -11.853 tors. eta vs tors. theta energy: -15.608 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -133.751649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.751649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.751649 (E_RNA) where: Base-Base interactions energy: -75.792 where: short stacking energy: -27.690 Base-Backbone interact. energy: -0.128 local terms energy: -57.832269 where: bonds (distance) C4'-P energy: -15.074 bonds (distance) P-C4' energy: -15.633 flat angles C4'-P-C4' energy: -16.852 flat angles P-C4'-P energy: -4.649 tors. eta vs tors. theta energy: -5.624 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: 8, replica: 9 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -133.831992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.831992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.847134 (E_RNA) where: Base-Base interactions energy: -79.280 where: short stacking energy: -30.606 Base-Backbone interact. energy: -0.443 local terms energy: -54.123498 where: bonds (distance) C4'-P energy: -10.371 bonds (distance) P-C4' energy: -13.153 flat angles C4'-P-C4' energy: -14.431 flat angles P-C4'-P energy: -12.244 tors. eta vs tors. theta energy: -3.925 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -130.230616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.230616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.295139 (E_RNA) where: Base-Base interactions energy: -78.466 where: short stacking energy: -34.881 Base-Backbone interact. energy: -0.135 local terms energy: -51.693746 where: bonds (distance) C4'-P energy: -6.739 bonds (distance) P-C4' energy: -15.029 flat angles C4'-P-C4' energy: -12.941 flat angles P-C4'-P energy: -8.728 tors. eta vs tors. theta energy: -8.257 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: 7 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -115.107431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.107431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.107431 (E_RNA) where: Base-Base interactions energy: -68.406 where: short stacking energy: -33.346 Base-Backbone interact. energy: 3.031 local terms energy: -49.732071 where: bonds (distance) C4'-P energy: -11.589 bonds (distance) P-C4' energy: -15.094 flat angles C4'-P-C4' energy: -13.120 flat angles P-C4'-P energy: -5.004 tors. eta vs tors. theta energy: -4.926 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: 1, replica: 10 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -228.250938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.250938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.031132 (E_RNA) where: Base-Base interactions energy: -154.844 where: short stacking energy: -62.406 Base-Backbone interact. energy: -0.278 local terms energy: -74.908297 where: bonds (distance) C4'-P energy: -19.400 bonds (distance) P-C4' energy: -12.568 flat angles C4'-P-C4' energy: -17.980 flat angles P-C4'-P energy: -9.602 tors. eta vs tors. theta energy: -15.359 Dist. restrs. and SS energy: 1.780 (S_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: -237.022043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.022043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.558823 (E_RNA) where: Base-Base interactions energy: -170.347 where: short stacking energy: -64.254 Base-Backbone interact. energy: -0.452 local terms energy: -67.759945 where: bonds (distance) C4'-P energy: -17.190 bonds (distance) P-C4' energy: -14.286 flat angles C4'-P-C4' energy: -11.634 flat angles P-C4'-P energy: -9.996 tors. eta vs tors. theta energy: -14.654 Dist. restrs. and SS energy: 1.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -226.839450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.839450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.845818 (E_RNA) where: Base-Base interactions energy: -151.440 where: short stacking energy: -62.480 Base-Backbone interact. energy: -0.381 local terms energy: -77.024605 where: bonds (distance) C4'-P energy: -18.295 bonds (distance) P-C4' energy: -16.512 flat angles C4'-P-C4' energy: -15.817 flat angles P-C4'-P energy: -10.787 tors. eta vs tors. theta energy: -15.613 Dist. restrs. and SS energy: 2.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -179.899229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.899229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.935280 (E_RNA) where: Base-Base interactions energy: -105.639 where: short stacking energy: -46.892 Base-Backbone interact. energy: -0.270 local terms energy: -74.027103 where: bonds (distance) C4'-P energy: -18.292 bonds (distance) P-C4' energy: -14.884 flat angles C4'-P-C4' energy: -14.365 flat angles P-C4'-P energy: -12.934 tors. eta vs tors. theta energy: -13.552 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: 83 Temperature: 1.100000 Total energy: -176.741297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.741297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.060520 (E_RNA) where: Base-Base interactions energy: -115.856 where: short stacking energy: -42.608 Base-Backbone interact. energy: -0.629 local terms energy: -60.575157 where: bonds (distance) C4'-P energy: -16.279 bonds (distance) P-C4' energy: -16.839 flat angles C4'-P-C4' energy: -11.685 flat angles P-C4'-P energy: -8.207 tors. eta vs tors. theta energy: -7.565 Dist. restrs. and SS energy: 0.319 (S_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: 83 Temperature: 1.150000 Total energy: -162.558170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.558170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.558170 (E_RNA) where: Base-Base interactions energy: -97.847 where: short stacking energy: -56.618 Base-Backbone interact. energy: -0.484 local terms energy: -64.226628 where: bonds (distance) C4'-P energy: -13.625 bonds (distance) P-C4' energy: -14.097 flat angles C4'-P-C4' energy: -16.766 flat angles P-C4'-P energy: -8.515 tors. eta vs tors. theta energy: -11.224 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: 7, replica: 1 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -155.970260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.970260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.970260 (E_RNA) where: Base-Base interactions energy: -96.458 where: short stacking energy: -46.564 Base-Backbone interact. energy: -0.045 local terms energy: -59.467361 where: bonds (distance) C4'-P energy: -14.603 bonds (distance) P-C4' energy: -14.786 flat angles C4'-P-C4' energy: -10.152 flat angles P-C4'-P energy: -8.608 tors. eta vs tors. theta energy: -11.319 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: 8, replica: 3 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -140.522850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.522850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.848751 (E_RNA) where: Base-Base interactions energy: -83.752 where: short stacking energy: -37.241 Base-Backbone interact. energy: 0.803 local terms energy: -59.900512 where: bonds (distance) C4'-P energy: -17.657 bonds (distance) P-C4' energy: -14.188 flat angles C4'-P-C4' energy: -5.807 flat angles P-C4'-P energy: -13.287 tors. eta vs tors. theta energy: -8.960 Dist. restrs. and SS energy: 2.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -147.729287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.729287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.955525 (E_RNA) where: Base-Base interactions energy: -86.310 where: short stacking energy: -43.811 Base-Backbone interact. energy: -0.081 local terms energy: -61.564300 where: bonds (distance) C4'-P energy: -15.413 bonds (distance) P-C4' energy: -18.378 flat angles C4'-P-C4' energy: -11.764 flat angles P-C4'-P energy: -9.100 tors. eta vs tors. theta energy: -6.910 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: 7 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -107.242688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.242688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.430240 (E_RNA) where: Base-Base interactions energy: -62.395 where: short stacking energy: -30.644 Base-Backbone interact. energy: -1.000 local terms energy: -44.035262 where: bonds (distance) C4'-P energy: -10.563 bonds (distance) P-C4' energy: -12.966 flat angles C4'-P-C4' energy: -12.063 flat angles P-C4'-P energy: -6.975 tors. eta vs tors. theta energy: -1.468 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: 2 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -232.013018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.013018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.617230 (E_RNA) where: Base-Base interactions energy: -160.726 where: short stacking energy: -56.620 Base-Backbone interact. energy: -0.156 local terms energy: -72.735222 where: bonds (distance) C4'-P energy: -17.045 bonds (distance) P-C4' energy: -14.362 flat angles C4'-P-C4' energy: -16.588 flat angles P-C4'-P energy: -8.564 tors. eta vs tors. theta energy: -16.177 Dist. restrs. and SS energy: 1.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -223.179164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.179164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.157733 (E_RNA) where: Base-Base interactions energy: -154.538 where: short stacking energy: -70.926 Base-Backbone interact. energy: 1.259 local terms energy: -71.879083 where: bonds (distance) C4'-P energy: -13.751 bonds (distance) P-C4' energy: -13.915 flat angles C4'-P-C4' energy: -18.776 flat angles P-C4'-P energy: -10.274 tors. eta vs tors. theta energy: -15.163 Dist. restrs. and SS energy: 1.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -214.997002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.997002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.319909 (E_RNA) where: Base-Base interactions energy: -142.842 where: short stacking energy: -58.344 Base-Backbone interact. energy: -0.253 local terms energy: -73.225133 where: bonds (distance) C4'-P energy: -13.614 bonds (distance) P-C4' energy: -15.486 flat angles C4'-P-C4' energy: -16.934 flat angles P-C4'-P energy: -11.643 tors. eta vs tors. theta energy: -15.548 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -175.106296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.106296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.124178 (E_RNA) where: Base-Base interactions energy: -110.259 where: short stacking energy: -52.246 Base-Backbone interact. energy: -0.037 local terms energy: -64.828300 where: bonds (distance) C4'-P energy: -11.575 bonds (distance) P-C4' energy: -18.147 flat angles C4'-P-C4' energy: -13.099 flat angles P-C4'-P energy: -6.499 tors. eta vs tors. theta energy: -15.508 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -186.731793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.731793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.810191 (E_RNA) where: Base-Base interactions energy: -124.785 where: short stacking energy: -49.673 Base-Backbone interact. energy: -0.493 local terms energy: -61.532604 where: bonds (distance) C4'-P energy: -11.615 bonds (distance) P-C4' energy: -16.311 flat angles C4'-P-C4' energy: -13.882 flat angles P-C4'-P energy: -10.399 tors. eta vs tors. theta energy: -9.325 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -171.106295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.106295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.211818 (E_RNA) where: Base-Base interactions energy: -103.841 where: short stacking energy: -45.003 Base-Backbone interact. energy: -0.424 local terms energy: -66.946277 where: bonds (distance) C4'-P energy: -16.738 bonds (distance) P-C4' energy: -17.496 flat angles C4'-P-C4' energy: -14.667 flat angles P-C4'-P energy: -9.052 tors. eta vs tors. theta energy: -8.993 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: 3 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -154.318375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.318375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.275886 (E_RNA) where: Base-Base interactions energy: -94.760 where: short stacking energy: -45.850 Base-Backbone interact. energy: -0.003 local terms energy: -62.513061 where: bonds (distance) C4'-P energy: -13.820 bonds (distance) P-C4' energy: -8.500 flat angles C4'-P-C4' energy: -16.812 flat angles P-C4'-P energy: -11.218 tors. eta vs tors. theta energy: -12.162 Dist. restrs. and SS energy: 2.958 (S_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: 84 Temperature: 1.250000 Total energy: -144.100329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.100329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.196364 (E_RNA) where: Base-Base interactions energy: -86.798 where: short stacking energy: -42.225 Base-Backbone interact. energy: -0.014 local terms energy: -57.384996 where: bonds (distance) C4'-P energy: -7.005 bonds (distance) P-C4' energy: -16.359 flat angles C4'-P-C4' energy: -15.284 flat angles P-C4'-P energy: -10.177 tors. eta vs tors. theta energy: -8.560 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: 7 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -113.569118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.569118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.569118 (E_RNA) where: Base-Base interactions energy: -60.214 where: short stacking energy: -29.974 Base-Backbone interact. energy: -1.009 local terms energy: -52.345996 where: bonds (distance) C4'-P energy: -16.238 bonds (distance) P-C4' energy: -10.622 flat angles C4'-P-C4' energy: -13.664 flat angles P-C4'-P energy: -7.429 tors. eta vs tors. theta energy: -4.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -133.317359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.317359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.529213 (E_RNA) where: Base-Base interactions energy: -83.754 where: short stacking energy: -27.502 Base-Backbone interact. energy: 0.118 local terms energy: -49.894002 where: bonds (distance) C4'-P energy: -13.228 bonds (distance) P-C4' energy: -18.093 flat angles C4'-P-C4' energy: -8.022 flat angles P-C4'-P energy: -7.114 tors. eta vs tors. theta energy: -3.437 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -229.977438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.977438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.609114 (E_RNA) where: Base-Base interactions energy: -158.151 where: short stacking energy: -55.778 Base-Backbone interact. energy: -0.284 local terms energy: -73.173264 where: bonds (distance) C4'-P energy: -15.431 bonds (distance) P-C4' energy: -15.956 flat angles C4'-P-C4' energy: -15.302 flat angles P-C4'-P energy: -13.200 tors. eta vs tors. theta energy: -13.285 Dist. restrs. and SS energy: 1.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -224.294200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.294200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.305073 (E_RNA) where: Base-Base interactions energy: -155.651 where: short stacking energy: -56.295 Base-Backbone interact. energy: -0.178 local terms energy: -70.475523 where: bonds (distance) C4'-P energy: -15.617 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -13.798 flat angles P-C4'-P energy: -10.649 tors. eta vs tors. theta energy: -14.989 Dist. restrs. and SS energy: 2.011 (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: 85 Temperature: 1.000000 Total energy: -219.109324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.109324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.948994 (E_RNA) where: Base-Base interactions energy: -157.494 where: short stacking energy: -58.193 Base-Backbone interact. energy: -0.251 local terms energy: -63.203985 where: bonds (distance) C4'-P energy: -10.840 bonds (distance) P-C4' energy: -15.899 flat angles C4'-P-C4' energy: -13.383 flat angles P-C4'-P energy: -9.554 tors. eta vs tors. theta energy: -13.529 Dist. restrs. and SS energy: 1.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -170.070821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.070821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.070821 (E_RNA) where: Base-Base interactions energy: -100.511 where: short stacking energy: -56.156 Base-Backbone interact. energy: -0.099 local terms energy: -69.460612 where: bonds (distance) C4'-P energy: -15.421 bonds (distance) P-C4' energy: -11.883 flat angles C4'-P-C4' energy: -17.367 flat angles P-C4'-P energy: -9.035 tors. eta vs tors. theta energy: -15.755 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: 5, replica: 4 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -192.970752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.970752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.970752 (E_RNA) where: Base-Base interactions energy: -122.491 where: short stacking energy: -54.274 Base-Backbone interact. energy: -0.011 local terms energy: -70.469340 where: bonds (distance) C4'-P energy: -11.337 bonds (distance) P-C4' energy: -14.767 flat angles C4'-P-C4' energy: -15.886 flat angles P-C4'-P energy: -14.685 tors. eta vs tors. theta energy: -13.794 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: 3 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -150.590828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.590828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.590828 (E_RNA) where: Base-Base interactions energy: -87.108 where: short stacking energy: -50.263 Base-Backbone interact. energy: -0.031 local terms energy: -63.451431 where: bonds (distance) C4'-P energy: -13.708 bonds (distance) P-C4' energy: -13.046 flat angles C4'-P-C4' energy: -12.241 flat angles P-C4'-P energy: -13.133 tors. eta vs tors. theta energy: -11.323 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -145.048635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.048635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.014267 (E_RNA) where: Base-Base interactions energy: -87.913 where: short stacking energy: -38.908 Base-Backbone interact. energy: -0.481 local terms energy: -57.619521 where: bonds (distance) C4'-P energy: -14.152 bonds (distance) P-C4' energy: -14.430 flat angles C4'-P-C4' energy: -15.338 flat angles P-C4'-P energy: -7.707 tors. eta vs tors. theta energy: -5.993 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -132.624968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.624968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.624968 (E_RNA) where: Base-Base interactions energy: -66.172 where: short stacking energy: -35.253 Base-Backbone interact. energy: -0.466 local terms energy: -65.987057 where: bonds (distance) C4'-P energy: -18.021 bonds (distance) P-C4' energy: -14.698 flat angles C4'-P-C4' energy: -17.443 flat angles P-C4'-P energy: -10.622 tors. eta vs tors. theta energy: -5.203 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: 1 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -124.375431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.375431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.375431 (E_RNA) where: Base-Base interactions energy: -74.052 where: short stacking energy: -38.013 Base-Backbone interact. energy: -0.223 local terms energy: -50.101039 where: bonds (distance) C4'-P energy: -8.653 bonds (distance) P-C4' energy: -13.624 flat angles C4'-P-C4' energy: -11.701 flat angles P-C4'-P energy: -9.560 tors. eta vs tors. theta energy: -6.563 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: 10, replica: 9 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -119.564739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.564739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.616656 (E_RNA) where: Base-Base interactions energy: -68.320 where: short stacking energy: -22.609 Base-Backbone interact. energy: -0.302 local terms energy: -51.995341 where: bonds (distance) C4'-P energy: -16.060 bonds (distance) P-C4' energy: -9.999 flat angles C4'-P-C4' energy: -13.401 flat angles P-C4'-P energy: -8.827 tors. eta vs tors. theta energy: -3.709 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -235.403857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.403857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.402439 (E_RNA) where: Base-Base interactions energy: -163.097 where: short stacking energy: -63.902 Base-Backbone interact. energy: -0.256 local terms energy: -74.049445 where: bonds (distance) C4'-P energy: -14.073 bonds (distance) P-C4' energy: -16.580 flat angles C4'-P-C4' energy: -17.148 flat angles P-C4'-P energy: -8.563 tors. eta vs tors. theta energy: -17.685 Dist. restrs. and SS energy: 1.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -230.642395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.642395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.000812 (E_RNA) where: Base-Base interactions energy: -156.810 where: short stacking energy: -62.868 Base-Backbone interact. energy: -0.114 local terms energy: -75.076857 where: bonds (distance) C4'-P energy: -17.657 bonds (distance) P-C4' energy: -16.840 flat angles C4'-P-C4' energy: -13.974 flat angles P-C4'-P energy: -12.099 tors. eta vs tors. theta energy: -14.506 Dist. restrs. and SS energy: 1.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -231.635110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.635110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.707977 (E_RNA) where: Base-Base interactions energy: -166.732 where: short stacking energy: -63.177 Base-Backbone interact. energy: 0.980 local terms energy: -67.955700 where: bonds (distance) C4'-P energy: -12.366 bonds (distance) P-C4' energy: -17.163 flat angles C4'-P-C4' energy: -12.645 flat angles P-C4'-P energy: -11.361 tors. eta vs tors. theta energy: -14.420 Dist. restrs. and SS energy: 2.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -160.678968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.678968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.678968 (E_RNA) where: Base-Base interactions energy: -90.421 where: short stacking energy: -42.589 Base-Backbone interact. energy: -0.455 local terms energy: -69.802350 where: bonds (distance) C4'-P energy: -17.551 bonds (distance) P-C4' energy: -17.002 flat angles C4'-P-C4' energy: -14.131 flat angles P-C4'-P energy: -10.113 tors. eta vs tors. theta energy: -11.005 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: 5, replica: 3 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -186.447131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.447131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.453240 (E_RNA) where: Base-Base interactions energy: -121.818 where: short stacking energy: -52.542 Base-Backbone interact. energy: -0.147 local terms energy: -64.488318 where: bonds (distance) C4'-P energy: -14.353 bonds (distance) P-C4' energy: -18.640 flat angles C4'-P-C4' energy: -15.309 flat angles P-C4'-P energy: -4.352 tors. eta vs tors. theta energy: -11.834 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -171.357472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.357472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.362140 (E_RNA) where: Base-Base interactions energy: -107.003 where: short stacking energy: -50.641 Base-Backbone interact. energy: -0.048 local terms energy: -64.311085 where: bonds (distance) C4'-P energy: -14.063 bonds (distance) P-C4' energy: -13.803 flat angles C4'-P-C4' energy: -16.154 flat angles P-C4'-P energy: -4.920 tors. eta vs tors. theta energy: -15.371 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -154.853027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.853027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.880956 (E_RNA) where: Base-Base interactions energy: -97.321 where: short stacking energy: -42.287 Base-Backbone interact. energy: 1.366 local terms energy: -58.925589 where: bonds (distance) C4'-P energy: -13.058 bonds (distance) P-C4' energy: -16.855 flat angles C4'-P-C4' energy: -13.286 flat angles P-C4'-P energy: -7.315 tors. eta vs tors. theta energy: -8.412 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -136.072346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.072346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.537256 (E_RNA) where: Base-Base interactions energy: -74.991 where: short stacking energy: -35.875 Base-Backbone interact. energy: -0.084 local terms energy: -63.462714 where: bonds (distance) C4'-P energy: -12.533 bonds (distance) P-C4' energy: -16.632 flat angles C4'-P-C4' energy: -17.843 flat angles P-C4'-P energy: -9.364 tors. eta vs tors. theta energy: -7.091 Dist. restrs. and SS energy: 2.465 (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: 9 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -139.587338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.587338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.644055 (E_RNA) where: Base-Base interactions energy: -92.093 where: short stacking energy: -38.097 Base-Backbone interact. energy: -1.250 local terms energy: -46.300860 where: bonds (distance) C4'-P energy: -14.110 bonds (distance) P-C4' energy: -8.568 flat angles C4'-P-C4' energy: -10.932 flat angles P-C4'-P energy: -7.503 tors. eta vs tors. theta energy: -5.188 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: 1 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -102.403611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.403611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.403611 (E_RNA) where: Base-Base interactions energy: -54.256 where: short stacking energy: -22.926 Base-Backbone interact. energy: -1.300 local terms energy: -46.847833 where: bonds (distance) C4'-P energy: -16.920 bonds (distance) P-C4' energy: -11.904 flat angles C4'-P-C4' energy: -9.648 flat angles P-C4'-P energy: -6.618 tors. eta vs tors. theta energy: -1.758 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: 1, replica: 10 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -237.745686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.745686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.274649 (E_RNA) where: Base-Base interactions energy: -164.652 where: short stacking energy: -69.656 Base-Backbone interact. energy: 0.476 local terms energy: -75.098935 where: bonds (distance) C4'-P energy: -17.703 bonds (distance) P-C4' energy: -14.116 flat angles C4'-P-C4' energy: -15.596 flat angles P-C4'-P energy: -10.889 tors. eta vs tors. theta energy: -16.794 Dist. restrs. and SS energy: 1.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -225.281343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.281343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.714320 (E_RNA) where: Base-Base interactions energy: -159.941 where: short stacking energy: -59.061 Base-Backbone interact. energy: 0.248 local terms energy: -67.021543 where: bonds (distance) C4'-P energy: -12.706 bonds (distance) P-C4' energy: -17.368 flat angles C4'-P-C4' energy: -12.094 flat angles P-C4'-P energy: -7.614 tors. eta vs tors. theta energy: -17.239 Dist. restrs. and SS energy: 1.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -224.604027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.604027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.814729 (E_RNA) where: Base-Base interactions energy: -158.229 where: short stacking energy: -66.372 Base-Backbone interact. energy: -0.320 local terms energy: -67.265811 where: bonds (distance) C4'-P energy: -13.525 bonds (distance) P-C4' energy: -15.264 flat angles C4'-P-C4' energy: -14.695 flat angles P-C4'-P energy: -7.383 tors. eta vs tors. theta energy: -16.397 Dist. restrs. and SS energy: 1.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -171.189625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.189625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.189625 (E_RNA) where: Base-Base interactions energy: -103.318 where: short stacking energy: -56.607 Base-Backbone interact. energy: -0.576 local terms energy: -67.295036 where: bonds (distance) C4'-P energy: -17.323 bonds (distance) P-C4' energy: -14.120 flat angles C4'-P-C4' energy: -14.743 flat angles P-C4'-P energy: -8.736 tors. eta vs tors. theta energy: -12.373 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: 5, replica: 3 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -171.441774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.441774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.441774 (E_RNA) where: Base-Base interactions energy: -105.735 where: short stacking energy: -45.880 Base-Backbone interact. energy: -0.110 local terms energy: -65.597070 where: bonds (distance) C4'-P energy: -10.685 bonds (distance) P-C4' energy: -14.803 flat angles C4'-P-C4' energy: -18.277 flat angles P-C4'-P energy: -8.489 tors. eta vs tors. theta energy: -13.344 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -171.485742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.485742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.540922 (E_RNA) where: Base-Base interactions energy: -101.216 where: short stacking energy: -55.431 Base-Backbone interact. energy: -0.135 local terms energy: -70.189897 where: bonds (distance) C4'-P energy: -15.642 bonds (distance) P-C4' energy: -17.947 flat angles C4'-P-C4' energy: -16.304 flat angles P-C4'-P energy: -7.975 tors. eta vs tors. theta energy: -12.323 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: 4 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -149.216216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.216216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.216216 (E_RNA) where: Base-Base interactions energy: -90.386 where: short stacking energy: -47.276 Base-Backbone interact. energy: -0.113 local terms energy: -58.717375 where: bonds (distance) C4'-P energy: -14.627 bonds (distance) P-C4' energy: -12.645 flat angles C4'-P-C4' energy: -13.364 flat angles P-C4'-P energy: -7.554 tors. eta vs tors. theta energy: -10.527 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -136.469611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.469611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.491784 (E_RNA) where: Base-Base interactions energy: -84.050 where: short stacking energy: -44.477 Base-Backbone interact. energy: -0.293 local terms energy: -56.148778 where: bonds (distance) C4'-P energy: -9.899 bonds (distance) P-C4' energy: -13.176 flat angles C4'-P-C4' energy: -15.417 flat angles P-C4'-P energy: -7.150 tors. eta vs tors. theta energy: -10.508 Dist. restrs. and SS energy: 4.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -142.498664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.498664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.498664 (E_RNA) where: Base-Base interactions energy: -83.514 where: short stacking energy: -43.543 Base-Backbone interact. energy: -0.152 local terms energy: -58.832750 where: bonds (distance) C4'-P energy: -8.671 bonds (distance) P-C4' energy: -14.446 flat angles C4'-P-C4' energy: -14.101 flat angles P-C4'-P energy: -11.556 tors. eta vs tors. theta energy: -10.059 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: 10, replica: 1 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -99.950528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.950528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.706913 (E_RNA) where: Base-Base interactions energy: -54.820 where: short stacking energy: -29.819 Base-Backbone interact. energy: -0.274 local terms energy: -47.612842 where: bonds (distance) C4'-P energy: -12.519 bonds (distance) P-C4' energy: -12.875 flat angles C4'-P-C4' energy: -12.333 flat angles P-C4'-P energy: -7.271 tors. eta vs tors. theta energy: -2.614 Dist. restrs. and SS energy: 2.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -233.769067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.769067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.576395 (E_RNA) where: Base-Base interactions energy: -157.634 where: short stacking energy: -57.002 Base-Backbone interact. energy: -0.317 local terms energy: -76.625528 where: bonds (distance) C4'-P energy: -17.819 bonds (distance) P-C4' energy: -16.846 flat angles C4'-P-C4' energy: -14.870 flat angles P-C4'-P energy: -10.987 tors. eta vs tors. theta energy: -16.104 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -236.625982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.625982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.319078 (E_RNA) where: Base-Base interactions energy: -168.094 where: short stacking energy: -65.447 Base-Backbone interact. energy: -0.048 local terms energy: -70.176978 where: bonds (distance) C4'-P energy: -16.016 bonds (distance) P-C4' energy: -16.819 flat angles C4'-P-C4' energy: -11.453 flat angles P-C4'-P energy: -9.640 tors. eta vs tors. theta energy: -16.249 Dist. restrs. and SS energy: 1.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -226.550044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.550044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.842445 (E_RNA) where: Base-Base interactions energy: -157.127 where: short stacking energy: -61.760 Base-Backbone interact. energy: -0.738 local terms energy: -69.976825 where: bonds (distance) C4'-P energy: -16.134 bonds (distance) P-C4' energy: -16.926 flat angles C4'-P-C4' energy: -11.351 flat angles P-C4'-P energy: -10.369 tors. eta vs tors. theta energy: -15.196 Dist. restrs. and SS energy: 1.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -159.844740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.844740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.959264 (E_RNA) where: Base-Base interactions energy: -96.378 where: short stacking energy: -53.133 Base-Backbone interact. energy: 3.490 local terms energy: -67.071521 where: bonds (distance) C4'-P energy: -16.267 bonds (distance) P-C4' energy: -14.794 flat angles C4'-P-C4' energy: -11.838 flat angles P-C4'-P energy: -10.413 tors. eta vs tors. theta energy: -13.759 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: 5, replica: 6 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -183.605004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.605004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.605004 (E_RNA) where: Base-Base interactions energy: -117.818 where: short stacking energy: -53.366 Base-Backbone interact. energy: -0.108 local terms energy: -65.678988 where: bonds (distance) C4'-P energy: -14.529 bonds (distance) P-C4' energy: -14.416 flat angles C4'-P-C4' energy: -14.445 flat angles P-C4'-P energy: -9.877 tors. eta vs tors. theta energy: -12.412 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: 3 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -153.577066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.577066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.577066 (E_RNA) where: Base-Base interactions energy: -95.606 where: short stacking energy: -47.229 Base-Backbone interact. energy: -0.168 local terms energy: -57.802541 where: bonds (distance) C4'-P energy: -8.964 bonds (distance) P-C4' energy: -17.333 flat angles C4'-P-C4' energy: -14.056 flat angles P-C4'-P energy: -8.533 tors. eta vs tors. theta energy: -8.917 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: 9 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -143.517974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.517974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.555895 (E_RNA) where: Base-Base interactions energy: -85.551 where: short stacking energy: -40.438 Base-Backbone interact. energy: -1.019 local terms energy: -56.986208 where: bonds (distance) C4'-P energy: -11.220 bonds (distance) P-C4' energy: -12.130 flat angles C4'-P-C4' energy: -17.497 flat angles P-C4'-P energy: -7.904 tors. eta vs tors. theta energy: -8.235 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: 88 Temperature: 1.250000 Total energy: -131.425520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.425520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.462692 (E_RNA) where: Base-Base interactions energy: -68.158 where: short stacking energy: -33.081 Base-Backbone interact. energy: -0.851 local terms energy: -62.453823 where: bonds (distance) C4'-P energy: -16.697 bonds (distance) P-C4' energy: -16.536 flat angles C4'-P-C4' energy: -12.137 flat angles P-C4'-P energy: -10.043 tors. eta vs tors. theta energy: -7.042 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: 88 Temperature: 1.300000 Total energy: -133.407723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.407723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.407723 (E_RNA) where: Base-Base interactions energy: -71.679 where: short stacking energy: -34.273 Base-Backbone interact. energy: -0.368 local terms energy: -61.360349 where: bonds (distance) C4'-P energy: -13.973 bonds (distance) P-C4' energy: -17.443 flat angles C4'-P-C4' energy: -17.301 flat angles P-C4'-P energy: -5.484 tors. eta vs tors. theta energy: -7.159 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: 10, replica: 7 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -124.722954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.722954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.722954 (E_RNA) where: Base-Base interactions energy: -77.771 where: short stacking energy: -35.204 Base-Backbone interact. energy: -0.331 local terms energy: -46.620723 where: bonds (distance) C4'-P energy: -15.100 bonds (distance) P-C4' energy: -16.181 flat angles C4'-P-C4' energy: -11.895 flat angles P-C4'-P energy: -1.564 tors. eta vs tors. theta energy: -1.881 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: 1, replica: 8 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -231.814547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.814547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.047272 (E_RNA) where: Base-Base interactions energy: -157.402 where: short stacking energy: -66.507 Base-Backbone interact. energy: 0.141 local terms energy: -75.785965 where: bonds (distance) C4'-P energy: -13.973 bonds (distance) P-C4' energy: -17.290 flat angles C4'-P-C4' energy: -15.084 flat angles P-C4'-P energy: -10.707 tors. eta vs tors. theta energy: -18.732 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -229.581651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.581651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.530211 (E_RNA) where: Base-Base interactions energy: -158.587 where: short stacking energy: -53.018 Base-Backbone interact. energy: -0.263 local terms energy: -72.679542 where: bonds (distance) C4'-P energy: -16.039 bonds (distance) P-C4' energy: -19.595 flat angles C4'-P-C4' energy: -15.158 flat angles P-C4'-P energy: -10.159 tors. eta vs tors. theta energy: -11.728 Dist. restrs. and SS energy: 1.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -229.150378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.150378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.630321 (E_RNA) where: Base-Base interactions energy: -157.336 where: short stacking energy: -65.946 Base-Backbone interact. energy: 1.086 local terms energy: -74.380675 where: bonds (distance) C4'-P energy: -15.746 bonds (distance) P-C4' energy: -14.079 flat angles C4'-P-C4' energy: -16.883 flat angles P-C4'-P energy: -9.237 tors. eta vs tors. theta energy: -18.436 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: 4, replica: 6 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -162.356931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.356931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.356931 (E_RNA) where: Base-Base interactions energy: -98.007 where: short stacking energy: -50.073 Base-Backbone interact. energy: -0.139 local terms energy: -64.211427 where: bonds (distance) C4'-P energy: -16.751 bonds (distance) P-C4' energy: -14.901 flat angles C4'-P-C4' energy: -13.933 flat angles P-C4'-P energy: -10.328 tors. eta vs tors. theta energy: -8.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -164.988775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.988775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.078893 (E_RNA) where: Base-Base interactions energy: -90.355 where: short stacking energy: -51.852 Base-Backbone interact. energy: -0.030 local terms energy: -74.693556 where: bonds (distance) C4'-P energy: -17.194 bonds (distance) P-C4' energy: -14.803 flat angles C4'-P-C4' energy: -13.937 flat angles P-C4'-P energy: -11.060 tors. eta vs tors. theta energy: -17.700 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: 3 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -158.563327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.563327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.725013 (E_RNA) where: Base-Base interactions energy: -90.590 where: short stacking energy: -38.475 Base-Backbone interact. energy: -0.114 local terms energy: -68.020559 where: bonds (distance) C4'-P energy: -13.932 bonds (distance) P-C4' energy: -15.985 flat angles C4'-P-C4' energy: -13.964 flat angles P-C4'-P energy: -13.491 tors. eta vs tors. theta energy: -10.649 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: 9 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -141.981632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.981632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.981632 (E_RNA) where: Base-Base interactions energy: -94.474 where: short stacking energy: -35.959 Base-Backbone interact. energy: -0.295 local terms energy: -47.212008 where: bonds (distance) C4'-P energy: -5.813 bonds (distance) P-C4' energy: -16.579 flat angles C4'-P-C4' energy: -11.066 flat angles P-C4'-P energy: -6.499 tors. eta vs tors. theta energy: -7.255 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: 8, replica: 1 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -136.620572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.620572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.654791 (E_RNA) where: Base-Base interactions energy: -76.095 where: short stacking energy: -40.763 Base-Backbone interact. energy: 0.893 local terms energy: -61.452581 where: bonds (distance) C4'-P energy: -17.874 bonds (distance) P-C4' energy: -16.143 flat angles C4'-P-C4' energy: -13.324 flat angles P-C4'-P energy: -6.879 tors. eta vs tors. theta energy: -7.233 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: 4 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -137.567124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.567124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.617369 (E_RNA) where: Base-Base interactions energy: -84.000 where: short stacking energy: -35.510 Base-Backbone interact. energy: 0.266 local terms energy: -53.883125 where: bonds (distance) C4'-P energy: -9.548 bonds (distance) P-C4' energy: -11.069 flat angles C4'-P-C4' energy: -13.434 flat angles P-C4'-P energy: -11.310 tors. eta vs tors. theta energy: -8.522 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: 10, replica: 7 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -123.593858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.593858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.675489 (E_RNA) where: Base-Base interactions energy: -72.651 where: short stacking energy: -32.185 Base-Backbone interact. energy: -0.485 local terms energy: -50.539341 where: bonds (distance) C4'-P energy: -10.026 bonds (distance) P-C4' energy: -11.803 flat angles C4'-P-C4' energy: -13.261 flat angles P-C4'-P energy: -7.756 tors. eta vs tors. theta energy: -7.694 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -231.575864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.575864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.525620 (E_RNA) where: Base-Base interactions energy: -169.849 where: short stacking energy: -55.133 Base-Backbone interact. energy: -0.202 local terms energy: -62.474484 where: bonds (distance) C4'-P energy: -14.623 bonds (distance) P-C4' energy: -13.175 flat angles C4'-P-C4' energy: -15.084 flat angles P-C4'-P energy: -6.951 tors. eta vs tors. theta energy: -12.643 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -231.126527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.126527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.742475 (E_RNA) where: Base-Base interactions energy: -160.554 where: short stacking energy: -63.943 Base-Backbone interact. energy: -0.544 local terms energy: -71.644712 where: bonds (distance) C4'-P energy: -14.126 bonds (distance) P-C4' energy: -17.874 flat angles C4'-P-C4' energy: -13.562 flat angles P-C4'-P energy: -10.856 tors. eta vs tors. theta energy: -15.226 Dist. restrs. and SS energy: 1.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -213.260884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.260884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.041550 (E_RNA) where: Base-Base interactions energy: -150.482 where: short stacking energy: -60.756 Base-Backbone interact. energy: 0.024 local terms energy: -64.582948 where: bonds (distance) C4'-P energy: -13.114 bonds (distance) P-C4' energy: -15.057 flat angles C4'-P-C4' energy: -13.437 flat angles P-C4'-P energy: -11.111 tors. eta vs tors. theta energy: -11.864 Dist. restrs. and SS energy: 1.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -155.322635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.322635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.374213 (E_RNA) where: Base-Base interactions energy: -90.228 where: short stacking energy: -44.839 Base-Backbone interact. energy: 0.037 local terms energy: -65.182857 where: bonds (distance) C4'-P energy: -13.585 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -15.314 flat angles P-C4'-P energy: -9.195 tors. eta vs tors. theta energy: -10.646 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -158.830778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.830778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.837962 (E_RNA) where: Base-Base interactions energy: -90.245 where: short stacking energy: -51.258 Base-Backbone interact. energy: -0.393 local terms energy: -68.200067 where: bonds (distance) C4'-P energy: -16.136 bonds (distance) P-C4' energy: -14.517 flat angles C4'-P-C4' energy: -17.889 flat angles P-C4'-P energy: -11.443 tors. eta vs tors. theta energy: -8.216 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: 90 Temperature: 1.150000 Total energy: -154.144872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.144872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.186532 (E_RNA) where: Base-Base interactions energy: -89.034 where: short stacking energy: -46.392 Base-Backbone interact. energy: -0.511 local terms energy: -64.641948 where: bonds (distance) C4'-P energy: -13.922 bonds (distance) P-C4' energy: -18.125 flat angles C4'-P-C4' energy: -16.551 flat angles P-C4'-P energy: -6.369 tors. eta vs tors. theta energy: -9.675 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: 1 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -140.542718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.542718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.542718 (E_RNA) where: Base-Base interactions energy: -84.773 where: short stacking energy: -44.781 Base-Backbone interact. energy: -0.243 local terms energy: -55.525766 where: bonds (distance) C4'-P energy: -12.864 bonds (distance) P-C4' energy: -14.162 flat angles C4'-P-C4' energy: -10.577 flat angles P-C4'-P energy: -6.543 tors. eta vs tors. theta energy: -11.379 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: 8, replica: 9 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -155.123900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.123900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.403577 (E_RNA) where: Base-Base interactions energy: -94.646 where: short stacking energy: -45.231 Base-Backbone interact. energy: -0.037 local terms energy: -60.719907 where: bonds (distance) C4'-P energy: -13.994 bonds (distance) P-C4' energy: -11.383 flat angles C4'-P-C4' energy: -14.206 flat angles P-C4'-P energy: -10.924 tors. eta vs tors. theta energy: -10.213 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: 4 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -152.065983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.065983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.152039 (E_RNA) where: Base-Base interactions energy: -91.543 where: short stacking energy: -44.127 Base-Backbone interact. energy: -0.102 local terms energy: -60.507585 where: bonds (distance) C4'-P energy: -14.186 bonds (distance) P-C4' energy: -13.763 flat angles C4'-P-C4' energy: -10.086 flat angles P-C4'-P energy: -10.480 tors. eta vs tors. theta energy: -11.993 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -119.612377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.612377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.612377 (E_RNA) where: Base-Base interactions energy: -68.794 where: short stacking energy: -27.359 Base-Backbone interact. energy: -0.855 local terms energy: -49.963797 where: bonds (distance) C4'-P energy: -14.586 bonds (distance) P-C4' energy: -11.224 flat angles C4'-P-C4' energy: -10.748 flat angles P-C4'-P energy: -7.906 tors. eta vs tors. theta energy: -5.500 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: 2 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -240.899975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.899975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.461103 (E_RNA) where: Base-Base interactions energy: -166.936 where: short stacking energy: -62.268 Base-Backbone interact. energy: -0.288 local terms energy: -75.237033 where: bonds (distance) C4'-P energy: -14.915 bonds (distance) P-C4' energy: -15.754 flat angles C4'-P-C4' energy: -15.420 flat angles P-C4'-P energy: -13.177 tors. eta vs tors. theta energy: -15.972 Dist. restrs. and SS energy: 1.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -221.827174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.827174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.958063 (E_RNA) where: Base-Base interactions energy: -146.290 where: short stacking energy: -62.796 Base-Backbone interact. energy: -0.265 local terms energy: -76.402877 where: bonds (distance) C4'-P energy: -15.162 bonds (distance) P-C4' energy: -17.319 flat angles C4'-P-C4' energy: -16.655 flat angles P-C4'-P energy: -9.518 tors. eta vs tors. theta energy: -17.750 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -223.736541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.736541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.427888 (E_RNA) where: Base-Base interactions energy: -153.122 where: short stacking energy: -63.711 Base-Backbone interact. energy: -0.476 local terms energy: -71.830101 where: bonds (distance) C4'-P energy: -14.139 bonds (distance) P-C4' energy: -15.830 flat angles C4'-P-C4' energy: -16.461 flat angles P-C4'-P energy: -9.291 tors. eta vs tors. theta energy: -16.109 Dist. restrs. and SS energy: 1.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -170.513286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.513286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.513286 (E_RNA) where: Base-Base interactions energy: -99.280 where: short stacking energy: -51.405 Base-Backbone interact. energy: -0.165 local terms energy: -71.068640 where: bonds (distance) C4'-P energy: -14.763 bonds (distance) P-C4' energy: -16.528 flat angles C4'-P-C4' energy: -17.980 flat angles P-C4'-P energy: -7.953 tors. eta vs tors. theta energy: -13.844 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: 5, replica: 6 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -175.448746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.448746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.740474 (E_RNA) where: Base-Base interactions energy: -107.671 where: short stacking energy: -53.848 Base-Backbone interact. energy: -0.177 local terms energy: -67.893325 where: bonds (distance) C4'-P energy: -14.423 bonds (distance) P-C4' energy: -15.152 flat angles C4'-P-C4' energy: -13.635 flat angles P-C4'-P energy: -7.079 tors. eta vs tors. theta energy: -17.604 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: 6, replica: 5 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -166.404040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.404040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.989309 (E_RNA) where: Base-Base interactions energy: -104.147 where: short stacking energy: -54.440 Base-Backbone interact. energy: -0.067 local terms energy: -62.775113 where: bonds (distance) C4'-P energy: -14.916 bonds (distance) P-C4' energy: -15.727 flat angles C4'-P-C4' energy: -12.187 flat angles P-C4'-P energy: -6.031 tors. eta vs tors. theta energy: -13.914 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -133.598943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.598943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.743717 (E_RNA) where: Base-Base interactions energy: -81.609 where: short stacking energy: -40.860 Base-Backbone interact. energy: -0.985 local terms energy: -52.149738 where: bonds (distance) C4'-P energy: -14.856 bonds (distance) P-C4' energy: -10.186 flat angles C4'-P-C4' energy: -13.646 flat angles P-C4'-P energy: -4.055 tors. eta vs tors. theta energy: -9.407 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -137.744882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.744882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.744882 (E_RNA) where: Base-Base interactions energy: -80.831 where: short stacking energy: -38.217 Base-Backbone interact. energy: -0.434 local terms energy: -56.480355 where: bonds (distance) C4'-P energy: -13.128 bonds (distance) P-C4' energy: -14.680 flat angles C4'-P-C4' energy: -13.363 flat angles P-C4'-P energy: -8.345 tors. eta vs tors. theta energy: -6.965 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: 9, replica: 9 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -149.128058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.128058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.193933 (E_RNA) where: Base-Base interactions energy: -101.826 where: short stacking energy: -44.627 Base-Backbone interact. energy: -0.070 local terms energy: -47.297827 where: bonds (distance) C4'-P energy: -8.384 bonds (distance) P-C4' energy: -11.972 flat angles C4'-P-C4' energy: -13.559 flat angles P-C4'-P energy: -7.097 tors. eta vs tors. theta energy: -6.286 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: 7 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -126.153441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.153441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.153441 (E_RNA) where: Base-Base interactions energy: -77.370 where: short stacking energy: -30.734 Base-Backbone interact. energy: -0.332 local terms energy: -48.450715 where: bonds (distance) C4'-P energy: -7.288 bonds (distance) P-C4' energy: -14.089 flat angles C4'-P-C4' energy: -12.774 flat angles P-C4'-P energy: -10.006 tors. eta vs tors. theta energy: -4.293 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: 1, replica: 2 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -239.330048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.330048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.952707 (E_RNA) where: Base-Base interactions energy: -163.965 where: short stacking energy: -64.691 Base-Backbone interact. energy: 0.292 local terms energy: -77.280230 where: bonds (distance) C4'-P energy: -16.441 bonds (distance) P-C4' energy: -15.853 flat angles C4'-P-C4' energy: -17.510 flat angles P-C4'-P energy: -8.667 tors. eta vs tors. theta energy: -18.809 Dist. restrs. and SS energy: 1.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -216.840909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.840909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.070387 (E_RNA) where: Base-Base interactions energy: -157.219 where: short stacking energy: -61.483 Base-Backbone interact. energy: 0.238 local terms energy: -62.089154 where: bonds (distance) C4'-P energy: -10.822 bonds (distance) P-C4' energy: -8.664 flat angles C4'-P-C4' energy: -16.393 flat angles P-C4'-P energy: -10.721 tors. eta vs tors. theta energy: -15.489 Dist. restrs. and SS energy: 2.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -225.983984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.983984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.305928 (E_RNA) where: Base-Base interactions energy: -150.561 where: short stacking energy: -68.126 Base-Backbone interact. energy: -0.666 local terms energy: -76.079308 where: bonds (distance) C4'-P energy: -15.903 bonds (distance) P-C4' energy: -14.763 flat angles C4'-P-C4' energy: -14.848 flat angles P-C4'-P energy: -12.436 tors. eta vs tors. theta energy: -18.130 Dist. restrs. and SS energy: 1.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -170.784356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.784356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.784356 (E_RNA) where: Base-Base interactions energy: -112.640 where: short stacking energy: -52.249 Base-Backbone interact. energy: -0.117 local terms energy: -58.027130 where: bonds (distance) C4'-P energy: -7.488 bonds (distance) P-C4' energy: -15.115 flat angles C4'-P-C4' energy: -12.670 flat angles P-C4'-P energy: -9.226 tors. eta vs tors. theta energy: -13.528 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: 5, replica: 5 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -169.704618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.704618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.874538 (E_RNA) where: Base-Base interactions energy: -107.607 where: short stacking energy: -47.727 Base-Backbone interact. energy: 1.449 local terms energy: -63.716505 where: bonds (distance) C4'-P energy: -11.216 bonds (distance) P-C4' energy: -14.678 flat angles C4'-P-C4' energy: -13.326 flat angles P-C4'-P energy: -10.321 tors. eta vs tors. theta energy: -14.176 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: 6 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -159.083781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.083781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.286260 (E_RNA) where: Base-Base interactions energy: -94.754 where: short stacking energy: -46.183 Base-Backbone interact. energy: -0.069 local terms energy: -65.463546 where: bonds (distance) C4'-P energy: -12.988 bonds (distance) P-C4' energy: -11.736 flat angles C4'-P-C4' energy: -13.623 flat angles P-C4'-P energy: -11.915 tors. eta vs tors. theta energy: -15.202 Dist. restrs. and SS energy: 1.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -151.245838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.245838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.268179 (E_RNA) where: Base-Base interactions energy: -96.903 where: short stacking energy: -48.277 Base-Backbone interact. energy: -0.283 local terms energy: -54.082650 where: bonds (distance) C4'-P energy: -12.837 bonds (distance) P-C4' energy: -15.704 flat angles C4'-P-C4' energy: -10.905 flat angles P-C4'-P energy: -5.657 tors. eta vs tors. theta energy: -8.979 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: 1 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -139.440450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.440450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.626742 (E_RNA) where: Base-Base interactions energy: -84.172 where: short stacking energy: -45.078 Base-Backbone interact. energy: 0.361 local terms energy: -55.816063 where: bonds (distance) C4'-P energy: -11.970 bonds (distance) P-C4' energy: -12.121 flat angles C4'-P-C4' energy: -14.998 flat angles P-C4'-P energy: -6.914 tors. eta vs tors. theta energy: -9.813 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: 9, replica: 7 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -138.652904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.652904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.652904 (E_RNA) where: Base-Base interactions energy: -77.783 where: short stacking energy: -32.010 Base-Backbone interact. energy: -0.285 local terms energy: -60.585042 where: bonds (distance) C4'-P energy: -16.097 bonds (distance) P-C4' energy: -15.991 flat angles C4'-P-C4' energy: -14.887 flat angles P-C4'-P energy: -9.732 tors. eta vs tors. theta energy: -3.878 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: 10, replica: 9 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -130.878039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.878039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.925458 (E_RNA) where: Base-Base interactions energy: -79.550 where: short stacking energy: -35.103 Base-Backbone interact. energy: -0.175 local terms energy: -51.200655 where: bonds (distance) C4'-P energy: -16.417 bonds (distance) P-C4' energy: -6.941 flat angles C4'-P-C4' energy: -15.436 flat angles P-C4'-P energy: -4.703 tors. eta vs tors. theta energy: -7.704 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: 2 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -232.110208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.110208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.612769 (E_RNA) where: Base-Base interactions energy: -164.951 where: short stacking energy: -61.993 Base-Backbone interact. energy: -0.725 local terms energy: -67.936710 where: bonds (distance) C4'-P energy: -17.099 bonds (distance) P-C4' energy: -16.256 flat angles C4'-P-C4' energy: -7.332 flat angles P-C4'-P energy: -11.616 tors. eta vs tors. theta energy: -15.634 Dist. restrs. and SS energy: 1.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -233.292351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.292351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.565663 (E_RNA) where: Base-Base interactions energy: -161.140 where: short stacking energy: -65.588 Base-Backbone interact. energy: 0.142 local terms energy: -73.567919 where: bonds (distance) C4'-P energy: -14.620 bonds (distance) P-C4' energy: -14.511 flat angles C4'-P-C4' energy: -15.311 flat angles P-C4'-P energy: -12.695 tors. eta vs tors. theta energy: -16.430 Dist. restrs. and SS energy: 1.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -218.570960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.570960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.058600 (E_RNA) where: Base-Base interactions energy: -144.548 where: short stacking energy: -59.540 Base-Backbone interact. energy: -0.009 local terms energy: -75.501737 where: bonds (distance) C4'-P energy: -15.617 bonds (distance) P-C4' energy: -11.649 flat angles C4'-P-C4' energy: -17.181 flat angles P-C4'-P energy: -13.335 tors. eta vs tors. theta energy: -17.719 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -168.628149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.628149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.646542 (E_RNA) where: Base-Base interactions energy: -107.308 where: short stacking energy: -51.884 Base-Backbone interact. energy: -1.385 local terms energy: -59.953344 where: bonds (distance) C4'-P energy: -14.019 bonds (distance) P-C4' energy: -12.664 flat angles C4'-P-C4' energy: -15.178 flat angles P-C4'-P energy: -9.783 tors. eta vs tors. theta energy: -8.309 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: 3 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -183.193962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.193962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.193962 (E_RNA) where: Base-Base interactions energy: -107.759 where: short stacking energy: -59.660 Base-Backbone interact. energy: -0.496 local terms energy: -74.939481 where: bonds (distance) C4'-P energy: -12.309 bonds (distance) P-C4' energy: -18.232 flat angles C4'-P-C4' energy: -17.913 flat angles P-C4'-P energy: -7.234 tors. eta vs tors. theta energy: -19.252 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: 6 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -164.572213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.572213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.615043 (E_RNA) where: Base-Base interactions energy: -98.688 where: short stacking energy: -45.660 Base-Backbone interact. energy: -0.083 local terms energy: -65.844278 where: bonds (distance) C4'-P energy: -13.994 bonds (distance) P-C4' energy: -14.994 flat angles C4'-P-C4' energy: -15.651 flat angles P-C4'-P energy: -10.243 tors. eta vs tors. theta energy: -10.962 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: 4 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -154.935293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.935293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.884278 (E_RNA) where: Base-Base interactions energy: -93.184 where: short stacking energy: -44.233 Base-Backbone interact. energy: -0.247 local terms energy: -62.453459 where: bonds (distance) C4'-P energy: -12.297 bonds (distance) P-C4' energy: -17.305 flat angles C4'-P-C4' energy: -12.747 flat angles P-C4'-P energy: -8.585 tors. eta vs tors. theta energy: -11.520 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -136.158760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.158760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.178588 (E_RNA) where: Base-Base interactions energy: -79.422 where: short stacking energy: -33.278 Base-Backbone interact. energy: 0.063 local terms energy: -56.820419 where: bonds (distance) C4'-P energy: -14.909 bonds (distance) P-C4' energy: -15.024 flat angles C4'-P-C4' energy: -11.895 flat angles P-C4'-P energy: -8.886 tors. eta vs tors. theta energy: -6.107 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: 7 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -118.333055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.333055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.333055 (E_RNA) where: Base-Base interactions energy: -62.478 where: short stacking energy: -31.157 Base-Backbone interact. energy: -0.023 local terms energy: -55.831478 where: bonds (distance) C4'-P energy: -15.293 bonds (distance) P-C4' energy: -12.178 flat angles C4'-P-C4' energy: -14.371 flat angles P-C4'-P energy: -8.721 tors. eta vs tors. theta energy: -5.267 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: 10, replica: 9 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -144.168373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.168373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.206938 (E_RNA) where: Base-Base interactions energy: -91.821 where: short stacking energy: -31.784 Base-Backbone interact. energy: -0.070 local terms energy: -52.315912 where: bonds (distance) C4'-P energy: -14.569 bonds (distance) P-C4' energy: -14.288 flat angles C4'-P-C4' energy: -11.236 flat angles P-C4'-P energy: -7.831 tors. eta vs tors. theta energy: -4.392 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: 2 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -227.390565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.390565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.467682 (E_RNA) where: Base-Base interactions energy: -161.150 where: short stacking energy: -64.487 Base-Backbone interact. energy: -0.223 local terms energy: -66.094708 where: bonds (distance) C4'-P energy: -9.174 bonds (distance) P-C4' energy: -16.304 flat angles C4'-P-C4' energy: -15.183 flat angles P-C4'-P energy: -12.252 tors. eta vs tors. theta energy: -13.182 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: 10 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -233.607821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.607821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.378603 (E_RNA) where: Base-Base interactions energy: -159.711 where: short stacking energy: -67.111 Base-Backbone interact. energy: -0.302 local terms energy: -75.365763 where: bonds (distance) C4'-P energy: -16.929 bonds (distance) P-C4' energy: -16.435 flat angles C4'-P-C4' energy: -15.541 flat angles P-C4'-P energy: -9.561 tors. eta vs tors. theta energy: -16.899 Dist. restrs. and SS energy: 1.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -231.874413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.874413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.710870 (E_RNA) where: Base-Base interactions energy: -161.373 where: short stacking energy: -67.291 Base-Backbone interact. energy: -0.362 local terms energy: -71.975892 where: bonds (distance) C4'-P energy: -14.685 bonds (distance) P-C4' energy: -16.715 flat angles C4'-P-C4' energy: -16.363 flat angles P-C4'-P energy: -7.860 tors. eta vs tors. theta energy: -16.352 Dist. restrs. and SS energy: 1.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -173.614704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.614704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.563329 (E_RNA) where: Base-Base interactions energy: -104.550 where: short stacking energy: -45.513 Base-Backbone interact. energy: -1.021 local terms energy: -68.992140 where: bonds (distance) C4'-P energy: -14.139 bonds (distance) P-C4' energy: -17.749 flat angles C4'-P-C4' energy: -13.019 flat angles P-C4'-P energy: -13.554 tors. eta vs tors. theta energy: -10.532 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -165.869122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.869122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.869162 (E_RNA) where: Base-Base interactions energy: -98.830 where: short stacking energy: -45.277 Base-Backbone interact. energy: -0.386 local terms energy: -66.653682 where: bonds (distance) C4'-P energy: -15.799 bonds (distance) P-C4' energy: -16.600 flat angles C4'-P-C4' energy: -12.921 flat angles P-C4'-P energy: -8.371 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: 6, replica: 3 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -176.612400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.612400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.612400 (E_RNA) where: Base-Base interactions energy: -110.085 where: short stacking energy: -53.404 Base-Backbone interact. energy: -0.164 local terms energy: -66.363257 where: bonds (distance) C4'-P energy: -13.310 bonds (distance) P-C4' energy: -17.097 flat angles C4'-P-C4' energy: -13.969 flat angles P-C4'-P energy: -6.136 tors. eta vs tors. theta energy: -15.852 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -157.114658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.114658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.114658 (E_RNA) where: Base-Base interactions energy: -99.723 where: short stacking energy: -55.141 Base-Backbone interact. energy: -0.151 local terms energy: -57.240872 where: bonds (distance) C4'-P energy: -10.570 bonds (distance) P-C4' energy: -16.164 flat angles C4'-P-C4' energy: -9.208 flat angles P-C4'-P energy: -10.336 tors. eta vs tors. theta energy: -10.963 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: 4 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -149.101586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.101586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.101586 (E_RNA) where: Base-Base interactions energy: -84.450 where: short stacking energy: -40.262 Base-Backbone interact. energy: -0.443 local terms energy: -64.207989 where: bonds (distance) C4'-P energy: -14.056 bonds (distance) P-C4' energy: -16.397 flat angles C4'-P-C4' energy: -12.779 flat angles P-C4'-P energy: -8.780 tors. eta vs tors. theta energy: -12.196 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: 9, replica: 9 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -135.190015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.190015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.190015 (E_RNA) where: Base-Base interactions energy: -78.930 where: short stacking energy: -39.796 Base-Backbone interact. energy: 0.520 local terms energy: -56.779590 where: bonds (distance) C4'-P energy: -12.740 bonds (distance) P-C4' energy: -11.250 flat angles C4'-P-C4' energy: -16.840 flat angles P-C4'-P energy: -6.771 tors. eta vs tors. theta energy: -9.179 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: 10, replica: 7 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -121.646027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.646027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.646027 (E_RNA) where: Base-Base interactions energy: -67.622 where: short stacking energy: -24.633 Base-Backbone interact. energy: 0.729 local terms energy: -54.753237 where: bonds (distance) C4'-P energy: -14.500 bonds (distance) P-C4' energy: -17.077 flat angles C4'-P-C4' energy: -10.041 flat angles P-C4'-P energy: -6.376 tors. eta vs tors. theta energy: -6.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -230.363083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.363083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.265883 (E_RNA) where: Base-Base interactions energy: -160.365 where: short stacking energy: -60.103 Base-Backbone interact. energy: -0.236 local terms energy: -71.664528 where: bonds (distance) C4'-P energy: -15.608 bonds (distance) P-C4' energy: -15.303 flat angles C4'-P-C4' energy: -15.480 flat angles P-C4'-P energy: -9.929 tors. eta vs tors. theta energy: -15.344 Dist. restrs. and SS energy: 1.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -231.489360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.489360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.705599 (E_RNA) where: Base-Base interactions energy: -161.128 where: short stacking energy: -62.539 Base-Backbone interact. energy: -0.262 local terms energy: -72.315301 where: bonds (distance) C4'-P energy: -12.429 bonds (distance) P-C4' energy: -17.237 flat angles C4'-P-C4' energy: -16.754 flat angles P-C4'-P energy: -9.664 tors. eta vs tors. theta energy: -16.230 Dist. restrs. and SS energy: 2.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -226.303936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.303936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.988116 (E_RNA) where: Base-Base interactions energy: -161.131 where: short stacking energy: -65.209 Base-Backbone interact. energy: -0.388 local terms energy: -66.469270 where: bonds (distance) C4'-P energy: -11.464 bonds (distance) P-C4' energy: -15.626 flat angles C4'-P-C4' energy: -17.106 flat angles P-C4'-P energy: -6.343 tors. eta vs tors. theta energy: -15.931 Dist. restrs. and SS energy: 1.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -161.900697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.900697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.900697 (E_RNA) where: Base-Base interactions energy: -90.120 where: short stacking energy: -51.869 Base-Backbone interact. energy: 0.470 local terms energy: -72.250235 where: bonds (distance) C4'-P energy: -15.753 bonds (distance) P-C4' energy: -16.893 flat angles C4'-P-C4' energy: -13.582 flat angles P-C4'-P energy: -11.874 tors. eta vs tors. theta energy: -14.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -195.524940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.524940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.542837 (E_RNA) where: Base-Base interactions energy: -121.260 where: short stacking energy: -64.211 Base-Backbone interact. energy: -0.148 local terms energy: -74.135535 where: bonds (distance) C4'-P energy: -14.225 bonds (distance) P-C4' energy: -17.960 flat angles C4'-P-C4' energy: -16.528 flat angles P-C4'-P energy: -10.302 tors. eta vs tors. theta energy: -15.121 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -164.488562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.488562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.488562 (E_RNA) where: Base-Base interactions energy: -104.716 where: short stacking energy: -49.318 Base-Backbone interact. energy: -0.187 local terms energy: -59.585566 where: bonds (distance) C4'-P energy: -10.259 bonds (distance) P-C4' energy: -13.285 flat angles C4'-P-C4' energy: -15.832 flat angles P-C4'-P energy: -9.985 tors. eta vs tors. theta energy: -10.223 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: 7, replica: 3 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -162.597652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.597652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.641636 (E_RNA) where: Base-Base interactions energy: -102.128 where: short stacking energy: -42.365 Base-Backbone interact. energy: -0.296 local terms energy: -60.218289 where: bonds (distance) C4'-P energy: -13.591 bonds (distance) P-C4' energy: -16.920 flat angles C4'-P-C4' energy: -12.269 flat angles P-C4'-P energy: -8.237 tors. eta vs tors. theta energy: -9.201 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: 95 Temperature: 1.250000 Total energy: -149.287380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.287380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.011953 (E_RNA) where: Base-Base interactions energy: -85.448 where: short stacking energy: -48.556 Base-Backbone interact. energy: -0.015 local terms energy: -64.549187 where: bonds (distance) C4'-P energy: -10.533 bonds (distance) P-C4' energy: -17.395 flat angles C4'-P-C4' energy: -17.622 flat angles P-C4'-P energy: -7.917 tors. eta vs tors. theta energy: -11.082 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -144.727820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.727820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.811381 (E_RNA) where: Base-Base interactions energy: -86.084 where: short stacking energy: -38.022 Base-Backbone interact. energy: -0.069 local terms energy: -58.657560 where: bonds (distance) C4'-P energy: -12.317 bonds (distance) P-C4' energy: -16.227 flat angles C4'-P-C4' energy: -12.212 flat angles P-C4'-P energy: -2.824 tors. eta vs tors. theta energy: -15.078 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: 7 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -130.529208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.529208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.068578 (E_RNA) where: Base-Base interactions energy: -80.187 where: short stacking energy: -29.318 Base-Backbone interact. energy: 0.003 local terms energy: -51.884551 where: bonds (distance) C4'-P energy: -14.641 bonds (distance) P-C4' energy: -10.351 flat angles C4'-P-C4' energy: -11.576 flat angles P-C4'-P energy: -12.705 tors. eta vs tors. theta energy: -2.611 Dist. restrs. and SS energy: 1.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -229.764448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.764448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.003320 (E_RNA) where: Base-Base interactions energy: -152.670 where: short stacking energy: -61.256 Base-Backbone interact. energy: -0.164 local terms energy: -78.168386 where: bonds (distance) C4'-P energy: -16.345 bonds (distance) P-C4' energy: -18.898 flat angles C4'-P-C4' energy: -18.282 flat angles P-C4'-P energy: -11.098 tors. eta vs tors. theta energy: -13.545 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -233.151269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.151269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.803931 (E_RNA) where: Base-Base interactions energy: -162.653 where: short stacking energy: -65.716 Base-Backbone interact. energy: -0.120 local terms energy: -72.030264 where: bonds (distance) C4'-P energy: -17.248 bonds (distance) P-C4' energy: -14.917 flat angles C4'-P-C4' energy: -12.106 flat angles P-C4'-P energy: -10.436 tors. eta vs tors. theta energy: -17.324 Dist. restrs. and SS energy: 1.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -182.036584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.036584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.396031 (E_RNA) where: Base-Base interactions energy: -113.508 where: short stacking energy: -63.054 Base-Backbone interact. energy: 0.244 local terms energy: -69.132134 where: bonds (distance) C4'-P energy: -13.101 bonds (distance) P-C4' energy: -17.022 flat angles C4'-P-C4' energy: -12.241 flat angles P-C4'-P energy: -10.700 tors. eta vs tors. theta energy: -16.068 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: 4, replica: 10 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -215.415372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.415372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.419244 (E_RNA) where: Base-Base interactions energy: -146.664 where: short stacking energy: -55.852 Base-Backbone interact. energy: -0.785 local terms energy: -68.969662 where: bonds (distance) C4'-P energy: -15.533 bonds (distance) P-C4' energy: -16.311 flat angles C4'-P-C4' energy: -16.853 flat angles P-C4'-P energy: -7.411 tors. eta vs tors. theta energy: -12.862 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -190.853472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.853472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.853472 (E_RNA) where: Base-Base interactions energy: -130.418 where: short stacking energy: -49.086 Base-Backbone interact. energy: -0.220 local terms energy: -60.215673 where: bonds (distance) C4'-P energy: -11.957 bonds (distance) P-C4' energy: -12.415 flat angles C4'-P-C4' energy: -13.319 flat angles P-C4'-P energy: -11.417 tors. eta vs tors. theta energy: -11.108 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: 6, replica: 1 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -146.420689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.420689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.452617 (E_RNA) where: Base-Base interactions energy: -88.650 where: short stacking energy: -45.051 Base-Backbone interact. energy: -0.007 local terms energy: -57.796423 where: bonds (distance) C4'-P energy: -11.828 bonds (distance) P-C4' energy: -17.147 flat angles C4'-P-C4' energy: -15.277 flat angles P-C4'-P energy: -8.679 tors. eta vs tors. theta energy: -4.865 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: 3 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -164.528299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.528299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.662589 (E_RNA) where: Base-Base interactions energy: -96.425 where: short stacking energy: -49.146 Base-Backbone interact. energy: -0.142 local terms energy: -68.095263 where: bonds (distance) C4'-P energy: -12.515 bonds (distance) P-C4' energy: -17.995 flat angles C4'-P-C4' energy: -16.860 flat angles P-C4'-P energy: -9.249 tors. eta vs tors. theta energy: -11.476 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: 8, replica: 4 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -172.282617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.282617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.316073 (E_RNA) where: Base-Base interactions energy: -112.527 where: short stacking energy: -39.848 Base-Backbone interact. energy: -0.406 local terms energy: -59.382643 where: bonds (distance) C4'-P energy: -9.560 bonds (distance) P-C4' energy: -15.233 flat angles C4'-P-C4' energy: -16.397 flat angles P-C4'-P energy: -7.632 tors. eta vs tors. theta energy: -10.560 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: 9 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -145.195325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.195325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.213414 (E_RNA) where: Base-Base interactions energy: -80.176 where: short stacking energy: -43.582 Base-Backbone interact. energy: -0.071 local terms energy: -64.966657 where: bonds (distance) C4'-P energy: -12.416 bonds (distance) P-C4' energy: -16.001 flat angles C4'-P-C4' energy: -16.947 flat angles P-C4'-P energy: -7.042 tors. eta vs tors. theta energy: -12.560 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: 96 Temperature: 1.350000 Total energy: -122.659000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.659000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.659000 (E_RNA) where: Base-Base interactions energy: -63.297 where: short stacking energy: -29.787 Base-Backbone interact. energy: -0.084 local terms energy: -59.277493 where: bonds (distance) C4'-P energy: -16.854 bonds (distance) P-C4' energy: -12.527 flat angles C4'-P-C4' energy: -10.913 flat angles P-C4'-P energy: -10.198 tors. eta vs tors. theta energy: -8.786 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: 1, replica: 8 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -239.604598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.604598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.586128 (E_RNA) where: Base-Base interactions energy: -165.302 where: short stacking energy: -68.380 Base-Backbone interact. energy: -0.332 local terms energy: -74.952196 where: bonds (distance) C4'-P energy: -15.223 bonds (distance) P-C4' energy: -18.115 flat angles C4'-P-C4' energy: -14.667 flat angles P-C4'-P energy: -8.387 tors. eta vs tors. theta energy: -18.560 Dist. restrs. and SS energy: 0.982 (S_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: 97 Temperature: 0.950000 Total energy: -227.830611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.830611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.457785 (E_RNA) where: Base-Base interactions energy: -154.388 where: short stacking energy: -66.023 Base-Backbone interact. energy: 0.115 local terms energy: -75.184383 where: bonds (distance) C4'-P energy: -14.424 bonds (distance) P-C4' energy: -16.994 flat angles C4'-P-C4' energy: -14.287 flat angles P-C4'-P energy: -12.547 tors. eta vs tors. theta energy: -16.932 Dist. restrs. and SS energy: 1.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -181.271129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.271129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.302522 (E_RNA) where: Base-Base interactions energy: -110.051 where: short stacking energy: -56.003 Base-Backbone interact. energy: -0.119 local terms energy: -71.132737 where: bonds (distance) C4'-P energy: -13.688 bonds (distance) P-C4' energy: -13.886 flat angles C4'-P-C4' energy: -14.900 flat angles P-C4'-P energy: -10.045 tors. eta vs tors. theta energy: -18.614 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: 10 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -209.591977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.591977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.399962 (E_RNA) where: Base-Base interactions energy: -145.023 where: short stacking energy: -57.904 Base-Backbone interact. energy: -0.484 local terms energy: -64.892571 where: bonds (distance) C4'-P energy: -15.642 bonds (distance) P-C4' energy: -15.187 flat angles C4'-P-C4' energy: -15.335 flat angles P-C4'-P energy: -5.061 tors. eta vs tors. theta energy: -13.667 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -147.609808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.609808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.623974 (E_RNA) where: Base-Base interactions energy: -88.841 where: short stacking energy: -35.800 Base-Backbone interact. energy: 1.389 local terms energy: -60.171684 where: bonds (distance) C4'-P energy: -15.517 bonds (distance) P-C4' energy: -11.888 flat angles C4'-P-C4' energy: -16.149 flat angles P-C4'-P energy: -12.478 tors. eta vs tors. theta energy: -4.140 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -137.960754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.960754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.961668 (E_RNA) where: Base-Base interactions energy: -79.063 where: short stacking energy: -36.653 Base-Backbone interact. energy: -0.305 local terms energy: -58.594061 where: bonds (distance) C4'-P energy: -11.287 bonds (distance) P-C4' energy: -15.192 flat angles C4'-P-C4' energy: -13.291 flat angles P-C4'-P energy: -7.797 tors. eta vs tors. theta energy: -11.027 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: 97 Temperature: 1.200000 Total energy: -136.933657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.933657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.933657 (E_RNA) where: Base-Base interactions energy: -72.727 where: short stacking energy: -36.636 Base-Backbone interact. energy: -0.020 local terms energy: -64.186757 where: bonds (distance) C4'-P energy: -17.393 bonds (distance) P-C4' energy: -16.533 flat angles C4'-P-C4' energy: -13.323 flat angles P-C4'-P energy: -9.757 tors. eta vs tors. theta energy: -7.181 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: 8, replica: 9 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -152.133767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.133767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.083495 (E_RNA) where: Base-Base interactions energy: -82.497 where: short stacking energy: -41.237 Base-Backbone interact. energy: -0.340 local terms energy: -70.246493 where: bonds (distance) C4'-P energy: -18.559 bonds (distance) P-C4' energy: -17.911 flat angles C4'-P-C4' energy: -12.067 flat angles P-C4'-P energy: -8.895 tors. eta vs tors. theta energy: -12.814 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -134.155394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.155394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.193844 (E_RNA) where: Base-Base interactions energy: -89.746 where: short stacking energy: -39.524 Base-Backbone interact. energy: -0.141 local terms energy: -44.307016 where: bonds (distance) C4'-P energy: -4.525 bonds (distance) P-C4' energy: -14.677 flat angles C4'-P-C4' energy: -7.022 flat angles P-C4'-P energy: -7.585 tors. eta vs tors. theta energy: -10.498 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: 7 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -118.266750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.266750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.316585 (E_RNA) where: Base-Base interactions energy: -73.088 where: short stacking energy: -33.923 Base-Backbone interact. energy: -0.147 local terms energy: -45.081552 where: bonds (distance) C4'-P energy: -11.166 bonds (distance) P-C4' energy: -15.585 flat angles C4'-P-C4' energy: -11.364 flat angles P-C4'-P energy: -1.425 tors. eta vs tors. theta energy: -5.541 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: 2 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -213.727571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.727571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.542335 (E_RNA) where: Base-Base interactions energy: -148.189 where: short stacking energy: -54.357 Base-Backbone interact. energy: -0.154 local terms energy: -67.198853 where: bonds (distance) C4'-P energy: -12.983 bonds (distance) P-C4' energy: -15.516 flat angles C4'-P-C4' energy: -12.158 flat angles P-C4'-P energy: -12.255 tors. eta vs tors. theta energy: -14.288 Dist. restrs. and SS energy: 1.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -232.677140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.677140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.735371 (E_RNA) where: Base-Base interactions energy: -163.807 where: short stacking energy: -60.214 Base-Backbone interact. energy: -0.516 local terms energy: -70.412126 where: bonds (distance) C4'-P energy: -12.412 bonds (distance) P-C4' energy: -15.424 flat angles C4'-P-C4' energy: -16.280 flat angles P-C4'-P energy: -10.887 tors. eta vs tors. theta energy: -15.409 Dist. restrs. and SS energy: 2.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -206.299385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.299385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.389458 (E_RNA) where: Base-Base interactions energy: -139.024 where: short stacking energy: -57.149 Base-Backbone interact. energy: -0.157 local terms energy: -68.208250 where: bonds (distance) C4'-P energy: -15.084 bonds (distance) P-C4' energy: -17.929 flat angles C4'-P-C4' energy: -15.001 flat angles P-C4'-P energy: -9.804 tors. eta vs tors. theta energy: -10.391 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -181.119726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.119726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.150179 (E_RNA) where: Base-Base interactions energy: -111.784 where: short stacking energy: -54.824 Base-Backbone interact. energy: -0.881 local terms energy: -68.485141 where: bonds (distance) C4'-P energy: -16.636 bonds (distance) P-C4' energy: -14.141 flat angles C4'-P-C4' energy: -13.948 flat angles P-C4'-P energy: -7.836 tors. eta vs tors. theta energy: -15.924 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -155.733635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.733635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.486857 (E_RNA) where: Base-Base interactions energy: -88.832 where: short stacking energy: -49.099 Base-Backbone interact. energy: -0.012 local terms energy: -67.643185 where: bonds (distance) C4'-P energy: -16.121 bonds (distance) P-C4' energy: -14.251 flat angles C4'-P-C4' energy: -11.747 flat angles P-C4'-P energy: -12.130 tors. eta vs tors. theta energy: -13.394 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -149.922948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.922948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.947543 (E_RNA) where: Base-Base interactions energy: -81.760 where: short stacking energy: -38.310 Base-Backbone interact. energy: -0.000 local terms energy: -68.186902 where: bonds (distance) C4'-P energy: -17.534 bonds (distance) P-C4' energy: -13.834 flat angles C4'-P-C4' energy: -13.011 flat angles P-C4'-P energy: -9.428 tors. eta vs tors. theta energy: -14.380 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: 9 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -146.378749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.378749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.384679 (E_RNA) where: Base-Base interactions energy: -81.098 where: short stacking energy: -41.875 Base-Backbone interact. energy: 0.148 local terms energy: -65.433885 where: bonds (distance) C4'-P energy: -17.587 bonds (distance) P-C4' energy: -15.374 flat angles C4'-P-C4' energy: -15.356 flat angles P-C4'-P energy: -5.599 tors. eta vs tors. theta energy: -11.518 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: 98 Temperature: 1.250000 Total energy: -139.948477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.948477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.948477 (E_RNA) where: Base-Base interactions energy: -84.624 where: short stacking energy: -42.383 Base-Backbone interact. energy: -0.156 local terms energy: -55.169110 where: bonds (distance) C4'-P energy: -11.862 bonds (distance) P-C4' energy: -12.425 flat angles C4'-P-C4' energy: -10.003 flat angles P-C4'-P energy: -2.854 tors. eta vs tors. theta energy: -18.024 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: 9, replica: 4 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -141.353173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.353173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.353173 (E_RNA) where: Base-Base interactions energy: -80.571 where: short stacking energy: -38.034 Base-Backbone interact. energy: -0.143 local terms energy: -60.639390 where: bonds (distance) C4'-P energy: -14.230 bonds (distance) P-C4' energy: -14.125 flat angles C4'-P-C4' energy: -10.889 flat angles P-C4'-P energy: -12.654 tors. eta vs tors. theta energy: -8.741 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: 10, replica: 7 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -112.368265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.368265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.368265 (E_RNA) where: Base-Base interactions energy: -64.515 where: short stacking energy: -24.205 Base-Backbone interact. energy: 0.330 local terms energy: -48.183677 where: bonds (distance) C4'-P energy: -13.431 bonds (distance) P-C4' energy: -16.597 flat angles C4'-P-C4' energy: -11.901 flat angles P-C4'-P energy: -6.380 tors. eta vs tors. theta energy: 0.126 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: 1, replica: 2 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -219.181727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.181727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.510328 (E_RNA) where: Base-Base interactions energy: -150.923 where: short stacking energy: -61.565 Base-Backbone interact. energy: -0.259 local terms energy: -69.328408 where: bonds (distance) C4'-P energy: -12.475 bonds (distance) P-C4' energy: -17.746 flat angles C4'-P-C4' energy: -14.903 flat angles P-C4'-P energy: -10.836 tors. eta vs tors. theta energy: -13.369 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -227.589897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.589897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.278026 (E_RNA) where: Base-Base interactions energy: -161.811 where: short stacking energy: -58.733 Base-Backbone interact. energy: -0.273 local terms energy: -67.194027 where: bonds (distance) C4'-P energy: -15.873 bonds (distance) P-C4' energy: -15.917 flat angles C4'-P-C4' energy: -14.564 flat angles P-C4'-P energy: -6.400 tors. eta vs tors. theta energy: -14.441 Dist. restrs. and SS energy: 1.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -217.570254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.570254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.165091 (E_RNA) where: Base-Base interactions energy: -146.262 where: short stacking energy: -56.633 Base-Backbone interact. energy: -0.297 local terms energy: -72.606142 where: bonds (distance) C4'-P energy: -16.610 bonds (distance) P-C4' energy: -15.692 flat angles C4'-P-C4' energy: -13.085 flat angles P-C4'-P energy: -11.017 tors. eta vs tors. theta energy: -16.202 Dist. restrs. and SS energy: 1.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -181.994890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.994890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.994890 (E_RNA) where: Base-Base interactions energy: -111.714 where: short stacking energy: -59.267 Base-Backbone interact. energy: -0.003 local terms energy: -70.277180 where: bonds (distance) C4'-P energy: -13.228 bonds (distance) P-C4' energy: -16.865 flat angles C4'-P-C4' energy: -13.599 flat angles P-C4'-P energy: -11.055 tors. eta vs tors. theta energy: -15.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -150.811097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.811097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.828735 (E_RNA) where: Base-Base interactions energy: -86.422 where: short stacking energy: -46.643 Base-Backbone interact. energy: -1.358 local terms energy: -63.048659 where: bonds (distance) C4'-P energy: -14.295 bonds (distance) P-C4' energy: -17.420 flat angles C4'-P-C4' energy: -15.290 flat angles P-C4'-P energy: -6.606 tors. eta vs tors. theta energy: -9.438 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: 9 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -148.186834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.186834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.240142 (E_RNA) where: Base-Base interactions energy: -84.048 where: short stacking energy: -45.374 Base-Backbone interact. energy: 0.719 local terms energy: -64.910689 where: bonds (distance) C4'-P energy: -14.383 bonds (distance) P-C4' energy: -13.063 flat angles C4'-P-C4' energy: -13.869 flat angles P-C4'-P energy: -10.888 tors. eta vs tors. theta energy: -12.708 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: 99 Temperature: 1.200000 Total energy: -141.602287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.602287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.602287 (E_RNA) where: Base-Base interactions energy: -84.917 where: short stacking energy: -39.682 Base-Backbone interact. energy: -1.085 local terms energy: -55.600302 where: bonds (distance) C4'-P energy: -11.427 bonds (distance) P-C4' energy: -11.917 flat angles C4'-P-C4' energy: -13.630 flat angles P-C4'-P energy: -7.607 tors. eta vs tors. theta energy: -11.021 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: 8, replica: 4 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -145.953535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.953535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.004639 (E_RNA) where: Base-Base interactions energy: -87.846 where: short stacking energy: -49.578 Base-Backbone interact. energy: -0.720 local terms energy: -57.439182 where: bonds (distance) C4'-P energy: -9.731 bonds (distance) P-C4' energy: -12.318 flat angles C4'-P-C4' energy: -16.189 flat angles P-C4'-P energy: -8.487 tors. eta vs tors. theta energy: -10.714 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: 99 Temperature: 1.300000 Total energy: -125.381791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.381791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.381791 (E_RNA) where: Base-Base interactions energy: -69.086 where: short stacking energy: -31.699 Base-Backbone interact. energy: 0.161 local terms energy: -56.457278 where: bonds (distance) C4'-P energy: -16.162 bonds (distance) P-C4' energy: -8.240 flat angles C4'-P-C4' energy: -16.285 flat angles P-C4'-P energy: -9.234 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: 10, replica: 7 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -143.628962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.628962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.628962 (E_RNA) where: Base-Base interactions energy: -80.945 where: short stacking energy: -42.396 Base-Backbone interact. energy: -0.076 local terms energy: -62.607407 where: bonds (distance) C4'-P energy: -17.091 bonds (distance) P-C4' energy: -14.591 flat angles C4'-P-C4' energy: -12.530 flat angles P-C4'-P energy: -8.276 tors. eta vs tors. theta energy: -10.120 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: 1, replica: 10 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -223.360444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.360444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.064402 (E_RNA) where: Base-Base interactions energy: -150.127 where: short stacking energy: -66.042 Base-Backbone interact. energy: -0.466 local terms energy: -74.472010 where: bonds (distance) C4'-P energy: -16.685 bonds (distance) P-C4' energy: -16.751 flat angles C4'-P-C4' energy: -17.058 flat angles P-C4'-P energy: -7.348 tors. eta vs tors. theta energy: -16.630 Dist. restrs. and SS energy: 1.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -215.984087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.984087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.014715 (E_RNA) where: Base-Base interactions energy: -143.576 where: short stacking energy: -61.789 Base-Backbone interact. energy: -0.699 local terms energy: -71.739762 where: bonds (distance) C4'-P energy: -13.370 bonds (distance) P-C4' energy: -15.519 flat angles C4'-P-C4' energy: -15.554 flat angles P-C4'-P energy: -10.138 tors. eta vs tors. theta energy: -17.159 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -216.116163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.116163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.784639 (E_RNA) where: Base-Base interactions energy: -139.545 where: short stacking energy: -60.358 Base-Backbone interact. energy: -0.595 local terms energy: -77.644629 where: bonds (distance) C4'-P energy: -16.718 bonds (distance) P-C4' energy: -16.997 flat angles C4'-P-C4' energy: -18.597 flat angles P-C4'-P energy: -8.749 tors. eta vs tors. theta energy: -16.583 Dist. restrs. and SS energy: 1.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -161.600890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.600890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.480643 (E_RNA) where: Base-Base interactions energy: -98.486 where: short stacking energy: -44.898 Base-Backbone interact. energy: -0.436 local terms energy: -64.558032 where: bonds (distance) C4'-P energy: -14.013 bonds (distance) P-C4' energy: -13.794 flat angles C4'-P-C4' energy: -17.306 flat angles P-C4'-P energy: -11.988 tors. eta vs tors. theta energy: -7.457 Dist. restrs. and SS energy: 1.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -159.242997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.242997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.367936 (E_RNA) where: Base-Base interactions energy: -97.962 where: short stacking energy: -40.466 Base-Backbone interact. energy: -0.351 local terms energy: -61.055679 where: bonds (distance) C4'-P energy: -12.003 bonds (distance) P-C4' energy: -16.635 flat angles C4'-P-C4' energy: -12.356 flat angles P-C4'-P energy: -9.014 tors. eta vs tors. theta energy: -11.047 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: 6, replica: 5 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -159.125146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.125146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.240626 (E_RNA) where: Base-Base interactions energy: -96.589 where: short stacking energy: -41.056 Base-Backbone interact. energy: -0.183 local terms energy: -62.468454 where: bonds (distance) C4'-P energy: -13.453 bonds (distance) P-C4' energy: -12.986 flat angles C4'-P-C4' energy: -12.972 flat angles P-C4'-P energy: -8.839 tors. eta vs tors. theta energy: -14.218 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -157.423091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.423091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.532365 (E_RNA) where: Base-Base interactions energy: -96.020 where: short stacking energy: -46.833 Base-Backbone interact. energy: -0.941 local terms energy: -60.570650 where: bonds (distance) C4'-P energy: -14.582 bonds (distance) P-C4' energy: -16.953 flat angles C4'-P-C4' energy: -12.069 flat angles P-C4'-P energy: -7.911 tors. eta vs tors. theta energy: -9.057 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -136.802573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.802573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.056125 (E_RNA) where: Base-Base interactions energy: -80.440 where: short stacking energy: -41.581 Base-Backbone interact. energy: -0.090 local terms energy: -57.525574 where: bonds (distance) C4'-P energy: -12.284 bonds (distance) P-C4' energy: -12.381 flat angles C4'-P-C4' energy: -16.151 flat angles P-C4'-P energy: -10.850 tors. eta vs tors. theta energy: -5.859 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -121.821714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.821714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.860170 (E_RNA) where: Base-Base interactions energy: -70.802 where: short stacking energy: -27.529 Base-Backbone interact. energy: -0.384 local terms energy: -50.674499 where: bonds (distance) C4'-P energy: -15.563 bonds (distance) P-C4' energy: -15.166 flat angles C4'-P-C4' energy: -13.276 flat angles P-C4'-P energy: -5.673 tors. eta vs tors. theta energy: -0.996 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: 7 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -119.550454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.550454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.567259 (E_RNA) where: Base-Base interactions energy: -66.723 where: short stacking energy: -25.169 Base-Backbone interact. energy: 0.193 local terms energy: -53.036773 where: bonds (distance) C4'-P energy: -14.452 bonds (distance) P-C4' energy: -15.772 flat angles C4'-P-C4' energy: -13.840 flat angles P-C4'-P energy: -11.709 tors. eta vs tors. theta energy: 2.736 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: 10 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -226.931408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.931408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.449521 (E_RNA) where: Base-Base interactions energy: -150.610 where: short stacking energy: -60.182 Base-Backbone interact. energy: -0.186 local terms energy: -77.653217 where: bonds (distance) C4'-P energy: -15.073 bonds (distance) P-C4' energy: -16.675 flat angles C4'-P-C4' energy: -18.338 flat angles P-C4'-P energy: -12.058 tors. eta vs tors. theta energy: -15.509 Dist. restrs. and SS energy: 1.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -222.355573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.355573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.526806 (E_RNA) where: Base-Base interactions energy: -151.716 where: short stacking energy: -65.192 Base-Backbone interact. energy: -0.534 local terms energy: -70.276661 where: bonds (distance) C4'-P energy: -17.621 bonds (distance) P-C4' energy: -14.226 flat angles C4'-P-C4' energy: -13.097 flat angles P-C4'-P energy: -6.923 tors. eta vs tors. theta energy: -18.410 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: 3, replica: 8 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -223.396021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.396021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.305568 (E_RNA) where: Base-Base interactions energy: -152.691 where: short stacking energy: -61.453 Base-Backbone interact. energy: -0.163 local terms energy: -71.451814 where: bonds (distance) C4'-P energy: -16.044 bonds (distance) P-C4' energy: -11.732 flat angles C4'-P-C4' energy: -15.474 flat angles P-C4'-P energy: -13.322 tors. eta vs tors. theta energy: -14.880 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -182.569709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.569709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.581783 (E_RNA) where: Base-Base interactions energy: -110.367 where: short stacking energy: -52.778 Base-Backbone interact. energy: -0.053 local terms energy: -72.162248 where: bonds (distance) C4'-P energy: -17.590 bonds (distance) P-C4' energy: -15.747 flat angles C4'-P-C4' energy: -18.872 flat angles P-C4'-P energy: -5.206 tors. eta vs tors. theta energy: -14.747 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -164.735939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.735939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.735939 (E_RNA) where: Base-Base interactions energy: -103.078 where: short stacking energy: -47.166 Base-Backbone interact. energy: -0.156 local terms energy: -61.502090 where: bonds (distance) C4'-P energy: -15.554 bonds (distance) P-C4' energy: -16.370 flat angles C4'-P-C4' energy: -11.476 flat angles P-C4'-P energy: -5.546 tors. eta vs tors. theta energy: -12.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -155.011230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.011230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.074897 (E_RNA) where: Base-Base interactions energy: -92.895 where: short stacking energy: -46.500 Base-Backbone interact. energy: -0.120 local terms energy: -62.059824 where: bonds (distance) C4'-P energy: -12.723 bonds (distance) P-C4' energy: -16.713 flat angles C4'-P-C4' energy: -13.181 flat angles P-C4'-P energy: -10.419 tors. eta vs tors. theta energy: -9.024 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: 4 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -159.565796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.565796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.600033 (E_RNA) where: Base-Base interactions energy: -96.928 where: short stacking energy: -51.177 Base-Backbone interact. energy: -0.448 local terms energy: -62.224393 where: bonds (distance) C4'-P energy: -13.767 bonds (distance) P-C4' energy: -12.818 flat angles C4'-P-C4' energy: -17.018 flat angles P-C4'-P energy: -9.825 tors. eta vs tors. theta energy: -8.796 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: 1 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -142.318636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.318636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.318636 (E_RNA) where: Base-Base interactions energy: -83.658 where: short stacking energy: -42.829 Base-Backbone interact. energy: -1.605 local terms energy: -57.055463 where: bonds (distance) C4'-P energy: -12.623 bonds (distance) P-C4' energy: -12.528 flat angles C4'-P-C4' energy: -13.798 flat angles P-C4'-P energy: -12.535 tors. eta vs tors. theta energy: -5.572 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: 3 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -152.162253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.162253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.262356 (E_RNA) where: Base-Base interactions energy: -83.438 where: short stacking energy: -39.776 Base-Backbone interact. energy: -1.255 local terms energy: -67.569235 where: bonds (distance) C4'-P energy: -16.618 bonds (distance) P-C4' energy: -19.129 flat angles C4'-P-C4' energy: -6.929 flat angles P-C4'-P energy: -9.982 tors. eta vs tors. theta energy: -14.911 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: 7 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -121.187106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.187106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.219337 (E_RNA) where: Base-Base interactions energy: -71.905 where: short stacking energy: -32.438 Base-Backbone interact. energy: -1.130 local terms energy: -48.183896 where: bonds (distance) C4'-P energy: -11.442 bonds (distance) P-C4' energy: -8.186 flat angles C4'-P-C4' energy: -14.492 flat angles P-C4'-P energy: -4.223 tors. eta vs tors. theta energy: -9.841 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: 10 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -228.554759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.554759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.724387 (E_RNA) where: Base-Base interactions energy: -152.868 where: short stacking energy: -64.847 Base-Backbone interact. energy: -0.439 local terms energy: -76.417284 where: bonds (distance) C4'-P energy: -15.844 bonds (distance) P-C4' energy: -17.259 flat angles C4'-P-C4' energy: -15.321 flat angles P-C4'-P energy: -10.621 tors. eta vs tors. theta energy: -17.372 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -218.785583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.785583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.785583 (E_RNA) where: Base-Base interactions energy: -150.440 where: short stacking energy: -58.942 Base-Backbone interact. energy: -0.264 local terms energy: -68.081294 where: bonds (distance) C4'-P energy: -12.912 bonds (distance) P-C4' energy: -16.530 flat angles C4'-P-C4' energy: -13.509 flat angles P-C4'-P energy: -8.045 tors. eta vs tors. theta energy: -17.086 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -180.949282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.949282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.949282 (E_RNA) where: Base-Base interactions energy: -115.744 where: short stacking energy: -52.107 Base-Backbone interact. energy: 0.260 local terms energy: -65.465272 where: bonds (distance) C4'-P energy: -14.071 bonds (distance) P-C4' energy: -16.046 flat angles C4'-P-C4' energy: -13.829 flat angles P-C4'-P energy: -9.446 tors. eta vs tors. theta energy: -12.073 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -220.018377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.018377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.058183 (E_RNA) where: Base-Base interactions energy: -154.963 where: short stacking energy: -65.438 Base-Backbone interact. energy: -0.112 local terms energy: -65.983936 where: bonds (distance) C4'-P energy: -16.320 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -7.011 flat angles P-C4'-P energy: -7.127 tors. eta vs tors. theta energy: -16.913 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -147.998679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.998679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.103625 (E_RNA) where: Base-Base interactions energy: -83.705 where: short stacking energy: -39.241 Base-Backbone interact. energy: -0.069 local terms energy: -64.329100 where: bonds (distance) C4'-P energy: -9.614 bonds (distance) P-C4' energy: -15.892 flat angles C4'-P-C4' energy: -13.754 flat angles P-C4'-P energy: -9.760 tors. eta vs tors. theta energy: -15.309 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: 6, replica: 6 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -161.967892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.967892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.967892 (E_RNA) where: Base-Base interactions energy: -95.100 where: short stacking energy: -46.991 Base-Backbone interact. energy: -0.598 local terms energy: -66.269869 where: bonds (distance) C4'-P energy: -15.587 bonds (distance) P-C4' energy: -10.736 flat angles C4'-P-C4' energy: -17.145 flat angles P-C4'-P energy: -9.133 tors. eta vs tors. theta energy: -13.670 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: 7, replica: 1 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -157.458359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.458359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.458359 (E_RNA) where: Base-Base interactions energy: -92.613 where: short stacking energy: -41.441 Base-Backbone interact. energy: -1.045 local terms energy: -63.800508 where: bonds (distance) C4'-P energy: -8.343 bonds (distance) P-C4' energy: -16.041 flat angles C4'-P-C4' energy: -13.467 flat angles P-C4'-P energy: -13.381 tors. eta vs tors. theta energy: -12.568 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: 8, replica: 4 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -138.529307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.529307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.529307 (E_RNA) where: Base-Base interactions energy: -79.338 where: short stacking energy: -32.316 Base-Backbone interact. energy: -0.656 local terms energy: -58.535639 where: bonds (distance) C4'-P energy: -14.728 bonds (distance) P-C4' energy: -14.218 flat angles C4'-P-C4' energy: -9.181 flat angles P-C4'-P energy: -10.570 tors. eta vs tors. theta energy: -9.839 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: 9, replica: 7 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -135.024309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.024309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.036696 (E_RNA) where: Base-Base interactions energy: -79.607 where: short stacking energy: -40.221 Base-Backbone interact. energy: -0.011 local terms energy: -55.419286 where: bonds (distance) C4'-P energy: -12.080 bonds (distance) P-C4' energy: -8.532 flat angles C4'-P-C4' energy: -16.179 flat angles P-C4'-P energy: -10.374 tors. eta vs tors. theta energy: -8.254 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: 102 Temperature: 1.350000 Total energy: -121.139127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.139127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.208873 (E_RNA) where: Base-Base interactions energy: -64.623 where: short stacking energy: -37.408 Base-Backbone interact. energy: -0.006 local terms energy: -56.579190 where: bonds (distance) C4'-P energy: -13.592 bonds (distance) P-C4' energy: -15.069 flat angles C4'-P-C4' energy: -15.333 flat angles P-C4'-P energy: -3.965 tors. eta vs tors. theta energy: -8.621 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: 10 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -238.307876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.307876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.957914 (E_RNA) where: Base-Base interactions energy: -167.297 where: short stacking energy: -62.155 Base-Backbone interact. energy: 0.806 local terms energy: -73.466234 where: bonds (distance) C4'-P energy: -15.112 bonds (distance) P-C4' energy: -18.143 flat angles C4'-P-C4' energy: -14.371 flat angles P-C4'-P energy: -10.101 tors. eta vs tors. theta energy: -15.740 Dist. restrs. and SS energy: 1.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -210.338281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.338281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.338281 (E_RNA) where: Base-Base interactions energy: -138.690 where: short stacking energy: -59.322 Base-Backbone interact. energy: -0.110 local terms energy: -71.537634 where: bonds (distance) C4'-P energy: -15.466 bonds (distance) P-C4' energy: -12.309 flat angles C4'-P-C4' energy: -13.643 flat angles P-C4'-P energy: -12.418 tors. eta vs tors. theta energy: -17.701 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -191.977056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.977056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.977056 (E_RNA) where: Base-Base interactions energy: -116.580 where: short stacking energy: -59.180 Base-Backbone interact. energy: -0.224 local terms energy: -75.173235 where: bonds (distance) C4'-P energy: -15.758 bonds (distance) P-C4' energy: -17.171 flat angles C4'-P-C4' energy: -13.318 flat angles P-C4'-P energy: -12.533 tors. eta vs tors. theta energy: -16.393 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: 4, replica: 8 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -222.041952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.041952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.231325 (E_RNA) where: Base-Base interactions energy: -152.339 where: short stacking energy: -61.383 Base-Backbone interact. energy: -0.319 local terms energy: -70.572539 where: bonds (distance) C4'-P energy: -12.262 bonds (distance) P-C4' energy: -12.858 flat angles C4'-P-C4' energy: -16.191 flat angles P-C4'-P energy: -12.585 tors. eta vs tors. theta energy: -16.677 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -150.888542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.888542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.888542 (E_RNA) where: Base-Base interactions energy: -96.209 where: short stacking energy: -43.742 Base-Backbone interact. energy: -0.462 local terms energy: -54.217920 where: bonds (distance) C4'-P energy: -13.095 bonds (distance) P-C4' energy: -13.304 flat angles C4'-P-C4' energy: -12.013 flat angles P-C4'-P energy: -1.910 tors. eta vs tors. theta energy: -13.896 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: 6, replica: 6 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -154.048881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.048881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.100052 (E_RNA) where: Base-Base interactions energy: -100.506 where: short stacking energy: -40.687 Base-Backbone interact. energy: -0.048 local terms energy: -53.546152 where: bonds (distance) C4'-P energy: -13.129 bonds (distance) P-C4' energy: -13.166 flat angles C4'-P-C4' energy: -13.320 flat angles P-C4'-P energy: -6.018 tors. eta vs tors. theta energy: -7.914 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -145.957528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.957528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.224019 (E_RNA) where: Base-Base interactions energy: -87.262 where: short stacking energy: -40.885 Base-Backbone interact. energy: -0.708 local terms energy: -58.253594 where: bonds (distance) C4'-P energy: -14.989 bonds (distance) P-C4' energy: -16.116 flat angles C4'-P-C4' energy: -13.544 flat angles P-C4'-P energy: -5.577 tors. eta vs tors. theta energy: -8.028 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -144.226552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.226552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.264665 (E_RNA) where: Base-Base interactions energy: -83.444 where: short stacking energy: -37.853 Base-Backbone interact. energy: -0.177 local terms energy: -60.643541 where: bonds (distance) C4'-P energy: -14.755 bonds (distance) P-C4' energy: -13.290 flat angles C4'-P-C4' energy: -14.712 flat angles P-C4'-P energy: -9.054 tors. eta vs tors. theta energy: -8.832 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -143.267320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.267320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.194233 (E_RNA) where: Base-Base interactions energy: -83.393 where: short stacking energy: -39.346 Base-Backbone interact. energy: -0.159 local terms energy: -60.642357 where: bonds (distance) C4'-P energy: -15.093 bonds (distance) P-C4' energy: -11.821 flat angles C4'-P-C4' energy: -16.449 flat angles P-C4'-P energy: -9.711 tors. eta vs tors. theta energy: -7.570 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -142.439720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.439720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.796057 (E_RNA) where: Base-Base interactions energy: -83.401 where: short stacking energy: -39.769 Base-Backbone interact. energy: -0.420 local terms energy: -58.975034 where: bonds (distance) C4'-P energy: -12.634 bonds (distance) P-C4' energy: -17.569 flat angles C4'-P-C4' energy: -8.479 flat angles P-C4'-P energy: -9.865 tors. eta vs tors. theta energy: -10.428 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: 1, replica: 10 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -238.772351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.772351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.079000 (E_RNA) where: Base-Base interactions energy: -165.238 where: short stacking energy: -65.902 Base-Backbone interact. energy: -0.319 local terms energy: -74.521244 where: bonds (distance) C4'-P energy: -18.192 bonds (distance) P-C4' energy: -15.825 flat angles C4'-P-C4' energy: -15.322 flat angles P-C4'-P energy: -8.000 tors. eta vs tors. theta energy: -17.182 Dist. restrs. and SS energy: 1.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -231.156834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.156834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.171390 (E_RNA) where: Base-Base interactions energy: -159.536 where: short stacking energy: -65.638 Base-Backbone interact. energy: -0.311 local terms energy: -71.323989 where: bonds (distance) C4'-P energy: -16.266 bonds (distance) P-C4' energy: -13.589 flat angles C4'-P-C4' energy: -15.918 flat angles P-C4'-P energy: -7.511 tors. eta vs tors. theta energy: -18.040 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: 8 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -217.749485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.749485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.663522 (E_RNA) where: Base-Base interactions energy: -150.371 where: short stacking energy: -60.376 Base-Backbone interact. energy: -0.302 local terms energy: -67.990355 where: bonds (distance) C4'-P energy: -16.623 bonds (distance) P-C4' energy: -16.524 flat angles C4'-P-C4' energy: -12.567 flat angles P-C4'-P energy: -9.492 tors. eta vs tors. theta energy: -12.785 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -173.673687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.673687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.685365 (E_RNA) where: Base-Base interactions energy: -103.871 where: short stacking energy: -51.201 Base-Backbone interact. energy: -0.369 local terms energy: -69.445212 where: bonds (distance) C4'-P energy: -16.391 bonds (distance) P-C4' energy: -15.717 flat angles C4'-P-C4' energy: -13.162 flat angles P-C4'-P energy: -13.620 tors. eta vs tors. theta energy: -10.556 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -167.397641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.397641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.397641 (E_RNA) where: Base-Base interactions energy: -103.021 where: short stacking energy: -41.391 Base-Backbone interact. energy: 0.663 local terms energy: -65.039482 where: bonds (distance) C4'-P energy: -13.007 bonds (distance) P-C4' energy: -16.869 flat angles C4'-P-C4' energy: -13.665 flat angles P-C4'-P energy: -11.166 tors. eta vs tors. theta energy: -10.333 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: 6, replica: 5 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -179.847658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.847658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.919789 (E_RNA) where: Base-Base interactions energy: -115.855 where: short stacking energy: -56.599 Base-Backbone interact. energy: -0.002 local terms energy: -64.063713 where: bonds (distance) C4'-P energy: -11.547 bonds (distance) P-C4' energy: -13.233 flat angles C4'-P-C4' energy: -17.509 flat angles P-C4'-P energy: -5.964 tors. eta vs tors. theta energy: -15.811 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: 7 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -159.197050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.197050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.116065 (E_RNA) where: Base-Base interactions energy: -100.010 where: short stacking energy: -50.879 Base-Backbone interact. energy: -0.110 local terms energy: -59.996372 where: bonds (distance) C4'-P energy: -14.024 bonds (distance) P-C4' energy: -13.002 flat angles C4'-P-C4' energy: -14.944 flat angles P-C4'-P energy: -6.111 tors. eta vs tors. theta energy: -11.916 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -125.167412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.167412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.167412 (E_RNA) where: Base-Base interactions energy: -74.865 where: short stacking energy: -37.342 Base-Backbone interact. energy: 0.748 local terms energy: -51.050295 where: bonds (distance) C4'-P energy: -9.555 bonds (distance) P-C4' energy: -13.168 flat angles C4'-P-C4' energy: -12.929 flat angles P-C4'-P energy: -8.410 tors. eta vs tors. theta energy: -6.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -141.601185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.601185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.610056 (E_RNA) where: Base-Base interactions energy: -79.435 where: short stacking energy: -44.301 Base-Backbone interact. energy: -0.276 local terms energy: -61.899554 where: bonds (distance) C4'-P energy: -12.661 bonds (distance) P-C4' energy: -12.927 flat angles C4'-P-C4' energy: -15.711 flat angles P-C4'-P energy: -10.534 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: 10, replica: 4 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -138.295224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.295224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.718254 (E_RNA) where: Base-Base interactions energy: -79.663 where: short stacking energy: -33.506 Base-Backbone interact. energy: -0.082 local terms energy: -59.973007 where: bonds (distance) C4'-P energy: -13.282 bonds (distance) P-C4' energy: -17.242 flat angles C4'-P-C4' energy: -11.714 flat angles P-C4'-P energy: -11.393 tors. eta vs tors. theta energy: -6.343 Dist. restrs. and SS energy: 1.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -238.783510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.783510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.940456 (E_RNA) where: Base-Base interactions energy: -165.208 where: short stacking energy: -65.341 Base-Backbone interact. energy: -0.294 local terms energy: -75.437966 where: bonds (distance) C4'-P energy: -16.742 bonds (distance) P-C4' energy: -14.159 flat angles C4'-P-C4' energy: -18.291 flat angles P-C4'-P energy: -10.003 tors. eta vs tors. theta energy: -16.243 Dist. restrs. and SS energy: 2.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -221.122644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.122644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.689867 (E_RNA) where: Base-Base interactions energy: -156.687 where: short stacking energy: -61.727 Base-Backbone interact. energy: 1.068 local terms energy: -67.070563 where: bonds (distance) C4'-P energy: -14.636 bonds (distance) P-C4' energy: -17.248 flat angles C4'-P-C4' energy: -11.709 flat angles P-C4'-P energy: -9.926 tors. eta vs tors. theta energy: -13.552 Dist. restrs. and SS energy: 1.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -224.006292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.006292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.187896 (E_RNA) where: Base-Base interactions energy: -150.244 where: short stacking energy: -58.385 Base-Backbone interact. energy: -0.416 local terms energy: -73.527280 where: bonds (distance) C4'-P energy: -14.991 bonds (distance) P-C4' energy: -16.289 flat angles C4'-P-C4' energy: -16.115 flat angles P-C4'-P energy: -11.009 tors. eta vs tors. theta energy: -15.123 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: 4, replica: 9 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -194.074575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.074575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.262693 (E_RNA) where: Base-Base interactions energy: -122.271 where: short stacking energy: -52.662 Base-Backbone interact. energy: -0.809 local terms energy: -71.182521 where: bonds (distance) C4'-P energy: -17.244 bonds (distance) P-C4' energy: -18.150 flat angles C4'-P-C4' energy: -11.348 flat angles P-C4'-P energy: -8.678 tors. eta vs tors. theta energy: -15.762 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -163.407898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.407898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.407898 (E_RNA) where: Base-Base interactions energy: -94.292 where: short stacking energy: -51.536 Base-Backbone interact. energy: -0.010 local terms energy: -69.105503 where: bonds (distance) C4'-P energy: -14.727 bonds (distance) P-C4' energy: -13.375 flat angles C4'-P-C4' energy: -16.496 flat angles P-C4'-P energy: -10.842 tors. eta vs tors. theta energy: -13.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -151.143939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.143939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.867687 (E_RNA) where: Base-Base interactions energy: -84.845 where: short stacking energy: -47.594 Base-Backbone interact. energy: -0.007 local terms energy: -67.015279 where: bonds (distance) C4'-P energy: -12.797 bonds (distance) P-C4' energy: -18.389 flat angles C4'-P-C4' energy: -12.511 flat angles P-C4'-P energy: -9.283 tors. eta vs tors. theta energy: -14.035 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -145.030779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.030779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.030779 (E_RNA) where: Base-Base interactions energy: -92.485 where: short stacking energy: -45.281 Base-Backbone interact. energy: -0.083 local terms energy: -52.463126 where: bonds (distance) C4'-P energy: -11.356 bonds (distance) P-C4' energy: -15.040 flat angles C4'-P-C4' energy: -13.149 flat angles P-C4'-P energy: -6.918 tors. eta vs tors. theta energy: -6.001 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: 8, replica: 3 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -132.152167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.152167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.152167 (E_RNA) where: Base-Base interactions energy: -75.354 where: short stacking energy: -29.290 Base-Backbone interact. energy: -0.513 local terms energy: -56.284316 where: bonds (distance) C4'-P energy: -13.266 bonds (distance) P-C4' energy: -16.239 flat angles C4'-P-C4' energy: -13.275 flat angles P-C4'-P energy: -8.783 tors. eta vs tors. theta energy: -4.721 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: 9, replica: 1 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -152.243442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.243442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.322729 (E_RNA) where: Base-Base interactions energy: -90.936 where: short stacking energy: -44.948 Base-Backbone interact. energy: -0.299 local terms energy: -61.087440 where: bonds (distance) C4'-P energy: -14.418 bonds (distance) P-C4' energy: -12.316 flat angles C4'-P-C4' energy: -14.283 flat angles P-C4'-P energy: -9.923 tors. eta vs tors. theta energy: -10.148 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: 4 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -135.129254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.129254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.129254 (E_RNA) where: Base-Base interactions energy: -83.478 where: short stacking energy: -33.157 Base-Backbone interact. energy: -0.760 local terms energy: -50.892178 where: bonds (distance) C4'-P energy: -14.267 bonds (distance) P-C4' energy: -16.023 flat angles C4'-P-C4' energy: -7.937 flat angles P-C4'-P energy: -4.448 tors. eta vs tors. theta energy: -8.217 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: 1, replica: 8 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -238.006303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.006303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.683080 (E_RNA) where: Base-Base interactions energy: -163.323 where: short stacking energy: -60.128 Base-Backbone interact. energy: -0.453 local terms energy: -75.907157 where: bonds (distance) C4'-P energy: -14.221 bonds (distance) P-C4' energy: -17.567 flat angles C4'-P-C4' energy: -16.244 flat angles P-C4'-P energy: -11.571 tors. eta vs tors. theta energy: -16.304 Dist. restrs. and SS energy: 1.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -229.559722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.559722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.312185 (E_RNA) where: Base-Base interactions energy: -164.173 where: short stacking energy: -58.127 Base-Backbone interact. energy: -0.487 local terms energy: -66.652005 where: bonds (distance) C4'-P energy: -15.090 bonds (distance) P-C4' energy: -17.350 flat angles C4'-P-C4' energy: -14.681 flat angles P-C4'-P energy: -7.562 tors. eta vs tors. theta energy: -11.969 Dist. restrs. and SS energy: 1.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -222.876123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.876123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.033153 (E_RNA) where: Base-Base interactions energy: -153.009 where: short stacking energy: -66.171 Base-Backbone interact. energy: -0.585 local terms energy: -69.439216 where: bonds (distance) C4'-P energy: -14.423 bonds (distance) P-C4' energy: -15.032 flat angles C4'-P-C4' energy: -13.301 flat angles P-C4'-P energy: -10.415 tors. eta vs tors. theta energy: -16.268 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: 4, replica: 9 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -188.745377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.745377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.038502 (E_RNA) where: Base-Base interactions energy: -127.220 where: short stacking energy: -57.316 Base-Backbone interact. energy: -0.849 local terms energy: -60.969607 where: bonds (distance) C4'-P energy: -15.033 bonds (distance) P-C4' energy: -9.913 flat angles C4'-P-C4' energy: -15.435 flat angles P-C4'-P energy: -6.863 tors. eta vs tors. theta energy: -13.726 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: 5, replica: 5 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -169.570442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.570442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.595974 (E_RNA) where: Base-Base interactions energy: -103.374 where: short stacking energy: -48.726 Base-Backbone interact. energy: -0.020 local terms energy: -66.201795 where: bonds (distance) C4'-P energy: -11.212 bonds (distance) P-C4' energy: -14.064 flat angles C4'-P-C4' energy: -15.727 flat angles P-C4'-P energy: -11.346 tors. eta vs tors. theta energy: -13.853 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: 106 Temperature: 1.150000 Total energy: -143.563118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.563118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.686468 (E_RNA) where: Base-Base interactions energy: -80.675 where: short stacking energy: -46.044 Base-Backbone interact. energy: -0.035 local terms energy: -62.976957 where: bonds (distance) C4'-P energy: -15.526 bonds (distance) P-C4' energy: -18.585 flat angles C4'-P-C4' energy: -9.816 flat angles P-C4'-P energy: -9.141 tors. eta vs tors. theta energy: -9.909 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -153.272298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.272298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.292329 (E_RNA) where: Base-Base interactions energy: -89.970 where: short stacking energy: -44.445 Base-Backbone interact. energy: -0.048 local terms energy: -63.274603 where: bonds (distance) C4'-P energy: -15.266 bonds (distance) P-C4' energy: -17.878 flat angles C4'-P-C4' energy: -6.547 flat angles P-C4'-P energy: -11.666 tors. eta vs tors. theta energy: -11.917 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: 106 Temperature: 1.250000 Total energy: -145.611221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.611221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.693550 (E_RNA) where: Base-Base interactions energy: -88.507 where: short stacking energy: -37.180 Base-Backbone interact. energy: -0.030 local terms energy: -58.156896 where: bonds (distance) C4'-P energy: -13.555 bonds (distance) P-C4' energy: -16.628 flat angles C4'-P-C4' energy: -10.544 flat angles P-C4'-P energy: -11.419 tors. eta vs tors. theta energy: -6.009 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -141.140911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.140911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.184891 (E_RNA) where: Base-Base interactions energy: -87.346 where: short stacking energy: -42.828 Base-Backbone interact. energy: -0.063 local terms energy: -54.775604 where: bonds (distance) C4'-P energy: -7.265 bonds (distance) P-C4' energy: -14.843 flat angles C4'-P-C4' energy: -13.482 flat angles P-C4'-P energy: -5.998 tors. eta vs tors. theta energy: -13.188 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -138.335816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.335816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.503189 (E_RNA) where: Base-Base interactions energy: -87.687 where: short stacking energy: -40.108 Base-Backbone interact. energy: -0.447 local terms energy: -50.369202 where: bonds (distance) C4'-P energy: -12.445 bonds (distance) P-C4' energy: -11.240 flat angles C4'-P-C4' energy: -8.953 flat angles P-C4'-P energy: -6.645 tors. eta vs tors. theta energy: -11.087 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: 8 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -228.231608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.231608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.458067 (E_RNA) where: Base-Base interactions energy: -154.321 where: short stacking energy: -59.144 Base-Backbone interact. energy: -0.316 local terms energy: -74.820354 where: bonds (distance) C4'-P energy: -17.667 bonds (distance) P-C4' energy: -15.043 flat angles C4'-P-C4' energy: -16.290 flat angles P-C4'-P energy: -13.431 tors. eta vs tors. theta energy: -12.389 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -215.081911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.081911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.081911 (E_RNA) where: Base-Base interactions energy: -139.689 where: short stacking energy: -52.397 Base-Backbone interact. energy: -0.110 local terms energy: -75.283138 where: bonds (distance) C4'-P energy: -17.910 bonds (distance) P-C4' energy: -16.090 flat angles C4'-P-C4' energy: -13.102 flat angles P-C4'-P energy: -13.779 tors. eta vs tors. theta energy: -14.402 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -221.977826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.977826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.688162 (E_RNA) where: Base-Base interactions energy: -155.994 where: short stacking energy: -59.801 Base-Backbone interact. energy: -0.388 local terms energy: -68.306555 where: bonds (distance) C4'-P energy: -10.511 bonds (distance) P-C4' energy: -14.649 flat angles C4'-P-C4' energy: -15.645 flat angles P-C4'-P energy: -12.628 tors. eta vs tors. theta energy: -14.874 Dist. restrs. and SS energy: 2.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -192.676852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.676852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.702002 (E_RNA) where: Base-Base interactions energy: -120.829 where: short stacking energy: -55.418 Base-Backbone interact. energy: -0.232 local terms energy: -72.641877 where: bonds (distance) C4'-P energy: -13.787 bonds (distance) P-C4' energy: -17.037 flat angles C4'-P-C4' energy: -14.520 flat angles P-C4'-P energy: -10.558 tors. eta vs tors. theta energy: -16.740 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -175.712655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.712655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.712655 (E_RNA) where: Base-Base interactions energy: -108.760 where: short stacking energy: -46.655 Base-Backbone interact. energy: -0.153 local terms energy: -66.799087 where: bonds (distance) C4'-P energy: -17.794 bonds (distance) P-C4' energy: -17.104 flat angles C4'-P-C4' energy: -11.211 flat angles P-C4'-P energy: -10.602 tors. eta vs tors. theta energy: -10.088 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: 6, replica: 6 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -159.957471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.957471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.957471 (E_RNA) where: Base-Base interactions energy: -99.943 where: short stacking energy: -53.250 Base-Backbone interact. energy: 0.069 local terms energy: -60.083015 where: bonds (distance) C4'-P energy: -13.990 bonds (distance) P-C4' energy: -12.426 flat angles C4'-P-C4' energy: -15.538 flat angles P-C4'-P energy: -5.132 tors. eta vs tors. theta energy: -12.997 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: 7, replica: 7 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -154.498398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.498398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.529783 (E_RNA) where: Base-Base interactions energy: -98.428 where: short stacking energy: -58.555 Base-Backbone interact. energy: 0.926 local terms energy: -58.027376 where: bonds (distance) C4'-P energy: -10.689 bonds (distance) P-C4' energy: -12.851 flat angles C4'-P-C4' energy: -8.339 flat angles P-C4'-P energy: -8.568 tors. eta vs tors. theta energy: -17.580 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -155.096679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.096679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.311581 (E_RNA) where: Base-Base interactions energy: -106.720 where: short stacking energy: -46.749 Base-Backbone interact. energy: -0.005 local terms energy: -48.587109 where: bonds (distance) C4'-P energy: -8.595 bonds (distance) P-C4' energy: -13.178 flat angles C4'-P-C4' energy: -9.386 flat angles P-C4'-P energy: -8.582 tors. eta vs tors. theta energy: -8.846 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: 9, replica: 3 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -141.250955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.250955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.250955 (E_RNA) where: Base-Base interactions energy: -79.987 where: short stacking energy: -36.402 Base-Backbone interact. energy: -0.238 local terms energy: -61.025882 where: bonds (distance) C4'-P energy: -11.788 bonds (distance) P-C4' energy: -17.545 flat angles C4'-P-C4' energy: -14.545 flat angles P-C4'-P energy: -8.682 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: 1 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -142.076520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.076520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.427658 (E_RNA) where: Base-Base interactions energy: -79.501 where: short stacking energy: -36.450 Base-Backbone interact. energy: -0.190 local terms energy: -62.736934 where: bonds (distance) C4'-P energy: -14.417 bonds (distance) P-C4' energy: -14.691 flat angles C4'-P-C4' energy: -12.554 flat angles P-C4'-P energy: -11.794 tors. eta vs tors. theta energy: -9.281 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: 1, replica: 2 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -220.926045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.926045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.926045 (E_RNA) where: Base-Base interactions energy: -145.265 where: short stacking energy: -66.464 Base-Backbone interact. energy: -0.849 local terms energy: -74.812562 where: bonds (distance) C4'-P energy: -17.931 bonds (distance) P-C4' energy: -11.731 flat angles C4'-P-C4' energy: -15.453 flat angles P-C4'-P energy: -11.895 tors. eta vs tors. theta energy: -17.803 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -232.799747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.799747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.879065 (E_RNA) where: Base-Base interactions energy: -158.629 where: short stacking energy: -54.627 Base-Backbone interact. energy: -0.811 local terms energy: -74.439755 where: bonds (distance) C4'-P energy: -16.170 bonds (distance) P-C4' energy: -16.396 flat angles C4'-P-C4' energy: -15.679 flat angles P-C4'-P energy: -11.701 tors. eta vs tors. theta energy: -14.494 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -221.739524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.739524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.899119 (E_RNA) where: Base-Base interactions energy: -153.244 where: short stacking energy: -66.038 Base-Backbone interact. energy: 0.456 local terms energy: -71.111140 where: bonds (distance) C4'-P energy: -14.602 bonds (distance) P-C4' energy: -14.443 flat angles C4'-P-C4' energy: -14.968 flat angles P-C4'-P energy: -10.878 tors. eta vs tors. theta energy: -16.220 Dist. restrs. and SS energy: 2.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -177.110063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.110063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.337649 (E_RNA) where: Base-Base interactions energy: -106.955 where: short stacking energy: -47.272 Base-Backbone interact. energy: -0.327 local terms energy: -70.055678 where: bonds (distance) C4'-P energy: -14.201 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -12.979 flat angles P-C4'-P energy: -12.631 tors. eta vs tors. theta energy: -13.852 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: 5, replica: 6 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -154.036898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.036898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.089985 (E_RNA) where: Base-Base interactions energy: -85.006 where: short stacking energy: -48.649 Base-Backbone interact. energy: 0.103 local terms energy: -69.186664 where: bonds (distance) C4'-P energy: -16.039 bonds (distance) P-C4' energy: -13.670 flat angles C4'-P-C4' energy: -18.640 flat angles P-C4'-P energy: -10.837 tors. eta vs tors. theta energy: -10.001 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: 108 Temperature: 1.150000 Total energy: -175.349518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.349518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.362714 (E_RNA) where: Base-Base interactions energy: -108.310 where: short stacking energy: -56.271 Base-Backbone interact. energy: -0.173 local terms energy: -66.879807 where: bonds (distance) C4'-P energy: -14.465 bonds (distance) P-C4' energy: -14.521 flat angles C4'-P-C4' energy: -14.782 flat angles P-C4'-P energy: -8.030 tors. eta vs tors. theta energy: -15.081 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: 108 Temperature: 1.200000 Total energy: -157.622622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.622622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.622622 (E_RNA) where: Base-Base interactions energy: -101.025 where: short stacking energy: -42.581 Base-Backbone interact. energy: -0.024 local terms energy: -56.574598 where: bonds (distance) C4'-P energy: -9.924 bonds (distance) P-C4' energy: -17.939 flat angles C4'-P-C4' energy: -12.654 flat angles P-C4'-P energy: -7.477 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: 8, replica: 7 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -135.896563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.896563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.057792 (E_RNA) where: Base-Base interactions energy: -80.770 where: short stacking energy: -32.816 Base-Backbone interact. energy: -0.627 local terms energy: -54.660660 where: bonds (distance) C4'-P energy: -15.095 bonds (distance) P-C4' energy: -14.917 flat angles C4'-P-C4' energy: -12.571 flat angles P-C4'-P energy: -6.616 tors. eta vs tors. theta energy: -5.461 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -141.252887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.252887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.370808 (E_RNA) where: Base-Base interactions energy: -86.070 where: short stacking energy: -40.629 Base-Backbone interact. energy: -0.103 local terms energy: -55.197541 where: bonds (distance) C4'-P energy: -16.112 bonds (distance) P-C4' energy: -12.746 flat angles C4'-P-C4' energy: -10.689 flat angles P-C4'-P energy: -9.087 tors. eta vs tors. theta energy: -6.564 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: 3 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -131.827038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.827038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.886020 (E_RNA) where: Base-Base interactions energy: -81.135 where: short stacking energy: -30.192 Base-Backbone interact. energy: -0.024 local terms energy: -50.727113 where: bonds (distance) C4'-P energy: -13.396 bonds (distance) P-C4' energy: -14.254 flat angles C4'-P-C4' energy: -12.478 flat angles P-C4'-P energy: -5.353 tors. eta vs tors. theta energy: -5.246 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -228.552403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.552403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.552403 (E_RNA) where: Base-Base interactions energy: -158.291 where: short stacking energy: -68.932 Base-Backbone interact. energy: -0.391 local terms energy: -69.870495 where: bonds (distance) C4'-P energy: -18.610 bonds (distance) P-C4' energy: -14.842 flat angles C4'-P-C4' energy: -9.885 flat angles P-C4'-P energy: -9.794 tors. eta vs tors. theta energy: -16.739 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: 2, replica: 10 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -232.493320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.493320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.721486 (E_RNA) where: Base-Base interactions energy: -158.167 where: short stacking energy: -59.045 Base-Backbone interact. energy: -0.297 local terms energy: -75.257661 where: bonds (distance) C4'-P energy: -15.864 bonds (distance) P-C4' energy: -16.551 flat angles C4'-P-C4' energy: -18.027 flat angles P-C4'-P energy: -8.465 tors. eta vs tors. theta energy: -16.350 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -234.450853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.450853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.865715 (E_RNA) where: Base-Base interactions energy: -167.194 where: short stacking energy: -62.831 Base-Backbone interact. energy: 1.077 local terms energy: -69.747888 where: bonds (distance) C4'-P energy: -12.437 bonds (distance) P-C4' energy: -16.358 flat angles C4'-P-C4' energy: -14.781 flat angles P-C4'-P energy: -10.635 tors. eta vs tors. theta energy: -15.536 Dist. restrs. and SS energy: 1.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -160.293441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.293441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.331458 (E_RNA) where: Base-Base interactions energy: -92.805 where: short stacking energy: -50.476 Base-Backbone interact. energy: 1.195 local terms energy: -68.721572 where: bonds (distance) C4'-P energy: -16.602 bonds (distance) P-C4' energy: -17.935 flat angles C4'-P-C4' energy: -14.054 flat angles P-C4'-P energy: -8.716 tors. eta vs tors. theta energy: -11.415 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: 5 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -169.017130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.017130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.027461 (E_RNA) where: Base-Base interactions energy: -104.407 where: short stacking energy: -46.141 Base-Backbone interact. energy: -0.752 local terms energy: -63.867540 where: bonds (distance) C4'-P energy: -15.493 bonds (distance) P-C4' energy: -15.441 flat angles C4'-P-C4' energy: -15.251 flat angles P-C4'-P energy: -7.893 tors. eta vs tors. theta energy: -9.790 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: 6, replica: 4 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -159.492873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.492873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.528093 (E_RNA) where: Base-Base interactions energy: -96.827 where: short stacking energy: -42.868 Base-Backbone interact. energy: -0.144 local terms energy: -62.557428 where: bonds (distance) C4'-P energy: -11.043 bonds (distance) P-C4' energy: -16.080 flat angles C4'-P-C4' energy: -9.480 flat angles P-C4'-P energy: -13.649 tors. eta vs tors. theta energy: -12.306 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -151.185246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.185246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.185246 (E_RNA) where: Base-Base interactions energy: -85.435 where: short stacking energy: -46.012 Base-Backbone interact. energy: -0.738 local terms energy: -65.011371 where: bonds (distance) C4'-P energy: -12.317 bonds (distance) P-C4' energy: -14.659 flat angles C4'-P-C4' energy: -18.033 flat angles P-C4'-P energy: -10.131 tors. eta vs tors. theta energy: -9.871 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -153.286530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.286530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.882734 (E_RNA) where: Base-Base interactions energy: -91.748 where: short stacking energy: -55.610 Base-Backbone interact. energy: -0.103 local terms energy: -62.031310 where: bonds (distance) C4'-P energy: -15.385 bonds (distance) P-C4' energy: -8.655 flat angles C4'-P-C4' energy: -13.417 flat angles P-C4'-P energy: -7.536 tors. eta vs tors. theta energy: -17.039 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -127.924268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.924268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.924268 (E_RNA) where: Base-Base interactions energy: -74.878 where: short stacking energy: -36.665 Base-Backbone interact. energy: -0.212 local terms energy: -52.834348 where: bonds (distance) C4'-P energy: -13.927 bonds (distance) P-C4' energy: -14.410 flat angles C4'-P-C4' energy: -10.866 flat angles P-C4'-P energy: -7.513 tors. eta vs tors. theta energy: -6.118 Dist. restrs. and SS energy: 0.000 (S_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: 109 Temperature: 1.350000 Total energy: -112.739631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.739631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.754955 (E_RNA) where: Base-Base interactions energy: -62.890 where: short stacking energy: -26.542 Base-Backbone interact. energy: 1.183 local terms energy: -51.047589 where: bonds (distance) C4'-P energy: -11.527 bonds (distance) P-C4' energy: -14.272 flat angles C4'-P-C4' energy: -11.484 flat angles P-C4'-P energy: -9.075 tors. eta vs tors. theta energy: -4.690 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: 10 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -234.613545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.613545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.394343 (E_RNA) where: Base-Base interactions energy: -161.873 where: short stacking energy: -66.982 Base-Backbone interact. energy: -0.066 local terms energy: -74.455631 where: bonds (distance) C4'-P energy: -14.263 bonds (distance) P-C4' energy: -17.837 flat angles C4'-P-C4' energy: -16.117 flat angles P-C4'-P energy: -9.491 tors. eta vs tors. theta energy: -16.748 Dist. restrs. and SS energy: 1.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -215.896024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.896024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.896024 (E_RNA) where: Base-Base interactions energy: -143.868 where: short stacking energy: -61.694 Base-Backbone interact. energy: -0.425 local terms energy: -71.602952 where: bonds (distance) C4'-P energy: -13.914 bonds (distance) P-C4' energy: -14.095 flat angles C4'-P-C4' energy: -14.526 flat angles P-C4'-P energy: -12.780 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: 3, replica: 8 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -228.212684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.212684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.697850 (E_RNA) where: Base-Base interactions energy: -164.606 where: short stacking energy: -62.383 Base-Backbone interact. energy: -0.361 local terms energy: -64.731039 where: bonds (distance) C4'-P energy: -12.946 bonds (distance) P-C4' energy: -15.912 flat angles C4'-P-C4' energy: -12.366 flat angles P-C4'-P energy: -8.456 tors. eta vs tors. theta energy: -15.051 Dist. restrs. and SS energy: 1.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -154.817954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.817954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.887684 (E_RNA) where: Base-Base interactions energy: -89.795 where: short stacking energy: -47.615 Base-Backbone interact. energy: -0.162 local terms energy: -64.931347 where: bonds (distance) C4'-P energy: -15.711 bonds (distance) P-C4' energy: -12.984 flat angles C4'-P-C4' energy: -14.000 flat angles P-C4'-P energy: -10.224 tors. eta vs tors. theta energy: -12.012 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -144.764761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.764761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.825458 (E_RNA) where: Base-Base interactions energy: -91.855 where: short stacking energy: -32.829 Base-Backbone interact. energy: -0.108 local terms energy: -52.862312 where: bonds (distance) C4'-P energy: -14.304 bonds (distance) P-C4' energy: -14.307 flat angles C4'-P-C4' energy: -19.153 flat angles P-C4'-P energy: -5.773 tors. eta vs tors. theta energy: 0.675 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: 4 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -148.198956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.198956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.198956 (E_RNA) where: Base-Base interactions energy: -82.859 where: short stacking energy: -38.547 Base-Backbone interact. energy: -0.084 local terms energy: -65.256216 where: bonds (distance) C4'-P energy: -16.231 bonds (distance) P-C4' energy: -17.138 flat angles C4'-P-C4' energy: -15.267 flat angles P-C4'-P energy: -6.718 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: 7, replica: 9 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -153.510607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.510607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.510607 (E_RNA) where: Base-Base interactions energy: -88.389 where: short stacking energy: -36.083 Base-Backbone interact. energy: -1.431 local terms energy: -63.689955 where: bonds (distance) C4'-P energy: -14.738 bonds (distance) P-C4' energy: -16.186 flat angles C4'-P-C4' energy: -14.389 flat angles P-C4'-P energy: -12.602 tors. eta vs tors. theta energy: -5.775 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: 8, replica: 1 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -151.133587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.133587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.133587 (E_RNA) where: Base-Base interactions energy: -87.846 where: short stacking energy: -48.947 Base-Backbone interact. energy: -2.058 local terms energy: -61.229240 where: bonds (distance) C4'-P energy: -9.346 bonds (distance) P-C4' energy: -14.744 flat angles C4'-P-C4' energy: -13.542 flat angles P-C4'-P energy: -8.890 tors. eta vs tors. theta energy: -14.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -121.199380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.199380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.199380 (E_RNA) where: Base-Base interactions energy: -64.282 where: short stacking energy: -32.494 Base-Backbone interact. energy: -0.052 local terms energy: -56.865922 where: bonds (distance) C4'-P energy: -12.698 bonds (distance) P-C4' energy: -16.231 flat angles C4'-P-C4' energy: -17.286 flat angles P-C4'-P energy: -5.486 tors. eta vs tors. theta energy: -5.165 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: 10, replica: 7 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -122.679265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.679265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.696427 (E_RNA) where: Base-Base interactions energy: -76.891 where: short stacking energy: -38.370 Base-Backbone interact. energy: 1.430 local terms energy: -47.234582 where: bonds (distance) C4'-P energy: -15.600 bonds (distance) P-C4' energy: -7.657 flat angles C4'-P-C4' energy: -6.369 flat angles P-C4'-P energy: -11.404 tors. eta vs tors. theta energy: -6.206 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -238.890692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.890692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.238059 (E_RNA) where: Base-Base interactions energy: -163.929 where: short stacking energy: -63.818 Base-Backbone interact. energy: -0.295 local terms energy: -76.014007 where: bonds (distance) C4'-P energy: -16.858 bonds (distance) P-C4' energy: -15.664 flat angles C4'-P-C4' energy: -19.043 flat angles P-C4'-P energy: -4.747 tors. eta vs tors. theta energy: -19.702 Dist. restrs. and SS energy: 1.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -230.120110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.120110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.813734 (E_RNA) where: Base-Base interactions energy: -160.163 where: short stacking energy: -59.747 Base-Backbone interact. energy: -0.548 local terms energy: -71.102612 where: bonds (distance) C4'-P energy: -16.694 bonds (distance) P-C4' energy: -16.811 flat angles C4'-P-C4' energy: -12.324 flat angles P-C4'-P energy: -8.573 tors. eta vs tors. theta energy: -16.700 Dist. restrs. and SS energy: 1.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -225.793907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.793907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.320210 (E_RNA) where: Base-Base interactions energy: -155.133 where: short stacking energy: -59.466 Base-Backbone interact. energy: -0.273 local terms energy: -71.914485 where: bonds (distance) C4'-P energy: -14.313 bonds (distance) P-C4' energy: -18.601 flat angles C4'-P-C4' energy: -13.244 flat angles P-C4'-P energy: -7.704 tors. eta vs tors. theta energy: -18.052 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: 4, replica: 5 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -170.428124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.428124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.428124 (E_RNA) where: Base-Base interactions energy: -106.746 where: short stacking energy: -42.551 Base-Backbone interact. energy: -0.721 local terms energy: -62.961779 where: bonds (distance) C4'-P energy: -10.665 bonds (distance) P-C4' energy: -18.210 flat angles C4'-P-C4' energy: -15.504 flat angles P-C4'-P energy: -6.270 tors. eta vs tors. theta energy: -12.312 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: 5, replica: 6 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -153.527295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.527295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.786714 (E_RNA) where: Base-Base interactions energy: -84.186 where: short stacking energy: -36.374 Base-Backbone interact. energy: -0.114 local terms energy: -69.486462 where: bonds (distance) C4'-P energy: -17.872 bonds (distance) P-C4' energy: -19.514 flat angles C4'-P-C4' energy: -15.400 flat angles P-C4'-P energy: -6.026 tors. eta vs tors. theta energy: -10.674 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -149.176344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.176344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.225409 (E_RNA) where: Base-Base interactions energy: -84.380 where: short stacking energy: -39.486 Base-Backbone interact. energy: -0.101 local terms energy: -64.744015 where: bonds (distance) C4'-P energy: -12.566 bonds (distance) P-C4' energy: -14.026 flat angles C4'-P-C4' energy: -16.460 flat angles P-C4'-P energy: -10.618 tors. eta vs tors. theta energy: -11.074 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -147.586594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.586594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.802793 (E_RNA) where: Base-Base interactions energy: -80.837 where: short stacking energy: -43.269 Base-Backbone interact. energy: -0.290 local terms energy: -67.676355 where: bonds (distance) C4'-P energy: -16.878 bonds (distance) P-C4' energy: -15.528 flat angles C4'-P-C4' energy: -14.041 flat angles P-C4'-P energy: -13.782 tors. eta vs tors. theta energy: -7.448 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -122.325027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.325027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.325027 (E_RNA) where: Base-Base interactions energy: -67.029 where: short stacking energy: -33.391 Base-Backbone interact. energy: 0.621 local terms energy: -55.917666 where: bonds (distance) C4'-P energy: -8.888 bonds (distance) P-C4' energy: -13.702 flat angles C4'-P-C4' energy: -14.219 flat angles P-C4'-P energy: -8.684 tors. eta vs tors. theta energy: -10.425 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: 9, replica: 1 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -154.592229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.592229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.691369 (E_RNA) where: Base-Base interactions energy: -101.217 where: short stacking energy: -48.882 Base-Backbone interact. energy: 1.113 local terms energy: -55.587709 where: bonds (distance) C4'-P energy: -6.266 bonds (distance) P-C4' energy: -14.855 flat angles C4'-P-C4' energy: -12.316 flat angles P-C4'-P energy: -11.933 tors. eta vs tors. theta energy: -10.217 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -127.960446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.960446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.969301 (E_RNA) where: Base-Base interactions energy: -69.013 where: short stacking energy: -31.950 Base-Backbone interact. energy: 0.268 local terms energy: -59.223921 where: bonds (distance) C4'-P energy: -8.127 bonds (distance) P-C4' energy: -17.834 flat angles C4'-P-C4' energy: -14.853 flat angles P-C4'-P energy: -10.567 tors. eta vs tors. theta energy: -7.842 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: 112 Temperature: 0.900000 Total energy: -238.801494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.801494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.267866 (E_RNA) where: Base-Base interactions energy: -167.993 where: short stacking energy: -63.903 Base-Backbone interact. energy: -0.239 local terms energy: -72.035877 where: bonds (distance) C4'-P energy: -11.402 bonds (distance) P-C4' energy: -14.818 flat angles C4'-P-C4' energy: -15.350 flat angles P-C4'-P energy: -14.199 tors. eta vs tors. theta energy: -16.266 Dist. restrs. and SS energy: 1.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -220.871185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.871185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.678280 (E_RNA) where: Base-Base interactions energy: -150.635 where: short stacking energy: -58.386 Base-Backbone interact. energy: -0.254 local terms energy: -70.788630 where: bonds (distance) C4'-P energy: -17.206 bonds (distance) P-C4' energy: -14.420 flat angles C4'-P-C4' energy: -16.884 flat angles P-C4'-P energy: -8.991 tors. eta vs tors. theta energy: -13.288 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -206.838315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.838315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.882893 (E_RNA) where: Base-Base interactions energy: -134.076 where: short stacking energy: -61.220 Base-Backbone interact. energy: -0.296 local terms energy: -75.511455 where: bonds (distance) C4'-P energy: -16.842 bonds (distance) P-C4' energy: -16.240 flat angles C4'-P-C4' energy: -13.203 flat angles P-C4'-P energy: -8.357 tors. eta vs tors. theta energy: -20.869 Dist. restrs. and SS energy: 3.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -217.801713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.801713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.974072 (E_RNA) where: Base-Base interactions energy: -149.235 where: short stacking energy: -63.922 Base-Backbone interact. energy: -0.373 local terms energy: -70.365811 where: bonds (distance) C4'-P energy: -15.564 bonds (distance) P-C4' energy: -17.176 flat angles C4'-P-C4' energy: -14.302 flat angles P-C4'-P energy: -9.682 tors. eta vs tors. theta energy: -13.642 Dist. restrs. and SS energy: 2.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -158.796317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.796317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.796317 (E_RNA) where: Base-Base interactions energy: -95.190 where: short stacking energy: -53.073 Base-Backbone interact. energy: -0.024 local terms energy: -63.582393 where: bonds (distance) C4'-P energy: -15.858 bonds (distance) P-C4' energy: -12.592 flat angles C4'-P-C4' energy: -16.986 flat angles P-C4'-P energy: -8.375 tors. eta vs tors. theta energy: -9.771 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: 6, replica: 6 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -152.369391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.369391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.549730 (E_RNA) where: Base-Base interactions energy: -96.934 where: short stacking energy: -44.324 Base-Backbone interact. energy: -0.082 local terms energy: -55.533709 where: bonds (distance) C4'-P energy: -12.255 bonds (distance) P-C4' energy: -12.522 flat angles C4'-P-C4' energy: -11.696 flat angles P-C4'-P energy: -11.865 tors. eta vs tors. theta energy: -7.195 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: 4 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -140.315519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.315519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.319230 (E_RNA) where: Base-Base interactions energy: -79.328 where: short stacking energy: -33.409 Base-Backbone interact. energy: 0.707 local terms energy: -61.698489 where: bonds (distance) C4'-P energy: -17.447 bonds (distance) P-C4' energy: -16.823 flat angles C4'-P-C4' energy: -10.288 flat angles P-C4'-P energy: -7.587 tors. eta vs tors. theta energy: -9.554 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: 3 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -122.372227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.372227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.631016 (E_RNA) where: Base-Base interactions energy: -72.639 where: short stacking energy: -31.664 Base-Backbone interact. energy: -0.298 local terms energy: -52.693714 where: bonds (distance) C4'-P energy: -16.518 bonds (distance) P-C4' energy: -17.132 flat angles C4'-P-C4' energy: -11.043 flat angles P-C4'-P energy: -6.127 tors. eta vs tors. theta energy: -1.874 Dist. restrs. and SS energy: 3.259 (S_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: 112 Temperature: 1.300000 Total energy: -139.625578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.625578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.651096 (E_RNA) where: Base-Base interactions energy: -84.262 where: short stacking energy: -36.913 Base-Backbone interact. energy: -0.228 local terms energy: -55.161405 where: bonds (distance) C4'-P energy: -16.753 bonds (distance) P-C4' energy: -16.393 flat angles C4'-P-C4' energy: -12.751 flat angles P-C4'-P energy: -4.915 tors. eta vs tors. theta energy: -4.350 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: 10, replica: 1 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -150.942193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.942193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.942193 (E_RNA) where: Base-Base interactions energy: -94.042 where: short stacking energy: -51.094 Base-Backbone interact. energy: -0.031 local terms energy: -56.869622 where: bonds (distance) C4'-P energy: -9.184 bonds (distance) P-C4' energy: -13.460 flat angles C4'-P-C4' energy: -12.179 flat angles P-C4'-P energy: -9.720 tors. eta vs tors. theta energy: -12.328 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: 1, replica: 8 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -239.961740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.961740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.928667 (E_RNA) where: Base-Base interactions energy: -160.215 where: short stacking energy: -68.709 Base-Backbone interact. energy: -0.169 local terms energy: -80.544896 where: bonds (distance) C4'-P energy: -16.738 bonds (distance) P-C4' energy: -16.387 flat angles C4'-P-C4' energy: -17.522 flat angles P-C4'-P energy: -11.943 tors. eta vs tors. theta energy: -17.955 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -227.610285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.610285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.723244 (E_RNA) where: Base-Base interactions energy: -161.282 where: short stacking energy: -57.378 Base-Backbone interact. energy: -0.097 local terms energy: -66.344026 where: bonds (distance) C4'-P energy: -18.022 bonds (distance) P-C4' energy: -14.009 flat angles C4'-P-C4' energy: -13.728 flat angles P-C4'-P energy: -6.021 tors. eta vs tors. theta energy: -14.563 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: 3, replica: 5 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -199.714749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.714749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.901897 (E_RNA) where: Base-Base interactions energy: -133.802 where: short stacking energy: -54.272 Base-Backbone interact. energy: -0.383 local terms energy: -68.716915 where: bonds (distance) C4'-P energy: -14.764 bonds (distance) P-C4' energy: -17.696 flat angles C4'-P-C4' energy: -17.322 flat angles P-C4'-P energy: -4.552 tors. eta vs tors. theta energy: -14.384 Dist. restrs. and SS energy: 3.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -218.849616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.849616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.077642 (E_RNA) where: Base-Base interactions energy: -151.563 where: short stacking energy: -60.830 Base-Backbone interact. energy: -0.155 local terms energy: -68.360304 where: bonds (distance) C4'-P energy: -12.367 bonds (distance) P-C4' energy: -15.941 flat angles C4'-P-C4' energy: -17.574 flat angles P-C4'-P energy: -8.071 tors. eta vs tors. theta energy: -14.406 Dist. restrs. and SS energy: 1.228 (S_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: 113 Temperature: 1.100000 Total energy: -156.052293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.052293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.052293 (E_RNA) where: Base-Base interactions energy: -92.499 where: short stacking energy: -39.705 Base-Backbone interact. energy: -0.153 local terms energy: -63.400067 where: bonds (distance) C4'-P energy: -16.026 bonds (distance) P-C4' energy: -17.840 flat angles C4'-P-C4' energy: -13.759 flat angles P-C4'-P energy: -9.374 tors. eta vs tors. theta energy: -6.401 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: 6, replica: 4 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -147.309877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.309877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.309877 (E_RNA) where: Base-Base interactions energy: -82.151 where: short stacking energy: -45.822 Base-Backbone interact. energy: -0.229 local terms energy: -64.929900 where: bonds (distance) C4'-P energy: -18.494 bonds (distance) P-C4' energy: -13.202 flat angles C4'-P-C4' energy: -16.938 flat angles P-C4'-P energy: -10.325 tors. eta vs tors. theta energy: -5.971 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: 6 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -159.682129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.682129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.682129 (E_RNA) where: Base-Base interactions energy: -96.654 where: short stacking energy: -57.045 Base-Backbone interact. energy: -0.003 local terms energy: -63.025041 where: bonds (distance) C4'-P energy: -14.197 bonds (distance) P-C4' energy: -17.815 flat angles C4'-P-C4' energy: -10.349 flat angles P-C4'-P energy: -10.694 tors. eta vs tors. theta energy: -9.970 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: 7 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -143.160536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.160536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.205835 (E_RNA) where: Base-Base interactions energy: -85.688 where: short stacking energy: -38.778 Base-Backbone interact. energy: -0.278 local terms energy: -57.240508 where: bonds (distance) C4'-P energy: -12.801 bonds (distance) P-C4' energy: -16.233 flat angles C4'-P-C4' energy: -14.133 flat angles P-C4'-P energy: -9.263 tors. eta vs tors. theta energy: -4.811 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: 3 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -142.231484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.231484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.477830 (E_RNA) where: Base-Base interactions energy: -83.329 where: short stacking energy: -43.623 Base-Backbone interact. energy: -0.796 local terms energy: -61.352778 where: bonds (distance) C4'-P energy: -15.189 bonds (distance) P-C4' energy: -12.177 flat angles C4'-P-C4' energy: -17.146 flat angles P-C4'-P energy: -6.113 tors. eta vs tors. theta energy: -10.727 Dist. restrs. and SS energy: 3.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -137.094833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.094833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.297153 (E_RNA) where: Base-Base interactions energy: -76.477 where: short stacking energy: -33.281 Base-Backbone interact. energy: -0.407 local terms energy: -60.413681 where: bonds (distance) C4'-P energy: -14.659 bonds (distance) P-C4' energy: -12.870 flat angles C4'-P-C4' energy: -9.968 flat angles P-C4'-P energy: -11.975 tors. eta vs tors. theta energy: -10.943 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: 1, replica: 8 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -238.509428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.509428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.361211 (E_RNA) where: Base-Base interactions energy: -170.699 where: short stacking energy: -64.849 Base-Backbone interact. energy: -0.487 local terms energy: -69.175424 where: bonds (distance) C4'-P energy: -14.254 bonds (distance) P-C4' energy: -14.711 flat angles C4'-P-C4' energy: -13.154 flat angles P-C4'-P energy: -12.276 tors. eta vs tors. theta energy: -14.781 Dist. restrs. and SS energy: 1.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -231.459687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.459687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.148925 (E_RNA) where: Base-Base interactions energy: -160.037 where: short stacking energy: -65.358 Base-Backbone interact. energy: -0.289 local terms energy: -72.823204 where: bonds (distance) C4'-P energy: -14.325 bonds (distance) P-C4' energy: -16.377 flat angles C4'-P-C4' energy: -14.602 flat angles P-C4'-P energy: -9.289 tors. eta vs tors. theta energy: -18.231 Dist. restrs. and SS energy: 1.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -229.021542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.021542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.445473 (E_RNA) where: Base-Base interactions energy: -157.509 where: short stacking energy: -64.265 Base-Backbone interact. energy: 0.824 local terms energy: -73.759884 where: bonds (distance) C4'-P energy: -14.655 bonds (distance) P-C4' energy: -17.027 flat angles C4'-P-C4' energy: -15.433 flat angles P-C4'-P energy: -11.624 tors. eta vs tors. theta energy: -15.022 Dist. restrs. and SS energy: 1.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -165.873932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.873932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.873932 (E_RNA) where: Base-Base interactions energy: -106.593 where: short stacking energy: -42.185 Base-Backbone interact. energy: 1.572 local terms energy: -60.853688 where: bonds (distance) C4'-P energy: -15.394 bonds (distance) P-C4' energy: -18.296 flat angles C4'-P-C4' energy: -10.270 flat angles P-C4'-P energy: -10.129 tors. eta vs tors. theta energy: -6.765 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: 5, replica: 4 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -155.736114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.736114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.752810 (E_RNA) where: Base-Base interactions energy: -93.456 where: short stacking energy: -52.539 Base-Backbone interact. energy: -0.071 local terms energy: -62.225816 where: bonds (distance) C4'-P energy: -16.060 bonds (distance) P-C4' energy: -11.516 flat angles C4'-P-C4' energy: -14.806 flat angles P-C4'-P energy: -6.996 tors. eta vs tors. theta energy: -12.848 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: 9 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -162.106121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.106121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.354762 (E_RNA) where: Base-Base interactions energy: -105.688 where: short stacking energy: -33.206 Base-Backbone interact. energy: -0.292 local terms energy: -56.373934 where: bonds (distance) C4'-P energy: -15.236 bonds (distance) P-C4' energy: -14.044 flat angles C4'-P-C4' energy: -13.319 flat angles P-C4'-P energy: -7.060 tors. eta vs tors. theta energy: -6.716 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: 7, replica: 7 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -136.784164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.784164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.784164 (E_RNA) where: Base-Base interactions energy: -81.040 where: short stacking energy: -34.622 Base-Backbone interact. energy: -0.111 local terms energy: -55.632774 where: bonds (distance) C4'-P energy: -11.029 bonds (distance) P-C4' energy: -16.964 flat angles C4'-P-C4' energy: -10.502 flat angles P-C4'-P energy: -8.701 tors. eta vs tors. theta energy: -8.437 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: 8, replica: 6 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -151.430036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.430036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.430036 (E_RNA) where: Base-Base interactions energy: -96.689 where: short stacking energy: -46.487 Base-Backbone interact. energy: -1.268 local terms energy: -53.472710 where: bonds (distance) C4'-P energy: -8.220 bonds (distance) P-C4' energy: -13.686 flat angles C4'-P-C4' energy: -14.575 flat angles P-C4'-P energy: -6.523 tors. eta vs tors. theta energy: -10.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -118.096036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.096036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.133125 (E_RNA) where: Base-Base interactions energy: -64.017 where: short stacking energy: -28.795 Base-Backbone interact. energy: -0.576 local terms energy: -53.540197 where: bonds (distance) C4'-P energy: -11.395 bonds (distance) P-C4' energy: -16.066 flat angles C4'-P-C4' energy: -10.015 flat angles P-C4'-P energy: -9.080 tors. eta vs tors. theta energy: -6.984 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: 3 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -128.166434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.166434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.424496 (E_RNA) where: Base-Base interactions energy: -74.092 where: short stacking energy: -31.740 Base-Backbone interact. energy: 0.469 local terms energy: -54.802029 where: bonds (distance) C4'-P energy: -13.572 bonds (distance) P-C4' energy: -14.716 flat angles C4'-P-C4' energy: -11.422 flat angles P-C4'-P energy: -9.099 tors. eta vs tors. theta energy: -5.993 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: 1, replica: 8 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -225.891945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.891945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.983024 (E_RNA) where: Base-Base interactions energy: -157.260 where: short stacking energy: -65.158 Base-Backbone interact. energy: -0.476 local terms energy: -69.246783 where: bonds (distance) C4'-P energy: -13.982 bonds (distance) P-C4' energy: -16.029 flat angles C4'-P-C4' energy: -13.753 flat angles P-C4'-P energy: -11.219 tors. eta vs tors. theta energy: -14.265 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -229.606061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.606061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.144154 (E_RNA) where: Base-Base interactions energy: -161.189 where: short stacking energy: -58.077 Base-Backbone interact. energy: -0.270 local terms energy: -70.685344 where: bonds (distance) C4'-P energy: -15.704 bonds (distance) P-C4' energy: -14.536 flat angles C4'-P-C4' energy: -14.123 flat angles P-C4'-P energy: -11.575 tors. eta vs tors. theta energy: -14.748 Dist. restrs. and SS energy: 2.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -226.571295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.571295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.236208 (E_RNA) where: Base-Base interactions energy: -159.363 where: short stacking energy: -58.356 Base-Backbone interact. energy: -0.403 local terms energy: -68.470017 where: bonds (distance) C4'-P energy: -17.517 bonds (distance) P-C4' energy: -12.134 flat angles C4'-P-C4' energy: -13.542 flat angles P-C4'-P energy: -9.140 tors. eta vs tors. theta energy: -16.138 Dist. restrs. and SS energy: 1.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -181.811956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.811956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.019583 (E_RNA) where: Base-Base interactions energy: -116.108 where: short stacking energy: -50.295 Base-Backbone interact. energy: -0.523 local terms energy: -65.387851 where: bonds (distance) C4'-P energy: -14.417 bonds (distance) P-C4' energy: -16.861 flat angles C4'-P-C4' energy: -15.437 flat angles P-C4'-P energy: -8.467 tors. eta vs tors. theta energy: -10.206 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -158.150003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.150003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.193057 (E_RNA) where: Base-Base interactions energy: -91.326 where: short stacking energy: -51.142 Base-Backbone interact. energy: -0.002 local terms energy: -66.865639 where: bonds (distance) C4'-P energy: -14.694 bonds (distance) P-C4' energy: -16.024 flat angles C4'-P-C4' energy: -14.859 flat angles P-C4'-P energy: -9.391 tors. eta vs tors. theta energy: -11.898 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: 115 Temperature: 1.150000 Total energy: -154.530602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.530602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.688083 (E_RNA) where: Base-Base interactions energy: -86.815 where: short stacking energy: -39.659 Base-Backbone interact. energy: -0.154 local terms energy: -67.718599 where: bonds (distance) C4'-P energy: -14.710 bonds (distance) P-C4' energy: -13.958 flat angles C4'-P-C4' energy: -14.328 flat angles P-C4'-P energy: -10.290 tors. eta vs tors. theta energy: -14.433 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: 9 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -143.230694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.230694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.230694 (E_RNA) where: Base-Base interactions energy: -84.349 where: short stacking energy: -42.161 Base-Backbone interact. energy: -0.076 local terms energy: -58.805355 where: bonds (distance) C4'-P energy: -12.235 bonds (distance) P-C4' energy: -15.719 flat angles C4'-P-C4' energy: -16.876 flat angles P-C4'-P energy: -10.513 tors. eta vs tors. theta energy: -3.462 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: 8, replica: 6 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -165.447888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.447888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.645739 (E_RNA) where: Base-Base interactions energy: -110.580 where: short stacking energy: -48.125 Base-Backbone interact. energy: -0.954 local terms energy: -54.111729 where: bonds (distance) C4'-P energy: -15.637 bonds (distance) P-C4' energy: -13.370 flat angles C4'-P-C4' energy: -11.583 flat angles P-C4'-P energy: -7.505 tors. eta vs tors. theta energy: -6.017 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: 9, replica: 1 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -131.825781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.825781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.884278 (E_RNA) where: Base-Base interactions energy: -72.712 where: short stacking energy: -40.520 Base-Backbone interact. energy: -0.253 local terms energy: -58.919672 where: bonds (distance) C4'-P energy: -14.789 bonds (distance) P-C4' energy: -15.892 flat angles C4'-P-C4' energy: -15.914 flat angles P-C4'-P energy: -6.866 tors. eta vs tors. theta energy: -5.460 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: 115 Temperature: 1.350000 Total energy: -129.361816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.361816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.361816 (E_RNA) where: Base-Base interactions energy: -75.280 where: short stacking energy: -34.493 Base-Backbone interact. energy: -0.119 local terms energy: -53.962845 where: bonds (distance) C4'-P energy: -9.005 bonds (distance) P-C4' energy: -13.828 flat angles C4'-P-C4' energy: -14.023 flat angles P-C4'-P energy: -11.005 tors. eta vs tors. theta energy: -6.101 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: 2 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -239.688028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.688028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.234678 (E_RNA) where: Base-Base interactions energy: -166.208 where: short stacking energy: -59.791 Base-Backbone interact. energy: -0.374 local terms energy: -75.652595 where: bonds (distance) C4'-P energy: -14.996 bonds (distance) P-C4' energy: -16.162 flat angles C4'-P-C4' energy: -15.899 flat angles P-C4'-P energy: -13.232 tors. eta vs tors. theta energy: -15.364 Dist. restrs. and SS energy: 2.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -228.842937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.842937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.290619 (E_RNA) where: Base-Base interactions energy: -152.422 where: short stacking energy: -61.780 Base-Backbone interact. energy: -0.178 local terms energy: -77.690796 where: bonds (distance) C4'-P energy: -18.659 bonds (distance) P-C4' energy: -15.201 flat angles C4'-P-C4' energy: -16.533 flat angles P-C4'-P energy: -13.331 tors. eta vs tors. theta energy: -13.968 Dist. restrs. and SS energy: 1.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -202.451189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.451189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.451189 (E_RNA) where: Base-Base interactions energy: -136.736 where: short stacking energy: -48.102 Base-Backbone interact. energy: -1.239 local terms energy: -64.476173 where: bonds (distance) C4'-P energy: -16.453 bonds (distance) P-C4' energy: -17.295 flat angles C4'-P-C4' energy: -15.738 flat angles P-C4'-P energy: -6.432 tors. eta vs tors. theta energy: -8.559 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -224.838688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.838688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.569969 (E_RNA) where: Base-Base interactions energy: -157.680 where: short stacking energy: -60.302 Base-Backbone interact. energy: 0.176 local terms energy: -69.066692 where: bonds (distance) C4'-P energy: -12.993 bonds (distance) P-C4' energy: -17.503 flat angles C4'-P-C4' energy: -15.164 flat angles P-C4'-P energy: -8.464 tors. eta vs tors. theta energy: -14.944 Dist. restrs. and SS energy: 1.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -157.230016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.230016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.255714 (E_RNA) where: Base-Base interactions energy: -98.338 where: short stacking energy: -47.774 Base-Backbone interact. energy: 2.387 local terms energy: -61.303942 where: bonds (distance) C4'-P energy: -14.144 bonds (distance) P-C4' energy: -16.361 flat angles C4'-P-C4' energy: -14.529 flat angles P-C4'-P energy: -7.405 tors. eta vs tors. theta energy: -8.866 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: 7 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -139.299642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.299642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.343022 (E_RNA) where: Base-Base interactions energy: -75.463 where: short stacking energy: -45.268 Base-Backbone interact. energy: -0.074 local terms energy: -63.805174 where: bonds (distance) C4'-P energy: -12.910 bonds (distance) P-C4' energy: -14.144 flat angles C4'-P-C4' energy: -17.675 flat angles P-C4'-P energy: -13.312 tors. eta vs tors. theta energy: -5.765 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: 116 Temperature: 1.200000 Total energy: -134.582186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.582186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.648326 (E_RNA) where: Base-Base interactions energy: -76.684 where: short stacking energy: -31.452 Base-Backbone interact. energy: -0.700 local terms energy: -57.264757 where: bonds (distance) C4'-P energy: -16.721 bonds (distance) P-C4' energy: -15.085 flat angles C4'-P-C4' energy: -11.624 flat angles P-C4'-P energy: -10.451 tors. eta vs tors. theta energy: -3.384 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: 8, replica: 6 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -143.103435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.103435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.124758 (E_RNA) where: Base-Base interactions energy: -76.423 where: short stacking energy: -38.790 Base-Backbone interact. energy: -0.191 local terms energy: -66.510544 where: bonds (distance) C4'-P energy: -13.096 bonds (distance) P-C4' energy: -16.907 flat angles C4'-P-C4' energy: -15.722 flat angles P-C4'-P energy: -11.405 tors. eta vs tors. theta energy: -9.381 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: 116 Temperature: 1.300000 Total energy: -107.364812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.364812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.364812 (E_RNA) where: Base-Base interactions energy: -62.807 where: short stacking energy: -31.266 Base-Backbone interact. energy: -0.177 local terms energy: -44.380880 where: bonds (distance) C4'-P energy: -7.854 bonds (distance) P-C4' energy: -14.075 flat angles C4'-P-C4' energy: -11.586 flat angles P-C4'-P energy: -9.356 tors. eta vs tors. theta energy: -1.510 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -129.386886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.386886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.391317 (E_RNA) where: Base-Base interactions energy: -74.866 where: short stacking energy: -34.016 Base-Backbone interact. energy: -1.087 local terms energy: -53.438788 where: bonds (distance) C4'-P energy: -7.651 bonds (distance) P-C4' energy: -17.457 flat angles C4'-P-C4' energy: -18.499 flat angles P-C4'-P energy: -8.789 tors. eta vs tors. theta energy: -1.043 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -235.144105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.144105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.893338 (E_RNA) where: Base-Base interactions energy: -166.757 where: short stacking energy: -62.362 Base-Backbone interact. energy: -0.361 local terms energy: -69.775522 where: bonds (distance) C4'-P energy: -16.880 bonds (distance) P-C4' energy: -13.272 flat angles C4'-P-C4' energy: -17.759 flat angles P-C4'-P energy: -8.536 tors. eta vs tors. theta energy: -13.329 Dist. restrs. and SS energy: 1.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -232.843888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.843888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.461069 (E_RNA) where: Base-Base interactions energy: -160.625 where: short stacking energy: -64.918 Base-Backbone interact. energy: -0.307 local terms energy: -73.529531 where: bonds (distance) C4'-P energy: -17.951 bonds (distance) P-C4' energy: -11.818 flat angles C4'-P-C4' energy: -14.795 flat angles P-C4'-P energy: -13.272 tors. eta vs tors. theta energy: -15.693 Dist. restrs. and SS energy: 1.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -194.953625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.953625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.954254 (E_RNA) where: Base-Base interactions energy: -129.668 where: short stacking energy: -49.941 Base-Backbone interact. energy: -0.086 local terms energy: -65.199913 where: bonds (distance) C4'-P energy: -12.552 bonds (distance) P-C4' energy: -15.197 flat angles C4'-P-C4' energy: -15.192 flat angles P-C4'-P energy: -10.232 tors. eta vs tors. theta energy: -12.027 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: 117 Temperature: 1.050000 Total energy: -224.423013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.423013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.689515 (E_RNA) where: Base-Base interactions energy: -152.487 where: short stacking energy: -63.410 Base-Backbone interact. energy: -0.723 local terms energy: -73.479015 where: bonds (distance) C4'-P energy: -15.881 bonds (distance) P-C4' energy: -17.802 flat angles C4'-P-C4' energy: -11.553 flat angles P-C4'-P energy: -11.475 tors. eta vs tors. theta energy: -16.769 Dist. restrs. and SS energy: 2.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -159.190483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.190483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.743268 (E_RNA) where: Base-Base interactions energy: -101.980 where: short stacking energy: -36.979 Base-Backbone interact. energy: -0.572 local terms energy: -57.191698 where: bonds (distance) C4'-P energy: -16.763 bonds (distance) P-C4' energy: -14.684 flat angles C4'-P-C4' energy: -9.844 flat angles P-C4'-P energy: -8.136 tors. eta vs tors. theta energy: -7.764 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -135.513730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.513730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.568442 (E_RNA) where: Base-Base interactions energy: -70.397 where: short stacking energy: -38.376 Base-Backbone interact. energy: -0.028 local terms energy: -65.143246 where: bonds (distance) C4'-P energy: -15.058 bonds (distance) P-C4' energy: -16.181 flat angles C4'-P-C4' energy: -13.612 flat angles P-C4'-P energy: -12.267 tors. eta vs tors. theta energy: -8.025 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -147.381582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.381582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.689892 (E_RNA) where: Base-Base interactions energy: -84.734 where: short stacking energy: -42.819 Base-Backbone interact. energy: -0.466 local terms energy: -62.489855 where: bonds (distance) C4'-P energy: -9.962 bonds (distance) P-C4' energy: -13.445 flat angles C4'-P-C4' energy: -18.752 flat angles P-C4'-P energy: -10.785 tors. eta vs tors. theta energy: -9.546 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -119.043072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.043072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.048694 (E_RNA) where: Base-Base interactions energy: -72.925 where: short stacking energy: -35.579 Base-Backbone interact. energy: -0.067 local terms energy: -46.056793 where: bonds (distance) C4'-P energy: -8.852 bonds (distance) P-C4' energy: -15.604 flat angles C4'-P-C4' energy: -14.423 flat angles P-C4'-P energy: -3.823 tors. eta vs tors. theta energy: -3.355 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: 6 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -125.108560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.108560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.125335 (E_RNA) where: Base-Base interactions energy: -72.682 where: short stacking energy: -33.486 Base-Backbone interact. energy: 0.687 local terms energy: -53.130322 where: bonds (distance) C4'-P energy: -12.412 bonds (distance) P-C4' energy: -18.538 flat angles C4'-P-C4' energy: -9.687 flat angles P-C4'-P energy: -7.434 tors. eta vs tors. theta energy: -5.060 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: 1 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -131.949561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.949561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.949561 (E_RNA) where: Base-Base interactions energy: -78.455 where: short stacking energy: -28.438 Base-Backbone interact. energy: -1.886 local terms energy: -51.608711 where: bonds (distance) C4'-P energy: -14.202 bonds (distance) P-C4' energy: -5.347 flat angles C4'-P-C4' energy: -16.764 flat angles P-C4'-P energy: -8.660 tors. eta vs tors. theta energy: -6.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -242.741678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.741678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.396400 (E_RNA) where: Base-Base interactions energy: -166.686 where: short stacking energy: -61.563 Base-Backbone interact. energy: -0.075 local terms energy: -77.634816 where: bonds (distance) C4'-P energy: -15.543 bonds (distance) P-C4' energy: -18.141 flat angles C4'-P-C4' energy: -18.898 flat angles P-C4'-P energy: -8.920 tors. eta vs tors. theta energy: -16.133 Dist. restrs. and SS energy: 1.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -231.015778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.015778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.649329 (E_RNA) where: Base-Base interactions energy: -164.025 where: short stacking energy: -55.281 Base-Backbone interact. energy: -0.307 local terms energy: -68.317348 where: bonds (distance) C4'-P energy: -12.293 bonds (distance) P-C4' energy: -16.733 flat angles C4'-P-C4' energy: -16.542 flat angles P-C4'-P energy: -10.164 tors. eta vs tors. theta energy: -12.585 Dist. restrs. and SS energy: 1.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -196.117105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.117105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.137025 (E_RNA) where: Base-Base interactions energy: -127.764 where: short stacking energy: -56.009 Base-Backbone interact. energy: -0.101 local terms energy: -68.272077 where: bonds (distance) C4'-P energy: -15.384 bonds (distance) P-C4' energy: -16.722 flat angles C4'-P-C4' energy: -11.629 flat angles P-C4'-P energy: -9.686 tors. eta vs tors. theta energy: -14.850 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: 10 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -195.584840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.584840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.531809 (E_RNA) where: Base-Base interactions energy: -132.447 where: short stacking energy: -59.826 Base-Backbone interact. energy: -0.548 local terms energy: -63.536596 where: bonds (distance) C4'-P energy: -11.828 bonds (distance) P-C4' energy: -15.880 flat angles C4'-P-C4' energy: -13.254 flat angles P-C4'-P energy: -8.737 tors. eta vs tors. theta energy: -13.838 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -136.172642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.172642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.172642 (E_RNA) where: Base-Base interactions energy: -77.610 where: short stacking energy: -43.436 Base-Backbone interact. energy: -0.769 local terms energy: -57.794074 where: bonds (distance) C4'-P energy: -16.926 bonds (distance) P-C4' energy: -11.753 flat angles C4'-P-C4' energy: -13.284 flat angles P-C4'-P energy: -8.060 tors. eta vs tors. theta energy: -7.771 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: 6, replica: 4 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -173.064804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.064804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.514175 (E_RNA) where: Base-Base interactions energy: -118.045 where: short stacking energy: -34.280 Base-Backbone interact. energy: -0.118 local terms energy: -55.351382 where: bonds (distance) C4'-P energy: -11.794 bonds (distance) P-C4' energy: -14.202 flat angles C4'-P-C4' energy: -12.618 flat angles P-C4'-P energy: -8.885 tors. eta vs tors. theta energy: -7.852 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -148.500824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.500824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.604326 (E_RNA) where: Base-Base interactions energy: -87.030 where: short stacking energy: -35.652 Base-Backbone interact. energy: -0.022 local terms energy: -61.552384 where: bonds (distance) C4'-P energy: -14.754 bonds (distance) P-C4' energy: -17.073 flat angles C4'-P-C4' energy: -15.157 flat angles P-C4'-P energy: -6.159 tors. eta vs tors. theta energy: -8.409 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: 3 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -148.309541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.309541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.327853 (E_RNA) where: Base-Base interactions energy: -77.769 where: short stacking energy: -41.585 Base-Backbone interact. energy: -0.206 local terms energy: -70.353240 where: bonds (distance) C4'-P energy: -15.149 bonds (distance) P-C4' energy: -16.339 flat angles C4'-P-C4' energy: -16.156 flat angles P-C4'-P energy: -11.962 tors. eta vs tors. theta energy: -10.748 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -145.718668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.718668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.764547 (E_RNA) where: Base-Base interactions energy: -92.653 where: short stacking energy: -38.052 Base-Backbone interact. energy: -0.054 local terms energy: -53.057003 where: bonds (distance) C4'-P energy: -6.806 bonds (distance) P-C4' energy: -14.325 flat angles C4'-P-C4' energy: -14.245 flat angles P-C4'-P energy: -11.320 tors. eta vs tors. theta energy: -6.360 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: 6 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -122.706492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.706492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.716552 (E_RNA) where: Base-Base interactions energy: -72.319 where: short stacking energy: -29.896 Base-Backbone interact. energy: -1.070 local terms energy: -49.327181 where: bonds (distance) C4'-P energy: -12.168 bonds (distance) P-C4' energy: -13.370 flat angles C4'-P-C4' energy: -18.496 flat angles P-C4'-P energy: -4.723 tors. eta vs tors. theta energy: -0.570 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: 119 Temperature: 0.900000 Total energy: -240.818313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.818313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.410925 (E_RNA) where: Base-Base interactions energy: -164.992 where: short stacking energy: -63.035 Base-Backbone interact. energy: -0.309 local terms energy: -77.110477 where: bonds (distance) C4'-P energy: -16.763 bonds (distance) P-C4' energy: -18.115 flat angles C4'-P-C4' energy: -16.584 flat angles P-C4'-P energy: -10.492 tors. eta vs tors. theta energy: -15.156 Dist. restrs. and SS energy: 1.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -234.668737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.668737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.782492 (E_RNA) where: Base-Base interactions energy: -161.228 where: short stacking energy: -63.881 Base-Backbone interact. energy: -0.183 local terms energy: -74.371330 where: bonds (distance) C4'-P energy: -16.411 bonds (distance) P-C4' energy: -16.275 flat angles C4'-P-C4' energy: -15.022 flat angles P-C4'-P energy: -9.388 tors. eta vs tors. theta energy: -17.275 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -189.957835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.957835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.957835 (E_RNA) where: Base-Base interactions energy: -117.955 where: short stacking energy: -55.126 Base-Backbone interact. energy: -0.014 local terms energy: -71.988485 where: bonds (distance) C4'-P energy: -17.248 bonds (distance) P-C4' energy: -11.810 flat angles C4'-P-C4' energy: -16.411 flat angles P-C4'-P energy: -12.124 tors. eta vs tors. theta energy: -14.396 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: 4, replica: 10 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -219.854644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.854644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.224363 (E_RNA) where: Base-Base interactions energy: -148.907 where: short stacking energy: -59.892 Base-Backbone interact. energy: -0.526 local terms energy: -71.791836 where: bonds (distance) C4'-P energy: -15.625 bonds (distance) P-C4' energy: -15.292 flat angles C4'-P-C4' energy: -15.117 flat angles P-C4'-P energy: -7.507 tors. eta vs tors. theta energy: -18.252 Dist. restrs. and SS energy: 1.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -139.356674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.356674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.356674 (E_RNA) where: Base-Base interactions energy: -85.320 where: short stacking energy: -45.743 Base-Backbone interact. energy: -0.911 local terms energy: -53.125881 where: bonds (distance) C4'-P energy: -12.598 bonds (distance) P-C4' energy: -10.955 flat angles C4'-P-C4' energy: -17.491 flat angles P-C4'-P energy: -4.221 tors. eta vs tors. theta energy: -7.861 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: 6, replica: 7 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -148.464473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.464473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.662948 (E_RNA) where: Base-Base interactions energy: -86.470 where: short stacking energy: -54.572 Base-Backbone interact. energy: 1.733 local terms energy: -63.926205 where: bonds (distance) C4'-P energy: -13.679 bonds (distance) P-C4' energy: -18.240 flat angles C4'-P-C4' energy: -11.678 flat angles P-C4'-P energy: -4.167 tors. eta vs tors. theta energy: -16.163 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -175.640391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.640391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.287003 (E_RNA) where: Base-Base interactions energy: -112.164 where: short stacking energy: -55.953 Base-Backbone interact. energy: -0.004 local terms energy: -64.119523 where: bonds (distance) C4'-P energy: -11.312 bonds (distance) P-C4' energy: -13.969 flat angles C4'-P-C4' energy: -15.579 flat angles P-C4'-P energy: -6.661 tors. eta vs tors. theta energy: -16.598 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -138.099917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.099917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.099917 (E_RNA) where: Base-Base interactions energy: -72.083 where: short stacking energy: -39.205 Base-Backbone interact. energy: -0.331 local terms energy: -65.686242 where: bonds (distance) C4'-P energy: -14.391 bonds (distance) P-C4' energy: -15.536 flat angles C4'-P-C4' energy: -17.213 flat angles P-C4'-P energy: -9.625 tors. eta vs tors. theta energy: -8.921 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: 3 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -124.317305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.317305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.365643 (E_RNA) where: Base-Base interactions energy: -69.538 where: short stacking energy: -37.227 Base-Backbone interact. energy: -1.515 local terms energy: -53.313089 where: bonds (distance) C4'-P energy: -11.841 bonds (distance) P-C4' energy: -16.637 flat angles C4'-P-C4' energy: -14.278 flat angles P-C4'-P energy: -3.426 tors. eta vs tors. theta energy: -7.131 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -119.912013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.912013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.912013 (E_RNA) where: Base-Base interactions energy: -64.816 where: short stacking energy: -27.502 Base-Backbone interact. energy: -0.004 local terms energy: -55.091970 where: bonds (distance) C4'-P energy: -13.273 bonds (distance) P-C4' energy: -16.963 flat angles C4'-P-C4' energy: -13.319 flat angles P-C4'-P energy: -9.232 tors. eta vs tors. theta energy: -2.305 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: 1, replica: 2 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -232.801501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.801501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.394367 (E_RNA) where: Base-Base interactions energy: -158.908 where: short stacking energy: -61.530 Base-Backbone interact. energy: -0.422 local terms energy: -75.065039 where: bonds (distance) C4'-P energy: -17.276 bonds (distance) P-C4' energy: -16.684 flat angles C4'-P-C4' energy: -16.640 flat angles P-C4'-P energy: -11.222 tors. eta vs tors. theta energy: -13.244 Dist. restrs. and SS energy: 1.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -227.695720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.695720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.082250 (E_RNA) where: Base-Base interactions energy: -151.755 where: short stacking energy: -61.107 Base-Backbone interact. energy: -0.375 local terms energy: -76.952333 where: bonds (distance) C4'-P energy: -14.482 bonds (distance) P-C4' energy: -17.510 flat angles C4'-P-C4' energy: -15.997 flat angles P-C4'-P energy: -9.483 tors. eta vs tors. theta energy: -19.480 Dist. restrs. and SS energy: 1.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -214.039250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.039250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.741398 (E_RNA) where: Base-Base interactions energy: -150.819 where: short stacking energy: -66.734 Base-Backbone interact. energy: -0.042 local terms energy: -64.880109 where: bonds (distance) C4'-P energy: -15.998 bonds (distance) P-C4' energy: -16.200 flat angles C4'-P-C4' energy: -11.487 flat angles P-C4'-P energy: -10.031 tors. eta vs tors. theta energy: -11.164 Dist. restrs. and SS energy: 1.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -168.667626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.667626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.667626 (E_RNA) where: Base-Base interactions energy: -103.582 where: short stacking energy: -57.309 Base-Backbone interact. energy: -0.028 local terms energy: -65.057472 where: bonds (distance) C4'-P energy: -12.433 bonds (distance) P-C4' energy: -13.976 flat angles C4'-P-C4' energy: -15.140 flat angles P-C4'-P energy: -11.291 tors. eta vs tors. theta energy: -12.218 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: 7 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -149.745111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.745111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.745361 (E_RNA) where: Base-Base interactions energy: -87.416 where: short stacking energy: -48.471 Base-Backbone interact. energy: -0.102 local terms energy: -62.227639 where: bonds (distance) C4'-P energy: -14.072 bonds (distance) P-C4' energy: -13.392 flat angles C4'-P-C4' energy: -15.630 flat angles P-C4'-P energy: -6.487 tors. eta vs tors. theta energy: -12.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -157.695084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.695084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.753117 (E_RNA) where: Base-Base interactions energy: -104.280 where: short stacking energy: -42.372 Base-Backbone interact. energy: -0.421 local terms energy: -53.052884 where: bonds (distance) C4'-P energy: -12.115 bonds (distance) P-C4' energy: -15.594 flat angles C4'-P-C4' energy: -12.039 flat angles P-C4'-P energy: -5.522 tors. eta vs tors. theta energy: -7.782 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: 1 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -150.379624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.379624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.401952 (E_RNA) where: Base-Base interactions energy: -83.262 where: short stacking energy: -48.025 Base-Backbone interact. energy: -0.114 local terms energy: -67.025352 where: bonds (distance) C4'-P energy: -16.130 bonds (distance) P-C4' energy: -14.963 flat angles C4'-P-C4' energy: -17.170 flat angles P-C4'-P energy: -9.706 tors. eta vs tors. theta energy: -9.056 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: 4 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -165.554951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.554951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.561627 (E_RNA) where: Base-Base interactions energy: -102.803 where: short stacking energy: -52.468 Base-Backbone interact. energy: -0.061 local terms energy: -62.698484 where: bonds (distance) C4'-P energy: -17.754 bonds (distance) P-C4' energy: -14.933 flat angles C4'-P-C4' energy: -10.669 flat angles P-C4'-P energy: -5.746 tors. eta vs tors. theta energy: -13.598 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: 6 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -126.255147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.255147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.305839 (E_RNA) where: Base-Base interactions energy: -69.802 where: short stacking energy: -36.750 Base-Backbone interact. energy: -0.071 local terms energy: -56.433012 where: bonds (distance) C4'-P energy: -15.290 bonds (distance) P-C4' energy: -9.747 flat angles C4'-P-C4' energy: -12.097 flat angles P-C4'-P energy: -8.443 tors. eta vs tors. theta energy: -10.856 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: 3 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -137.644769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.644769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.659529 (E_RNA) where: Base-Base interactions energy: -76.756 where: short stacking energy: -37.735 Base-Backbone interact. energy: -0.119 local terms energy: -60.785106 where: bonds (distance) C4'-P energy: -14.926 bonds (distance) P-C4' energy: -18.196 flat angles C4'-P-C4' energy: -14.259 flat angles P-C4'-P energy: -7.491 tors. eta vs tors. theta energy: -5.913 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: 121 Temperature: 0.900000 Total energy: -242.555969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.555969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.289302 (E_RNA) where: Base-Base interactions energy: -161.173 where: short stacking energy: -55.670 Base-Backbone interact. energy: -0.526 local terms energy: -82.589931 where: bonds (distance) C4'-P energy: -18.486 bonds (distance) P-C4' energy: -16.466 flat angles C4'-P-C4' energy: -18.063 flat angles P-C4'-P energy: -11.952 tors. eta vs tors. theta energy: -17.623 Dist. restrs. and SS energy: 1.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -233.199782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.199782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.886505 (E_RNA) where: Base-Base interactions energy: -169.983 where: short stacking energy: -69.597 Base-Backbone interact. energy: 0.475 local terms energy: -65.378501 where: bonds (distance) C4'-P energy: -14.768 bonds (distance) P-C4' energy: -13.301 flat angles C4'-P-C4' energy: -15.193 flat angles P-C4'-P energy: -5.513 tors. eta vs tors. theta energy: -16.603 Dist. restrs. and SS energy: 1.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -223.248514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.248514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.667459 (E_RNA) where: Base-Base interactions energy: -148.964 where: short stacking energy: -63.645 Base-Backbone interact. energy: -0.254 local terms energy: -75.449237 where: bonds (distance) C4'-P energy: -17.459 bonds (distance) P-C4' energy: -11.092 flat angles C4'-P-C4' energy: -19.171 flat angles P-C4'-P energy: -12.375 tors. eta vs tors. theta energy: -15.354 Dist. restrs. and SS energy: 1.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -158.580357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.580357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.611543 (E_RNA) where: Base-Base interactions energy: -100.269 where: short stacking energy: -41.397 Base-Backbone interact. energy: 1.788 local terms energy: -60.130787 where: bonds (distance) C4'-P energy: -15.719 bonds (distance) P-C4' energy: -17.962 flat angles C4'-P-C4' energy: -14.086 flat angles P-C4'-P energy: -6.506 tors. eta vs tors. theta energy: -5.859 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: 7 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -152.999367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.999367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.076563 (E_RNA) where: Base-Base interactions energy: -93.816 where: short stacking energy: -50.868 Base-Backbone interact. energy: -0.676 local terms energy: -58.584946 where: bonds (distance) C4'-P energy: -13.120 bonds (distance) P-C4' energy: -16.123 flat angles C4'-P-C4' energy: -12.972 flat angles P-C4'-P energy: -10.882 tors. eta vs tors. theta energy: -5.488 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: 1 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -154.961670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.961670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.972002 (E_RNA) where: Base-Base interactions energy: -101.155 where: short stacking energy: -47.707 Base-Backbone interact. energy: 4.857 local terms energy: -58.674791 where: bonds (distance) C4'-P energy: -10.677 bonds (distance) P-C4' energy: -15.635 flat angles C4'-P-C4' energy: -11.551 flat angles P-C4'-P energy: -7.538 tors. eta vs tors. theta energy: -13.274 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: 121 Temperature: 1.200000 Total energy: -142.962741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.962741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.008699 (E_RNA) where: Base-Base interactions energy: -79.567 where: short stacking energy: -41.508 Base-Backbone interact. energy: -0.007 local terms energy: -63.434571 where: bonds (distance) C4'-P energy: -15.210 bonds (distance) P-C4' energy: -11.322 flat angles C4'-P-C4' energy: -12.832 flat angles P-C4'-P energy: -14.452 tors. eta vs tors. theta energy: -9.618 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: 121 Temperature: 1.250000 Total energy: -137.579544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.579544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.970898 (E_RNA) where: Base-Base interactions energy: -84.114 where: short stacking energy: -40.835 Base-Backbone interact. energy: -0.160 local terms energy: -56.697365 where: bonds (distance) C4'-P energy: -10.608 bonds (distance) P-C4' energy: -14.888 flat angles C4'-P-C4' energy: -12.596 flat angles P-C4'-P energy: -8.403 tors. eta vs tors. theta energy: -10.203 Dist. restrs. and SS energy: 3.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -137.674255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.674255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.011921 (E_RNA) where: Base-Base interactions energy: -77.354 where: short stacking energy: -41.181 Base-Backbone interact. energy: -2.748 local terms energy: -58.909919 where: bonds (distance) C4'-P energy: -14.126 bonds (distance) P-C4' energy: -12.039 flat angles C4'-P-C4' energy: -13.713 flat angles P-C4'-P energy: -10.159 tors. eta vs tors. theta energy: -8.873 Dist. restrs. and SS energy: 1.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -116.108471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.108471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.172687 (E_RNA) where: Base-Base interactions energy: -67.932 where: short stacking energy: -35.463 Base-Backbone interact. energy: -1.357 local terms energy: -46.883971 where: bonds (distance) C4'-P energy: -12.632 bonds (distance) P-C4' energy: -15.051 flat angles C4'-P-C4' energy: -8.117 flat angles P-C4'-P energy: -9.215 tors. eta vs tors. theta energy: -1.868 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -234.377640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.377640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.749399 (E_RNA) where: Base-Base interactions energy: -155.258 where: short stacking energy: -56.711 Base-Backbone interact. energy: -0.830 local terms energy: -79.661475 where: bonds (distance) C4'-P energy: -17.646 bonds (distance) P-C4' energy: -17.979 flat angles C4'-P-C4' energy: -16.977 flat angles P-C4'-P energy: -10.145 tors. eta vs tors. theta energy: -16.915 Dist. restrs. and SS energy: 1.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -226.892775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.892775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.154172 (E_RNA) where: Base-Base interactions energy: -150.101 where: short stacking energy: -60.322 Base-Backbone interact. energy: -0.710 local terms energy: -78.343350 where: bonds (distance) C4'-P energy: -16.673 bonds (distance) P-C4' energy: -17.526 flat angles C4'-P-C4' energy: -20.086 flat angles P-C4'-P energy: -11.501 tors. eta vs tors. theta energy: -12.557 Dist. restrs. and SS energy: 2.261 (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: 10 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -221.407749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.407749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.882358 (E_RNA) where: Base-Base interactions energy: -150.054 where: short stacking energy: -55.378 Base-Backbone interact. energy: -0.299 local terms energy: -72.529312 where: bonds (distance) C4'-P energy: -15.960 bonds (distance) P-C4' energy: -16.992 flat angles C4'-P-C4' energy: -14.200 flat angles P-C4'-P energy: -11.395 tors. eta vs tors. theta energy: -13.982 Dist. restrs. and SS energy: 1.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -184.269651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.269651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.287979 (E_RNA) where: Base-Base interactions energy: -118.180 where: short stacking energy: -50.965 Base-Backbone interact. energy: -0.336 local terms energy: -65.772899 where: bonds (distance) C4'-P energy: -13.430 bonds (distance) P-C4' energy: -16.236 flat angles C4'-P-C4' energy: -13.121 flat angles P-C4'-P energy: -10.228 tors. eta vs tors. theta energy: -12.758 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: 1 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -167.571100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.571100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.608144 (E_RNA) where: Base-Base interactions energy: -99.941 where: short stacking energy: -56.091 Base-Backbone interact. energy: -0.644 local terms energy: -67.023857 where: bonds (distance) C4'-P energy: -12.044 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -12.156 flat angles P-C4'-P energy: -10.619 tors. eta vs tors. theta energy: -13.818 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: 7 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -144.471717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.471717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.573575 (E_RNA) where: Base-Base interactions energy: -82.201 where: short stacking energy: -41.756 Base-Backbone interact. energy: -0.225 local terms energy: -62.146752 where: bonds (distance) C4'-P energy: -15.696 bonds (distance) P-C4' energy: -14.883 flat angles C4'-P-C4' energy: -14.385 flat angles P-C4'-P energy: -10.368 tors. eta vs tors. theta energy: -6.815 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -145.203081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.203081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.203081 (E_RNA) where: Base-Base interactions energy: -98.302 where: short stacking energy: -36.196 Base-Backbone interact. energy: -0.280 local terms energy: -46.621888 where: bonds (distance) C4'-P energy: -11.439 bonds (distance) P-C4' energy: -9.953 flat angles C4'-P-C4' energy: -10.681 flat angles P-C4'-P energy: -10.994 tors. eta vs tors. theta energy: -3.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -135.789113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.789113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.789113 (E_RNA) where: Base-Base interactions energy: -76.564 where: short stacking energy: -43.127 Base-Backbone interact. energy: 0.196 local terms energy: -59.421500 where: bonds (distance) C4'-P energy: -13.607 bonds (distance) P-C4' energy: -15.638 flat angles C4'-P-C4' energy: -9.516 flat angles P-C4'-P energy: -10.285 tors. eta vs tors. theta energy: -10.375 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -113.632606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.632606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.695338 (E_RNA) where: Base-Base interactions energy: -62.561 where: short stacking energy: -27.472 Base-Backbone interact. energy: -0.304 local terms energy: -50.830047 where: bonds (distance) C4'-P energy: -12.089 bonds (distance) P-C4' energy: -16.364 flat angles C4'-P-C4' energy: -10.859 flat angles P-C4'-P energy: -7.251 tors. eta vs tors. theta energy: -4.267 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: 4 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -141.842529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.842529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.842529 (E_RNA) where: Base-Base interactions energy: -82.011 where: short stacking energy: -40.126 Base-Backbone interact. energy: -1.039 local terms energy: -58.793083 where: bonds (distance) C4'-P energy: -14.325 bonds (distance) P-C4' energy: -16.883 flat angles C4'-P-C4' energy: -15.190 flat angles P-C4'-P energy: -5.326 tors. eta vs tors. theta energy: -7.070 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: 1, replica: 2 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -231.928128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.928128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.969748 (E_RNA) where: Base-Base interactions energy: -165.369 where: short stacking energy: -66.608 Base-Backbone interact. energy: -0.268 local terms energy: -68.332390 where: bonds (distance) C4'-P energy: -13.464 bonds (distance) P-C4' energy: -15.815 flat angles C4'-P-C4' energy: -12.016 flat angles P-C4'-P energy: -11.559 tors. eta vs tors. theta energy: -15.478 Dist. restrs. and SS energy: 2.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -226.151960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.151960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.273629 (E_RNA) where: Base-Base interactions energy: -159.881 where: short stacking energy: -67.834 Base-Backbone interact. energy: -0.750 local terms energy: -67.642757 where: bonds (distance) C4'-P energy: -13.915 bonds (distance) P-C4' energy: -14.482 flat angles C4'-P-C4' energy: -14.844 flat angles P-C4'-P energy: -8.580 tors. eta vs tors. theta energy: -15.821 Dist. restrs. and SS energy: 2.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -226.312153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.312153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.861943 (E_RNA) where: Base-Base interactions energy: -155.849 where: short stacking energy: -62.755 Base-Backbone interact. energy: -0.166 local terms energy: -71.847070 where: bonds (distance) C4'-P energy: -17.729 bonds (distance) P-C4' energy: -15.599 flat angles C4'-P-C4' energy: -15.237 flat angles P-C4'-P energy: -10.050 tors. eta vs tors. theta energy: -13.232 Dist. restrs. and SS energy: 1.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -189.809037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.809037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.821149 (E_RNA) where: Base-Base interactions energy: -116.620 where: short stacking energy: -52.273 Base-Backbone interact. energy: 0.209 local terms energy: -73.410381 where: bonds (distance) C4'-P energy: -17.306 bonds (distance) P-C4' energy: -15.702 flat angles C4'-P-C4' energy: -15.121 flat angles P-C4'-P energy: -8.703 tors. eta vs tors. theta energy: -16.578 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: 123 Temperature: 1.100000 Total energy: -181.774435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.774435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.163338 (E_RNA) where: Base-Base interactions energy: -114.923 where: short stacking energy: -56.567 Base-Backbone interact. energy: -0.083 local terms energy: -67.157575 where: bonds (distance) C4'-P energy: -9.907 bonds (distance) P-C4' energy: -13.948 flat angles C4'-P-C4' energy: -15.929 flat angles P-C4'-P energy: -12.124 tors. eta vs tors. theta energy: -15.251 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -156.899526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.899526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.928293 (E_RNA) where: Base-Base interactions energy: -99.934 where: short stacking energy: -47.192 Base-Backbone interact. energy: -0.182 local terms energy: -56.812604 where: bonds (distance) C4'-P energy: -14.151 bonds (distance) P-C4' energy: -12.655 flat angles C4'-P-C4' energy: -10.799 flat angles P-C4'-P energy: -9.189 tors. eta vs tors. theta energy: -10.018 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: 7 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -150.342769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.342769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.476431 (E_RNA) where: Base-Base interactions energy: -88.244 where: short stacking energy: -44.314 Base-Backbone interact. energy: -1.534 local terms energy: -60.698246 where: bonds (distance) C4'-P energy: -12.154 bonds (distance) P-C4' energy: -20.258 flat angles C4'-P-C4' energy: -9.886 flat angles P-C4'-P energy: -7.994 tors. eta vs tors. theta energy: -10.405 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: 8, replica: 3 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -143.155493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.155493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.694558 (E_RNA) where: Base-Base interactions energy: -88.951 where: short stacking energy: -49.299 Base-Backbone interact. energy: -1.437 local terms energy: -56.306915 where: bonds (distance) C4'-P energy: -10.761 bonds (distance) P-C4' energy: -12.493 flat angles C4'-P-C4' energy: -16.946 flat angles P-C4'-P energy: -5.796 tors. eta vs tors. theta energy: -10.311 Dist. restrs. and SS energy: 3.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -127.365213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.365213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.392289 (E_RNA) where: Base-Base interactions energy: -64.338 where: short stacking energy: -33.427 Base-Backbone interact. energy: -0.548 local terms energy: -62.506423 where: bonds (distance) C4'-P energy: -9.519 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -13.745 flat angles P-C4'-P energy: -9.721 tors. eta vs tors. theta energy: -10.873 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: 4 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -121.796490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.796490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.849812 (E_RNA) where: Base-Base interactions energy: -73.255 where: short stacking energy: -32.035 Base-Backbone interact. energy: -0.099 local terms energy: -50.495133 where: bonds (distance) C4'-P energy: -8.892 bonds (distance) P-C4' energy: -12.850 flat angles C4'-P-C4' energy: -14.199 flat angles P-C4'-P energy: -8.666 tors. eta vs tors. theta energy: -5.889 Dist. restrs. and SS energy: 2.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -233.775999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.775999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.391197 (E_RNA) where: Base-Base interactions energy: -164.388 where: short stacking energy: -67.656 Base-Backbone interact. energy: 0.632 local terms energy: -71.635091 where: bonds (distance) C4'-P energy: -12.220 bonds (distance) P-C4' energy: -18.813 flat angles C4'-P-C4' energy: -16.168 flat angles P-C4'-P energy: -8.920 tors. eta vs tors. theta energy: -15.512 Dist. restrs. and SS energy: 1.615 (S_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: 124 Temperature: 0.950000 Total energy: -231.348690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.348690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.882819 (E_RNA) where: Base-Base interactions energy: -163.114 where: short stacking energy: -67.198 Base-Backbone interact. energy: -0.487 local terms energy: -69.281418 where: bonds (distance) C4'-P energy: -18.133 bonds (distance) P-C4' energy: -7.844 flat angles C4'-P-C4' energy: -16.340 flat angles P-C4'-P energy: -10.246 tors. eta vs tors. theta energy: -16.718 Dist. restrs. and SS energy: 1.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -226.261007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.261007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.704535 (E_RNA) where: Base-Base interactions energy: -160.496 where: short stacking energy: -65.964 Base-Backbone interact. energy: -0.139 local terms energy: -67.069732 where: bonds (distance) C4'-P energy: -11.729 bonds (distance) P-C4' energy: -14.105 flat angles C4'-P-C4' energy: -14.561 flat angles P-C4'-P energy: -11.843 tors. eta vs tors. theta energy: -14.833 Dist. restrs. and SS energy: 1.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -185.891272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.891272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.157405 (E_RNA) where: Base-Base interactions energy: -121.901 where: short stacking energy: -58.244 Base-Backbone interact. energy: -0.207 local terms energy: -65.049431 where: bonds (distance) C4'-P energy: -10.860 bonds (distance) P-C4' energy: -13.024 flat angles C4'-P-C4' energy: -14.537 flat angles P-C4'-P energy: -9.877 tors. eta vs tors. theta energy: -16.751 Dist. restrs. and SS energy: 1.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -171.120311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.120311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.277329 (E_RNA) where: Base-Base interactions energy: -104.071 where: short stacking energy: -48.513 Base-Backbone interact. energy: -0.125 local terms energy: -67.081299 where: bonds (distance) C4'-P energy: -15.421 bonds (distance) P-C4' energy: -13.503 flat angles C4'-P-C4' energy: -15.355 flat angles P-C4'-P energy: -9.684 tors. eta vs tors. theta energy: -13.118 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: 6 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -151.826358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.826358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.854984 (E_RNA) where: Base-Base interactions energy: -89.130 where: short stacking energy: -45.897 Base-Backbone interact. energy: -0.127 local terms energy: -62.598169 where: bonds (distance) C4'-P energy: -11.410 bonds (distance) P-C4' energy: -19.342 flat angles C4'-P-C4' energy: -9.398 flat angles P-C4'-P energy: -10.728 tors. eta vs tors. theta energy: -11.720 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -135.662502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.662502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.662502 (E_RNA) where: Base-Base interactions energy: -76.648 where: short stacking energy: -33.933 Base-Backbone interact. energy: 1.795 local terms energy: -60.809559 where: bonds (distance) C4'-P energy: -12.314 bonds (distance) P-C4' energy: -18.916 flat angles C4'-P-C4' energy: -15.415 flat angles P-C4'-P energy: -8.883 tors. eta vs tors. theta energy: -5.281 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: 8, replica: 7 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -145.599275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.599275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.638576 (E_RNA) where: Base-Base interactions energy: -88.016 where: short stacking energy: -47.327 Base-Backbone interact. energy: -0.022 local terms energy: -57.600702 where: bonds (distance) C4'-P energy: -12.863 bonds (distance) P-C4' energy: -11.972 flat angles C4'-P-C4' energy: -16.167 flat angles P-C4'-P energy: -9.547 tors. eta vs tors. theta energy: -7.052 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: 124 Temperature: 1.300000 Total energy: -125.481940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.481940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.646102 (E_RNA) where: Base-Base interactions energy: -72.482 where: short stacking energy: -36.562 Base-Backbone interact. energy: -0.147 local terms energy: -53.016327 where: bonds (distance) C4'-P energy: -12.997 bonds (distance) P-C4' energy: -14.842 flat angles C4'-P-C4' energy: -11.496 flat angles P-C4'-P energy: -6.160 tors. eta vs tors. theta energy: -7.521 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -127.331023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.331023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.168724 (E_RNA) where: Base-Base interactions energy: -81.145 where: short stacking energy: -43.170 Base-Backbone interact. energy: -0.044 local terms energy: -47.979055 where: bonds (distance) C4'-P energy: -9.548 bonds (distance) P-C4' energy: -19.091 flat angles C4'-P-C4' energy: -8.222 flat angles P-C4'-P energy: -3.545 tors. eta vs tors. theta energy: -7.574 Dist. restrs. and SS energy: 1.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -228.906326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.906326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.955528 (E_RNA) where: Base-Base interactions energy: -156.301 where: short stacking energy: -65.121 Base-Backbone interact. energy: 0.273 local terms energy: -72.927744 where: bonds (distance) C4'-P energy: -16.834 bonds (distance) P-C4' energy: -18.175 flat angles C4'-P-C4' energy: -16.973 flat angles P-C4'-P energy: -7.736 tors. eta vs tors. theta energy: -13.210 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -217.514885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.514885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.506008 (E_RNA) where: Base-Base interactions energy: -149.832 where: short stacking energy: -54.921 Base-Backbone interact. energy: -1.198 local terms energy: -67.475955 where: bonds (distance) C4'-P energy: -15.397 bonds (distance) P-C4' energy: -17.089 flat angles C4'-P-C4' energy: -13.091 flat angles P-C4'-P energy: -10.426 tors. eta vs tors. theta energy: -11.473 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -235.737475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.737475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.605985 (E_RNA) where: Base-Base interactions energy: -166.231 where: short stacking energy: -62.106 Base-Backbone interact. energy: -0.221 local terms energy: -71.153705 where: bonds (distance) C4'-P energy: -14.909 bonds (distance) P-C4' energy: -18.601 flat angles C4'-P-C4' energy: -13.049 flat angles P-C4'-P energy: -8.626 tors. eta vs tors. theta energy: -15.969 Dist. restrs. and SS energy: 1.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -181.165492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.165492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.165492 (E_RNA) where: Base-Base interactions energy: -107.426 where: short stacking energy: -60.215 Base-Backbone interact. energy: 0.195 local terms energy: -73.935062 where: bonds (distance) C4'-P energy: -17.367 bonds (distance) P-C4' energy: -16.381 flat angles C4'-P-C4' energy: -16.264 flat angles P-C4'-P energy: -5.746 tors. eta vs tors. theta energy: -18.178 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: 5, replica: 1 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -171.035974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.035974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.035974 (E_RNA) where: Base-Base interactions energy: -107.567 where: short stacking energy: -53.757 Base-Backbone interact. energy: -0.157 local terms energy: -63.311832 where: bonds (distance) C4'-P energy: -13.948 bonds (distance) P-C4' energy: -10.370 flat angles C4'-P-C4' energy: -12.876 flat angles P-C4'-P energy: -11.704 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: 3 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -148.938855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.938855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.968662 (E_RNA) where: Base-Base interactions energy: -85.068 where: short stacking energy: -43.883 Base-Backbone interact. energy: -1.220 local terms energy: -62.680754 where: bonds (distance) C4'-P energy: -13.818 bonds (distance) P-C4' energy: -15.920 flat angles C4'-P-C4' energy: -11.097 flat angles P-C4'-P energy: -8.649 tors. eta vs tors. theta energy: -13.196 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: 6 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -156.730220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.730220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.730220 (E_RNA) where: Base-Base interactions energy: -85.727 where: short stacking energy: -46.353 Base-Backbone interact. energy: -0.244 local terms energy: -70.758792 where: bonds (distance) C4'-P energy: -13.896 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -18.812 flat angles P-C4'-P energy: -10.960 tors. eta vs tors. theta energy: -10.699 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: 8, replica: 7 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -169.797488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.797488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.819219 (E_RNA) where: Base-Base interactions energy: -104.664 where: short stacking energy: -53.531 Base-Backbone interact. energy: 0.102 local terms energy: -65.257414 where: bonds (distance) C4'-P energy: -9.274 bonds (distance) P-C4' energy: -17.219 flat angles C4'-P-C4' energy: -11.685 flat angles P-C4'-P energy: -11.137 tors. eta vs tors. theta energy: -15.942 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: 9 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -139.856750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.856750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.863832 (E_RNA) where: Base-Base interactions energy: -82.384 where: short stacking energy: -41.071 Base-Backbone interact. energy: -1.054 local terms energy: -56.426351 where: bonds (distance) C4'-P energy: -9.257 bonds (distance) P-C4' energy: -15.029 flat angles C4'-P-C4' energy: -14.819 flat angles P-C4'-P energy: -8.170 tors. eta vs tors. theta energy: -9.151 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: 4 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -127.417630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.417630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.438782 (E_RNA) where: Base-Base interactions energy: -73.649 where: short stacking energy: -38.846 Base-Backbone interact. energy: -2.826 local terms energy: -50.963506 where: bonds (distance) C4'-P energy: -15.281 bonds (distance) P-C4' energy: -11.750 flat angles C4'-P-C4' energy: -14.744 flat angles P-C4'-P energy: -6.536 tors. eta vs tors. theta energy: -2.652 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: 8 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -227.513899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.513899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.910920 (E_RNA) where: Base-Base interactions energy: -163.942 where: short stacking energy: -58.054 Base-Backbone interact. energy: 0.090 local terms energy: -65.059186 where: bonds (distance) C4'-P energy: -12.525 bonds (distance) P-C4' energy: -17.566 flat angles C4'-P-C4' energy: -15.552 flat angles P-C4'-P energy: -8.155 tors. eta vs tors. theta energy: -11.260 Dist. restrs. and SS energy: 1.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -211.005174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.005174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.117951 (E_RNA) where: Base-Base interactions energy: -142.209 where: short stacking energy: -54.259 Base-Backbone interact. energy: -0.281 local terms energy: -69.628006 where: bonds (distance) C4'-P energy: -11.530 bonds (distance) P-C4' energy: -17.865 flat angles C4'-P-C4' energy: -15.579 flat angles P-C4'-P energy: -10.261 tors. eta vs tors. theta energy: -14.393 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -207.000782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.000782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.262061 (E_RNA) where: Base-Base interactions energy: -137.836 where: short stacking energy: -44.280 Base-Backbone interact. energy: -0.315 local terms energy: -71.110985 where: bonds (distance) C4'-P energy: -13.885 bonds (distance) P-C4' energy: -16.156 flat angles C4'-P-C4' energy: -14.936 flat angles P-C4'-P energy: -12.768 tors. eta vs tors. theta energy: -13.365 Dist. restrs. and SS energy: 2.261 (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: 5 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -170.525912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.525912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.876621 (E_RNA) where: Base-Base interactions energy: -103.553 where: short stacking energy: -51.032 Base-Backbone interact. energy: -0.180 local terms energy: -67.143062 where: bonds (distance) C4'-P energy: -11.994 bonds (distance) P-C4' energy: -17.476 flat angles C4'-P-C4' energy: -14.155 flat angles P-C4'-P energy: -11.444 tors. eta vs tors. theta energy: -12.074 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: 5, replica: 3 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -150.877954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.877954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.889066 (E_RNA) where: Base-Base interactions energy: -91.387 where: short stacking energy: -40.642 Base-Backbone interact. energy: -0.815 local terms energy: -58.687536 where: bonds (distance) C4'-P energy: -11.941 bonds (distance) P-C4' energy: -12.874 flat angles C4'-P-C4' energy: -13.338 flat angles P-C4'-P energy: -9.160 tors. eta vs tors. theta energy: -11.375 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: 1 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -143.361942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.361942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.403262 (E_RNA) where: Base-Base interactions energy: -83.134 where: short stacking energy: -43.702 Base-Backbone interact. energy: -0.108 local terms energy: -60.160962 where: bonds (distance) C4'-P energy: -12.231 bonds (distance) P-C4' energy: -14.370 flat angles C4'-P-C4' energy: -15.318 flat angles P-C4'-P energy: -9.576 tors. eta vs tors. theta energy: -8.666 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -160.894058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.894058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.870804 (E_RNA) where: Base-Base interactions energy: -102.065 where: short stacking energy: -48.768 Base-Backbone interact. energy: -0.654 local terms energy: -60.151967 where: bonds (distance) C4'-P energy: -10.665 bonds (distance) P-C4' energy: -11.490 flat angles C4'-P-C4' energy: -13.979 flat angles P-C4'-P energy: -14.453 tors. eta vs tors. theta energy: -9.564 Dist. restrs. and SS energy: 1.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -149.914612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.914612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.914612 (E_RNA) where: Base-Base interactions energy: -91.960 where: short stacking energy: -43.227 Base-Backbone interact. energy: -0.204 local terms energy: -57.750932 where: bonds (distance) C4'-P energy: -17.952 bonds (distance) P-C4' energy: -10.849 flat angles C4'-P-C4' energy: -13.622 flat angles P-C4'-P energy: -6.911 tors. eta vs tors. theta energy: -8.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -154.183260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.183260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.320843 (E_RNA) where: Base-Base interactions energy: -98.686 where: short stacking energy: -38.452 Base-Backbone interact. energy: -0.463 local terms energy: -55.171751 where: bonds (distance) C4'-P energy: -14.135 bonds (distance) P-C4' energy: -10.217 flat angles C4'-P-C4' energy: -9.657 flat angles P-C4'-P energy: -10.244 tors. eta vs tors. theta energy: -10.918 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -129.831610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.831610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.056382 (E_RNA) where: Base-Base interactions energy: -82.991 where: short stacking energy: -40.812 Base-Backbone interact. energy: -0.147 local terms energy: -47.917947 where: bonds (distance) C4'-P energy: -14.544 bonds (distance) P-C4' energy: -11.313 flat angles C4'-P-C4' energy: -8.294 flat angles P-C4'-P energy: -6.947 tors. eta vs tors. theta energy: -6.819 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: 1, replica: 8 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -233.068850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.068850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.320632 (E_RNA) where: Base-Base interactions energy: -162.293 where: short stacking energy: -63.312 Base-Backbone interact. energy: -0.268 local terms energy: -71.759662 where: bonds (distance) C4'-P energy: -14.234 bonds (distance) P-C4' energy: -14.832 flat angles C4'-P-C4' energy: -14.265 flat angles P-C4'-P energy: -10.937 tors. eta vs tors. theta energy: -17.492 Dist. restrs. and SS energy: 1.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -222.779292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.779292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.724881 (E_RNA) where: Base-Base interactions energy: -143.916 where: short stacking energy: -64.669 Base-Backbone interact. energy: -0.315 local terms energy: -79.494124 where: bonds (distance) C4'-P energy: -15.530 bonds (distance) P-C4' energy: -17.660 flat angles C4'-P-C4' energy: -18.027 flat angles P-C4'-P energy: -11.384 tors. eta vs tors. theta energy: -16.894 Dist. restrs. and SS energy: 0.946 (S_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: 127 Temperature: 1.000000 Total energy: -230.432701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.432701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.733255 (E_RNA) where: Base-Base interactions energy: -169.053 where: short stacking energy: -62.678 Base-Backbone interact. energy: -0.187 local terms energy: -62.493153 where: bonds (distance) C4'-P energy: -12.057 bonds (distance) P-C4' energy: -13.849 flat angles C4'-P-C4' energy: -11.653 flat angles P-C4'-P energy: -10.514 tors. eta vs tors. theta energy: -14.420 Dist. restrs. and SS energy: 1.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -153.505995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.505995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.548741 (E_RNA) where: Base-Base interactions energy: -82.988 where: short stacking energy: -47.796 Base-Backbone interact. energy: -1.351 local terms energy: -69.209015 where: bonds (distance) C4'-P energy: -15.583 bonds (distance) P-C4' energy: -16.357 flat angles C4'-P-C4' energy: -14.969 flat angles P-C4'-P energy: -14.099 tors. eta vs tors. theta energy: -8.201 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: 127 Temperature: 1.100000 Total energy: -185.246256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.246256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.308810 (E_RNA) where: Base-Base interactions energy: -113.905 where: short stacking energy: -54.373 Base-Backbone interact. energy: -0.018 local terms energy: -71.385263 where: bonds (distance) C4'-P energy: -12.573 bonds (distance) P-C4' energy: -16.701 flat angles C4'-P-C4' energy: -12.955 flat angles P-C4'-P energy: -12.189 tors. eta vs tors. theta energy: -16.968 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -155.105562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.105562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.158897 (E_RNA) where: Base-Base interactions energy: -89.187 where: short stacking energy: -49.923 Base-Backbone interact. energy: -0.171 local terms energy: -65.800960 where: bonds (distance) C4'-P energy: -11.856 bonds (distance) P-C4' energy: -16.429 flat angles C4'-P-C4' energy: -18.487 flat angles P-C4'-P energy: -6.875 tors. eta vs tors. theta energy: -12.154 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: 127 Temperature: 1.200000 Total energy: -152.073073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.073073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.074241 (E_RNA) where: Base-Base interactions energy: -93.883 where: short stacking energy: -39.292 Base-Backbone interact. energy: 0.172 local terms energy: -58.363503 where: bonds (distance) C4'-P energy: -13.195 bonds (distance) P-C4' energy: -16.647 flat angles C4'-P-C4' energy: -10.892 flat angles P-C4'-P energy: -10.142 tors. eta vs tors. theta energy: -7.487 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -142.892085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.892085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.892085 (E_RNA) where: Base-Base interactions energy: -84.205 where: short stacking energy: -34.431 Base-Backbone interact. energy: -0.928 local terms energy: -57.758605 where: bonds (distance) C4'-P energy: -12.786 bonds (distance) P-C4' energy: -13.043 flat angles C4'-P-C4' energy: -16.502 flat angles P-C4'-P energy: -8.512 tors. eta vs tors. theta energy: -6.916 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: 9, replica: 6 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -147.437842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.437842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.437842 (E_RNA) where: Base-Base interactions energy: -85.372 where: short stacking energy: -47.406 Base-Backbone interact. energy: -0.086 local terms energy: -61.980386 where: bonds (distance) C4'-P energy: -14.100 bonds (distance) P-C4' energy: -19.332 flat angles C4'-P-C4' energy: -11.552 flat angles P-C4'-P energy: -9.190 tors. eta vs tors. theta energy: -7.806 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: 10, replica: 9 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -137.948143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.948143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.960094 (E_RNA) where: Base-Base interactions energy: -80.729 where: short stacking energy: -38.937 Base-Backbone interact. energy: -0.218 local terms energy: -57.012648 where: bonds (distance) C4'-P energy: -12.669 bonds (distance) P-C4' energy: -16.706 flat angles C4'-P-C4' energy: -6.142 flat angles P-C4'-P energy: -14.206 tors. eta vs tors. theta energy: -7.290 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: 128 Temperature: 0.900000 Total energy: -230.606605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.606605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.513369 (E_RNA) where: Base-Base interactions energy: -155.471 where: short stacking energy: -67.057 Base-Backbone interact. energy: -0.004 local terms energy: -76.038362 where: bonds (distance) C4'-P energy: -16.863 bonds (distance) P-C4' energy: -13.507 flat angles C4'-P-C4' energy: -15.790 flat angles P-C4'-P energy: -13.036 tors. eta vs tors. theta energy: -16.842 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -233.248030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.248030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.365434 (E_RNA) where: Base-Base interactions energy: -162.890 where: short stacking energy: -62.141 Base-Backbone interact. energy: -0.232 local terms energy: -72.243881 where: bonds (distance) C4'-P energy: -12.524 bonds (distance) P-C4' energy: -16.971 flat angles C4'-P-C4' energy: -14.703 flat angles P-C4'-P energy: -11.609 tors. eta vs tors. theta energy: -16.437 Dist. restrs. and SS energy: 2.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -233.169831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.169831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.789682 (E_RNA) where: Base-Base interactions energy: -166.810 where: short stacking energy: -67.663 Base-Backbone interact. energy: 0.171 local terms energy: -68.151311 where: bonds (distance) C4'-P energy: -17.641 bonds (distance) P-C4' energy: -12.876 flat angles C4'-P-C4' energy: -12.288 flat angles P-C4'-P energy: -10.495 tors. eta vs tors. theta energy: -14.851 Dist. restrs. and SS energy: 1.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -152.336251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.336251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.336251 (E_RNA) where: Base-Base interactions energy: -86.358 where: short stacking energy: -47.953 Base-Backbone interact. energy: -0.094 local terms energy: -65.884042 where: bonds (distance) C4'-P energy: -16.304 bonds (distance) P-C4' energy: -11.342 flat angles C4'-P-C4' energy: -14.477 flat angles P-C4'-P energy: -12.476 tors. eta vs tors. theta energy: -11.286 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: 5, replica: 7 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -168.392810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.392810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.406485 (E_RNA) where: Base-Base interactions energy: -97.748 where: short stacking energy: -54.634 Base-Backbone interact. energy: -0.042 local terms energy: -70.616161 where: bonds (distance) C4'-P energy: -15.563 bonds (distance) P-C4' energy: -19.374 flat angles C4'-P-C4' energy: -13.057 flat angles P-C4'-P energy: -9.396 tors. eta vs tors. theta energy: -13.226 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: 5 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -156.192709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.192709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.192709 (E_RNA) where: Base-Base interactions energy: -92.740 where: short stacking energy: -44.301 Base-Backbone interact. energy: -0.214 local terms energy: -63.239024 where: bonds (distance) C4'-P energy: -9.957 bonds (distance) P-C4' energy: -19.159 flat angles C4'-P-C4' energy: -17.342 flat angles P-C4'-P energy: -7.516 tors. eta vs tors. theta energy: -9.265 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: 7, replica: 4 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -131.503788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.503788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.636539 (E_RNA) where: Base-Base interactions energy: -87.089 where: short stacking energy: -40.735 Base-Backbone interact. energy: 0.034 local terms energy: -44.581563 where: bonds (distance) C4'-P energy: -17.037 bonds (distance) P-C4' energy: -12.117 flat angles C4'-P-C4' energy: -2.970 flat angles P-C4'-P energy: -6.718 tors. eta vs tors. theta energy: -5.740 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -141.660494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.660494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.904320 (E_RNA) where: Base-Base interactions energy: -82.779 where: short stacking energy: -33.867 Base-Backbone interact. energy: -0.132 local terms energy: -58.993060 where: bonds (distance) C4'-P energy: -13.215 bonds (distance) P-C4' energy: -15.728 flat angles C4'-P-C4' energy: -14.033 flat angles P-C4'-P energy: -7.358 tors. eta vs tors. theta energy: -8.660 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -103.447078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.447078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.603957 (E_RNA) where: Base-Base interactions energy: -54.321 where: short stacking energy: -24.246 Base-Backbone interact. energy: -0.275 local terms energy: -49.007025 where: bonds (distance) C4'-P energy: -16.155 bonds (distance) P-C4' energy: -12.820 flat angles C4'-P-C4' energy: -11.161 flat angles P-C4'-P energy: -6.085 tors. eta vs tors. theta energy: -2.786 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: 6 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -118.700040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.700040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.735702 (E_RNA) where: Base-Base interactions energy: -64.895 where: short stacking energy: -31.474 Base-Backbone interact. energy: 3.665 local terms energy: -57.505622 where: bonds (distance) C4'-P energy: -13.682 bonds (distance) P-C4' energy: -14.489 flat angles C4'-P-C4' energy: -13.444 flat angles P-C4'-P energy: -9.890 tors. eta vs tors. theta energy: -6.001 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: 10 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -234.709361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.709361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.816456 (E_RNA) where: Base-Base interactions energy: -168.702 where: short stacking energy: -60.798 Base-Backbone interact. energy: -0.604 local terms energy: -65.510520 where: bonds (distance) C4'-P energy: -15.127 bonds (distance) P-C4' energy: -16.710 flat angles C4'-P-C4' energy: -14.708 flat angles P-C4'-P energy: -2.206 tors. eta vs tors. theta energy: -16.759 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: 8 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -231.171300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.171300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.192112 (E_RNA) where: Base-Base interactions energy: -160.307 where: short stacking energy: -65.834 Base-Backbone interact. energy: 0.437 local terms energy: -73.322792 where: bonds (distance) C4'-P energy: -16.340 bonds (distance) P-C4' energy: -17.223 flat angles C4'-P-C4' energy: -15.967 flat angles P-C4'-P energy: -7.397 tors. eta vs tors. theta energy: -16.396 Dist. restrs. and SS energy: 2.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -223.750004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.750004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.733673 (E_RNA) where: Base-Base interactions energy: -151.420 where: short stacking energy: -63.299 Base-Backbone interact. energy: -0.298 local terms energy: -74.015032 where: bonds (distance) C4'-P energy: -17.633 bonds (distance) P-C4' energy: -18.594 flat angles C4'-P-C4' energy: -12.448 flat angles P-C4'-P energy: -11.727 tors. eta vs tors. theta energy: -13.613 Dist. restrs. and SS energy: 1.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -155.741935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.741935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.741935 (E_RNA) where: Base-Base interactions energy: -96.502 where: short stacking energy: -47.984 Base-Backbone interact. energy: -0.221 local terms energy: -59.019331 where: bonds (distance) C4'-P energy: -13.402 bonds (distance) P-C4' energy: -17.440 flat angles C4'-P-C4' energy: -10.220 flat angles P-C4'-P energy: -8.062 tors. eta vs tors. theta energy: -9.896 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: 3 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -152.646645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.646645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.780048 (E_RNA) where: Base-Base interactions energy: -90.087 where: short stacking energy: -43.735 Base-Backbone interact. energy: -0.443 local terms energy: -62.250731 where: bonds (distance) C4'-P energy: -11.462 bonds (distance) P-C4' energy: -17.684 flat angles C4'-P-C4' energy: -9.743 flat angles P-C4'-P energy: -9.251 tors. eta vs tors. theta energy: -14.111 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: 5 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -153.332283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.332283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.332283 (E_RNA) where: Base-Base interactions energy: -99.111 where: short stacking energy: -45.144 Base-Backbone interact. energy: -0.772 local terms energy: -53.449649 where: bonds (distance) C4'-P energy: -13.535 bonds (distance) P-C4' energy: -15.691 flat angles C4'-P-C4' energy: -7.074 flat angles P-C4'-P energy: -2.916 tors. eta vs tors. theta energy: -14.233 Dist. restrs. and SS energy: -0.000 (S_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: -137.703263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.703263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.713627 (E_RNA) where: Base-Base interactions energy: -78.625 where: short stacking energy: -32.019 Base-Backbone interact. energy: -0.128 local terms energy: -58.960018 where: bonds (distance) C4'-P energy: -15.269 bonds (distance) P-C4' energy: -15.614 flat angles C4'-P-C4' energy: -16.218 flat angles P-C4'-P energy: -8.060 tors. eta vs tors. theta energy: -3.800 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: 129 Temperature: 1.250000 Total energy: -134.808508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.808508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.808508 (E_RNA) where: Base-Base interactions energy: -80.296 where: short stacking energy: -32.052 Base-Backbone interact. energy: -0.141 local terms energy: -54.371114 where: bonds (distance) C4'-P energy: -14.974 bonds (distance) P-C4' energy: -15.611 flat angles C4'-P-C4' energy: -11.381 flat angles P-C4'-P energy: -10.354 tors. eta vs tors. theta energy: -2.051 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: 9, replica: 1 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -127.423590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.423590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.497064 (E_RNA) where: Base-Base interactions energy: -73.462 where: short stacking energy: -34.810 Base-Backbone interact. energy: -0.358 local terms energy: -53.677164 where: bonds (distance) C4'-P energy: -10.235 bonds (distance) P-C4' energy: -16.713 flat angles C4'-P-C4' energy: -16.402 flat angles P-C4'-P energy: -5.168 tors. eta vs tors. theta energy: -5.160 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: 6 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -134.014934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.014934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.059288 (E_RNA) where: Base-Base interactions energy: -76.145 where: short stacking energy: -34.867 Base-Backbone interact. energy: -0.519 local terms energy: -57.394995 where: bonds (distance) C4'-P energy: -15.654 bonds (distance) P-C4' energy: -15.758 flat angles C4'-P-C4' energy: -10.781 flat angles P-C4'-P energy: -8.193 tors. eta vs tors. theta energy: -7.010 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: 8 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -240.199881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.199881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.507304 (E_RNA) where: Base-Base interactions energy: -167.044 where: short stacking energy: -66.710 Base-Backbone interact. energy: -0.245 local terms energy: -74.218439 where: bonds (distance) C4'-P energy: -18.333 bonds (distance) P-C4' energy: -14.913 flat angles C4'-P-C4' energy: -13.887 flat angles P-C4'-P energy: -12.838 tors. eta vs tors. theta energy: -14.248 Dist. restrs. and SS energy: 1.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -249.649517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.649517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.688852 (E_RNA) where: Base-Base interactions energy: -178.267 where: short stacking energy: -70.359 Base-Backbone interact. energy: -0.414 local terms energy: -71.007317 where: bonds (distance) C4'-P energy: -14.607 bonds (distance) P-C4' energy: -16.293 flat angles C4'-P-C4' energy: -14.555 flat angles P-C4'-P energy: -5.655 tors. eta vs tors. theta energy: -19.896 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: 2 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -228.659690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.659690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.931216 (E_RNA) where: Base-Base interactions energy: -151.229 where: short stacking energy: -60.865 Base-Backbone interact. energy: -0.166 local terms energy: -78.536390 where: bonds (distance) C4'-P energy: -17.359 bonds (distance) P-C4' energy: -17.325 flat angles C4'-P-C4' energy: -15.623 flat angles P-C4'-P energy: -13.767 tors. eta vs tors. theta energy: -14.462 Dist. restrs. and SS energy: 1.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -154.133902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.133902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.300983 (E_RNA) where: Base-Base interactions energy: -93.188 where: short stacking energy: -46.350 Base-Backbone interact. energy: -0.143 local terms energy: -60.970438 where: bonds (distance) C4'-P energy: -11.845 bonds (distance) P-C4' energy: -16.128 flat angles C4'-P-C4' energy: -13.339 flat angles P-C4'-P energy: -9.474 tors. eta vs tors. theta energy: -10.184 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: 5 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -165.678059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.678059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.678059 (E_RNA) where: Base-Base interactions energy: -102.401 where: short stacking energy: -50.467 Base-Backbone interact. energy: -0.103 local terms energy: -63.173763 where: bonds (distance) C4'-P energy: -15.981 bonds (distance) P-C4' energy: -13.902 flat angles C4'-P-C4' energy: -11.275 flat angles P-C4'-P energy: -10.325 tors. eta vs tors. theta energy: -11.691 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: 6, replica: 3 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -163.630880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.630880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.630880 (E_RNA) where: Base-Base interactions energy: -95.664 where: short stacking energy: -45.807 Base-Backbone interact. energy: -0.436 local terms energy: -67.530646 where: bonds (distance) C4'-P energy: -14.300 bonds (distance) P-C4' energy: -11.715 flat angles C4'-P-C4' energy: -15.269 flat angles P-C4'-P energy: -12.386 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: 7, replica: 4 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -156.517255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.517255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.541773 (E_RNA) where: Base-Base interactions energy: -95.201 where: short stacking energy: -57.087 Base-Backbone interact. energy: -0.568 local terms energy: -60.772121 where: bonds (distance) C4'-P energy: -13.700 bonds (distance) P-C4' energy: -9.283 flat angles C4'-P-C4' energy: -14.354 flat angles P-C4'-P energy: -10.849 tors. eta vs tors. theta energy: -12.587 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: 8, replica: 9 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -141.916407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.916407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.931158 (E_RNA) where: Base-Base interactions energy: -89.963 where: short stacking energy: -33.903 Base-Backbone interact. energy: -0.216 local terms energy: -51.752564 where: bonds (distance) C4'-P energy: -13.538 bonds (distance) P-C4' energy: -13.746 flat angles C4'-P-C4' energy: -11.458 flat angles P-C4'-P energy: -10.099 tors. eta vs tors. theta energy: -2.911 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: 130 Temperature: 1.300000 Total energy: -136.353305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.353305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.362316 (E_RNA) where: Base-Base interactions energy: -80.132 where: short stacking energy: -28.859 Base-Backbone interact. energy: -1.823 local terms energy: -54.407201 where: bonds (distance) C4'-P energy: -9.904 bonds (distance) P-C4' energy: -14.097 flat angles C4'-P-C4' energy: -16.114 flat angles P-C4'-P energy: -8.193 tors. eta vs tors. theta energy: -6.099 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: 6 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -129.330060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.330060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.461718 (E_RNA) where: Base-Base interactions energy: -77.428 where: short stacking energy: -28.266 Base-Backbone interact. energy: -0.151 local terms energy: -51.883111 where: bonds (distance) C4'-P energy: -15.542 bonds (distance) P-C4' energy: -15.638 flat angles C4'-P-C4' energy: -9.502 flat angles P-C4'-P energy: -7.458 tors. eta vs tors. theta energy: -3.743 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: 1, replica: 8 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -239.218804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.218804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.451422 (E_RNA) where: Base-Base interactions energy: -168.631 where: short stacking energy: -65.452 Base-Backbone interact. energy: -0.158 local terms energy: -71.662698 where: bonds (distance) C4'-P energy: -13.205 bonds (distance) P-C4' energy: -14.754 flat angles C4'-P-C4' energy: -18.854 flat angles P-C4'-P energy: -6.961 tors. eta vs tors. theta energy: -17.889 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -228.940604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.940604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.999304 (E_RNA) where: Base-Base interactions energy: -170.825 where: short stacking energy: -61.697 Base-Backbone interact. energy: -0.157 local terms energy: -58.017841 where: bonds (distance) C4'-P energy: -16.756 bonds (distance) P-C4' energy: -10.932 flat angles C4'-P-C4' energy: -14.006 flat angles P-C4'-P energy: -0.679 tors. eta vs tors. theta energy: -15.644 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: 2 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -224.953668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.953668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.113449 (E_RNA) where: Base-Base interactions energy: -157.762 where: short stacking energy: -64.875 Base-Backbone interact. energy: -0.208 local terms energy: -68.143575 where: bonds (distance) C4'-P energy: -12.234 bonds (distance) P-C4' energy: -16.787 flat angles C4'-P-C4' energy: -16.440 flat angles P-C4'-P energy: -9.559 tors. eta vs tors. theta energy: -13.123 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -164.171260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.171260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.171260 (E_RNA) where: Base-Base interactions energy: -89.552 where: short stacking energy: -44.111 Base-Backbone interact. energy: -0.533 local terms energy: -74.086693 where: bonds (distance) C4'-P energy: -16.386 bonds (distance) P-C4' energy: -17.840 flat angles C4'-P-C4' energy: -16.324 flat angles P-C4'-P energy: -12.555 tors. eta vs tors. theta energy: -10.981 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: 5, replica: 7 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -173.114982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.114982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.121385 (E_RNA) where: Base-Base interactions energy: -109.680 where: short stacking energy: -49.113 Base-Backbone interact. energy: -0.265 local terms energy: -63.176610 where: bonds (distance) C4'-P energy: -14.481 bonds (distance) P-C4' energy: -15.061 flat angles C4'-P-C4' energy: -16.176 flat angles P-C4'-P energy: -9.100 tors. eta vs tors. theta energy: -8.358 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -159.320491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.320491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.364145 (E_RNA) where: Base-Base interactions energy: -89.212 where: short stacking energy: -46.930 Base-Backbone interact. energy: -0.018 local terms energy: -70.133842 where: bonds (distance) C4'-P energy: -15.972 bonds (distance) P-C4' energy: -19.063 flat angles C4'-P-C4' energy: -13.996 flat angles P-C4'-P energy: -8.215 tors. eta vs tors. theta energy: -12.888 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: 3 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -146.736511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.736511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.815832 (E_RNA) where: Base-Base interactions energy: -88.198 where: short stacking energy: -41.311 Base-Backbone interact. energy: -0.728 local terms energy: -57.890401 where: bonds (distance) C4'-P energy: -12.806 bonds (distance) P-C4' energy: -15.905 flat angles C4'-P-C4' energy: -12.600 flat angles P-C4'-P energy: -11.584 tors. eta vs tors. theta energy: -4.995 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: 1 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -149.792033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.792033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.797545 (E_RNA) where: Base-Base interactions energy: -97.338 where: short stacking energy: -41.802 Base-Backbone interact. energy: -0.162 local terms energy: -52.298220 where: bonds (distance) C4'-P energy: -11.386 bonds (distance) P-C4' energy: -14.027 flat angles C4'-P-C4' energy: -14.694 flat angles P-C4'-P energy: -5.681 tors. eta vs tors. theta energy: -6.510 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: 9 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -144.628846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.628846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.256839 (E_RNA) where: Base-Base interactions energy: -86.784 where: short stacking energy: -46.589 Base-Backbone interact. energy: -0.500 local terms energy: -58.972639 where: bonds (distance) C4'-P energy: -8.226 bonds (distance) P-C4' energy: -16.408 flat angles C4'-P-C4' energy: -13.745 flat angles P-C4'-P energy: -9.067 tors. eta vs tors. theta energy: -11.528 Dist. restrs. and SS energy: 1.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -120.659782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.659782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.659782 (E_RNA) where: Base-Base interactions energy: -65.854 where: short stacking energy: -28.220 Base-Backbone interact. energy: 0.274 local terms energy: -55.080517 where: bonds (distance) C4'-P energy: -13.543 bonds (distance) P-C4' energy: -15.878 flat angles C4'-P-C4' energy: -14.972 flat angles P-C4'-P energy: -10.780 tors. eta vs tors. theta energy: 0.093 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: 1, replica: 8 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -233.722926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.722926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.087176 (E_RNA) where: Base-Base interactions energy: -164.788 where: short stacking energy: -61.152 Base-Backbone interact. energy: -0.357 local terms energy: -69.941489 where: bonds (distance) C4'-P energy: -15.695 bonds (distance) P-C4' energy: -15.691 flat angles C4'-P-C4' energy: -16.290 flat angles P-C4'-P energy: -6.336 tors. eta vs tors. theta energy: -15.931 Dist. restrs. and SS energy: 1.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -233.103874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.103874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.262826 (E_RNA) where: Base-Base interactions energy: -163.628 where: short stacking energy: -60.562 Base-Backbone interact. energy: -0.373 local terms energy: -69.262686 where: bonds (distance) C4'-P energy: -15.066 bonds (distance) P-C4' energy: -16.162 flat angles C4'-P-C4' energy: -13.037 flat angles P-C4'-P energy: -9.781 tors. eta vs tors. theta energy: -15.216 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: 3, replica: 2 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -225.911816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.911816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.125596 (E_RNA) where: Base-Base interactions energy: -164.120 where: short stacking energy: -61.144 Base-Backbone interact. energy: 0.060 local terms energy: -63.065354 where: bonds (distance) C4'-P energy: -13.041 bonds (distance) P-C4' energy: -15.269 flat angles C4'-P-C4' energy: -16.100 flat angles P-C4'-P energy: -3.560 tors. eta vs tors. theta energy: -15.095 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -181.104967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.104967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.104967 (E_RNA) where: Base-Base interactions energy: -113.428 where: short stacking energy: -54.965 Base-Backbone interact. energy: -0.454 local terms energy: -67.222743 where: bonds (distance) C4'-P energy: -12.338 bonds (distance) P-C4' energy: -18.358 flat angles C4'-P-C4' energy: -14.890 flat angles P-C4'-P energy: -9.139 tors. eta vs tors. theta energy: -12.499 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: 7 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -170.265569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.265569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.265569 (E_RNA) where: Base-Base interactions energy: -109.876 where: short stacking energy: -48.442 Base-Backbone interact. energy: -0.114 local terms energy: -60.275379 where: bonds (distance) C4'-P energy: -14.499 bonds (distance) P-C4' energy: -16.793 flat angles C4'-P-C4' energy: -9.851 flat angles P-C4'-P energy: -9.339 tors. eta vs tors. theta energy: -9.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -158.188913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.188913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.244534 (E_RNA) where: Base-Base interactions energy: -89.494 where: short stacking energy: -45.192 Base-Backbone interact. energy: -0.047 local terms energy: -68.703155 where: bonds (distance) C4'-P energy: -11.635 bonds (distance) P-C4' energy: -18.190 flat angles C4'-P-C4' energy: -18.446 flat angles P-C4'-P energy: -10.292 tors. eta vs tors. theta energy: -10.140 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -173.017347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.017347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.018036 (E_RNA) where: Base-Base interactions energy: -102.878 where: short stacking energy: -48.169 Base-Backbone interact. energy: -0.798 local terms energy: -69.341475 where: bonds (distance) C4'-P energy: -13.212 bonds (distance) P-C4' energy: -17.012 flat angles C4'-P-C4' energy: -13.886 flat angles P-C4'-P energy: -12.902 tors. eta vs tors. theta energy: -12.329 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: 3 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -141.265555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.265555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.265555 (E_RNA) where: Base-Base interactions energy: -80.186 where: short stacking energy: -44.297 Base-Backbone interact. energy: -0.025 local terms energy: -61.055391 where: bonds (distance) C4'-P energy: -11.425 bonds (distance) P-C4' energy: -13.337 flat angles C4'-P-C4' energy: -13.810 flat angles P-C4'-P energy: -8.864 tors. eta vs tors. theta energy: -13.619 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -137.965515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.965515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.014524 (E_RNA) where: Base-Base interactions energy: -81.998 where: short stacking energy: -33.688 Base-Backbone interact. energy: -0.374 local terms energy: -55.642774 where: bonds (distance) C4'-P energy: -12.676 bonds (distance) P-C4' energy: -16.864 flat angles C4'-P-C4' energy: -11.992 flat angles P-C4'-P energy: -10.254 tors. eta vs tors. theta energy: -3.856 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: 6 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -110.777399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.777399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.784737 (E_RNA) where: Base-Base interactions energy: -63.354 where: short stacking energy: -26.807 Base-Backbone interact. energy: -0.087 local terms energy: -47.343423 where: bonds (distance) C4'-P energy: -10.715 bonds (distance) P-C4' energy: -17.448 flat angles C4'-P-C4' energy: -13.163 flat angles P-C4'-P energy: -4.573 tors. eta vs tors. theta energy: -1.445 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: 133 Temperature: 0.900000 Total energy: -219.233884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.233884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.656581 (E_RNA) where: Base-Base interactions energy: -150.305 where: short stacking energy: -64.960 Base-Backbone interact. energy: -0.445 local terms energy: -69.906594 where: bonds (distance) C4'-P energy: -16.703 bonds (distance) P-C4' energy: -10.611 flat angles C4'-P-C4' energy: -18.326 flat angles P-C4'-P energy: -10.909 tors. eta vs tors. theta energy: -13.358 Dist. restrs. and SS energy: 1.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -225.405462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.405462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.184534 (E_RNA) where: Base-Base interactions energy: -156.527 where: short stacking energy: -60.329 Base-Backbone interact. energy: -0.597 local terms energy: -70.060342 where: bonds (distance) C4'-P energy: -16.912 bonds (distance) P-C4' energy: -15.791 flat angles C4'-P-C4' energy: -12.132 flat angles P-C4'-P energy: -11.332 tors. eta vs tors. theta energy: -13.894 Dist. restrs. and SS energy: 1.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -221.120363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.120363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.160604 (E_RNA) where: Base-Base interactions energy: -151.132 where: short stacking energy: -64.190 Base-Backbone interact. energy: -0.662 local terms energy: -69.366497 where: bonds (distance) C4'-P energy: -14.785 bonds (distance) P-C4' energy: -16.787 flat angles C4'-P-C4' energy: -13.146 flat angles P-C4'-P energy: -8.856 tors. eta vs tors. theta energy: -15.792 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -182.423069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.423069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.644042 (E_RNA) where: Base-Base interactions energy: -119.112 where: short stacking energy: -56.467 Base-Backbone interact. energy: -0.167 local terms energy: -64.365597 where: bonds (distance) C4'-P energy: -14.296 bonds (distance) P-C4' energy: -15.002 flat angles C4'-P-C4' energy: -14.980 flat angles P-C4'-P energy: -5.228 tors. eta vs tors. theta energy: -14.860 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -187.347953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.347953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.347953 (E_RNA) where: Base-Base interactions energy: -118.498 where: short stacking energy: -63.647 Base-Backbone interact. energy: -0.178 local terms energy: -68.672095 where: bonds (distance) C4'-P energy: -13.997 bonds (distance) P-C4' energy: -11.806 flat angles C4'-P-C4' energy: -13.028 flat angles P-C4'-P energy: -11.497 tors. eta vs tors. theta energy: -18.343 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: 6, replica: 1 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -156.208041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.208041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.900086 (E_RNA) where: Base-Base interactions energy: -98.911 where: short stacking energy: -46.317 Base-Backbone interact. energy: -0.181 local terms energy: -57.808053 where: bonds (distance) C4'-P energy: -14.129 bonds (distance) P-C4' energy: -16.843 flat angles C4'-P-C4' energy: -10.395 flat angles P-C4'-P energy: -5.726 tors. eta vs tors. theta energy: -10.715 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -161.565167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.565167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.566670 (E_RNA) where: Base-Base interactions energy: -100.059 where: short stacking energy: -57.861 Base-Backbone interact. energy: -0.223 local terms energy: -61.284605 where: bonds (distance) C4'-P energy: -13.257 bonds (distance) P-C4' energy: -13.984 flat angles C4'-P-C4' energy: -11.976 flat angles P-C4'-P energy: -7.192 tors. eta vs tors. theta energy: -14.876 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -148.062427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.062427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.081990 (E_RNA) where: Base-Base interactions energy: -90.711 where: short stacking energy: -46.214 Base-Backbone interact. energy: -0.176 local terms energy: -57.194880 where: bonds (distance) C4'-P energy: -11.985 bonds (distance) P-C4' energy: -9.401 flat angles C4'-P-C4' energy: -14.292 flat angles P-C4'-P energy: -10.669 tors. eta vs tors. theta energy: -10.848 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -136.987474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.987474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.987474 (E_RNA) where: Base-Base interactions energy: -78.115 where: short stacking energy: -37.438 Base-Backbone interact. energy: -0.458 local terms energy: -58.414659 where: bonds (distance) C4'-P energy: -12.258 bonds (distance) P-C4' energy: -14.067 flat angles C4'-P-C4' energy: -15.193 flat angles P-C4'-P energy: -8.367 tors. eta vs tors. theta energy: -8.529 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -127.419385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.419385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.583173 (E_RNA) where: Base-Base interactions energy: -72.111 where: short stacking energy: -37.704 Base-Backbone interact. energy: -0.184 local terms energy: -55.287941 where: bonds (distance) C4'-P energy: -11.232 bonds (distance) P-C4' energy: -12.384 flat angles C4'-P-C4' energy: -14.604 flat angles P-C4'-P energy: -10.266 tors. eta vs tors. theta energy: -6.801 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: 8 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -226.736098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.736098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.524033 (E_RNA) where: Base-Base interactions energy: -153.950 where: short stacking energy: -67.480 Base-Backbone interact. energy: -0.304 local terms energy: -74.269730 where: bonds (distance) C4'-P energy: -19.235 bonds (distance) P-C4' energy: -15.113 flat angles C4'-P-C4' energy: -16.352 flat angles P-C4'-P energy: -11.687 tors. eta vs tors. theta energy: -11.883 Dist. restrs. and SS energy: 1.788 (S_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: 134 Temperature: 0.950000 Total energy: -233.866233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.866233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.168055 (E_RNA) where: Base-Base interactions energy: -159.371 where: short stacking energy: -67.254 Base-Backbone interact. energy: -0.227 local terms energy: -75.570554 where: bonds (distance) C4'-P energy: -16.105 bonds (distance) P-C4' energy: -14.592 flat angles C4'-P-C4' energy: -15.888 flat angles P-C4'-P energy: -10.433 tors. eta vs tors. theta energy: -18.554 Dist. restrs. and SS energy: 1.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -224.946944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.946944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.012123 (E_RNA) where: Base-Base interactions energy: -152.190 where: short stacking energy: -57.582 Base-Backbone interact. energy: 0.052 local terms energy: -72.874273 where: bonds (distance) C4'-P energy: -17.881 bonds (distance) P-C4' energy: -16.542 flat angles C4'-P-C4' energy: -18.264 flat angles P-C4'-P energy: -6.670 tors. eta vs tors. theta energy: -13.517 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: 7 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -192.462993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.462993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.464526 (E_RNA) where: Base-Base interactions energy: -122.218 where: short stacking energy: -51.128 Base-Backbone interact. energy: -0.115 local terms energy: -70.131412 where: bonds (distance) C4'-P energy: -9.983 bonds (distance) P-C4' energy: -15.285 flat angles C4'-P-C4' energy: -17.571 flat angles P-C4'-P energy: -12.372 tors. eta vs tors. theta energy: -14.920 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: 1 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -177.246472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.246472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.246472 (E_RNA) where: Base-Base interactions energy: -111.998 where: short stacking energy: -52.115 Base-Backbone interact. energy: -0.699 local terms energy: -64.549262 where: bonds (distance) C4'-P energy: -11.124 bonds (distance) P-C4' energy: -17.473 flat angles C4'-P-C4' energy: -14.397 flat angles P-C4'-P energy: -5.795 tors. eta vs tors. theta energy: -15.760 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: 6, replica: 5 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -163.262016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.262016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.300623 (E_RNA) where: Base-Base interactions energy: -104.733 where: short stacking energy: -48.483 Base-Backbone interact. energy: -0.956 local terms energy: -57.611561 where: bonds (distance) C4'-P energy: -13.046 bonds (distance) P-C4' energy: -11.573 flat angles C4'-P-C4' energy: -13.989 flat angles P-C4'-P energy: -5.540 tors. eta vs tors. theta energy: -13.464 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: 9 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -145.790403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.790403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.969660 (E_RNA) where: Base-Base interactions energy: -86.389 where: short stacking energy: -37.561 Base-Backbone interact. energy: -0.125 local terms energy: -59.456194 where: bonds (distance) C4'-P energy: -12.929 bonds (distance) P-C4' energy: -13.395 flat angles C4'-P-C4' energy: -13.797 flat angles P-C4'-P energy: -8.762 tors. eta vs tors. theta energy: -10.573 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -134.849004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.849004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.849004 (E_RNA) where: Base-Base interactions energy: -80.118 where: short stacking energy: -37.130 Base-Backbone interact. energy: -0.204 local terms energy: -54.527015 where: bonds (distance) C4'-P energy: -10.347 bonds (distance) P-C4' energy: -17.767 flat angles C4'-P-C4' energy: -13.528 flat angles P-C4'-P energy: -7.057 tors. eta vs tors. theta energy: -5.828 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: 9, replica: 6 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -150.526842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.526842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.826594 (E_RNA) where: Base-Base interactions energy: -94.539 where: short stacking energy: -38.237 Base-Backbone interact. energy: -0.772 local terms energy: -55.515478 where: bonds (distance) C4'-P energy: -16.461 bonds (distance) P-C4' energy: -14.887 flat angles C4'-P-C4' energy: -11.433 flat angles P-C4'-P energy: -7.983 tors. eta vs tors. theta energy: -4.752 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: 10, replica: 3 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -134.975331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.975331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.975331 (E_RNA) where: Base-Base interactions energy: -77.661 where: short stacking energy: -32.902 Base-Backbone interact. energy: -0.238 local terms energy: -57.076048 where: bonds (distance) C4'-P energy: -15.940 bonds (distance) P-C4' energy: -13.713 flat angles C4'-P-C4' energy: -14.696 flat angles P-C4'-P energy: -4.045 tors. eta vs tors. theta energy: -8.683 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: 1, replica: 8 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -242.469545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.469545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.388300 (E_RNA) where: Base-Base interactions energy: -173.016 where: short stacking energy: -62.534 Base-Backbone interact. energy: 0.656 local terms energy: -72.027834 where: bonds (distance) C4'-P energy: -13.459 bonds (distance) P-C4' energy: -14.707 flat angles C4'-P-C4' energy: -15.215 flat angles P-C4'-P energy: -12.369 tors. eta vs tors. theta energy: -16.278 Dist. restrs. and SS energy: 1.919 (S_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: 135 Temperature: 0.950000 Total energy: -216.623158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.623158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.980391 (E_RNA) where: Base-Base interactions energy: -151.235 where: short stacking energy: -49.822 Base-Backbone interact. energy: -0.589 local terms energy: -65.156168 where: bonds (distance) C4'-P energy: -14.167 bonds (distance) P-C4' energy: -14.825 flat angles C4'-P-C4' energy: -13.336 flat angles P-C4'-P energy: -8.659 tors. eta vs tors. theta energy: -14.169 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -236.039518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.039518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.928052 (E_RNA) where: Base-Base interactions energy: -158.530 where: short stacking energy: -64.687 Base-Backbone interact. energy: -0.273 local terms energy: -78.125161 where: bonds (distance) C4'-P energy: -16.781 bonds (distance) P-C4' energy: -14.079 flat angles C4'-P-C4' energy: -18.787 flat angles P-C4'-P energy: -10.761 tors. eta vs tors. theta energy: -17.717 Dist. restrs. and SS energy: 0.889 (S_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: 135 Temperature: 1.050000 Total energy: -179.573214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.573214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.593449 (E_RNA) where: Base-Base interactions energy: -108.570 where: short stacking energy: -48.477 Base-Backbone interact. energy: 0.177 local terms energy: -71.200241 where: bonds (distance) C4'-P energy: -16.502 bonds (distance) P-C4' energy: -16.396 flat angles C4'-P-C4' energy: -16.190 flat angles P-C4'-P energy: -11.427 tors. eta vs tors. theta energy: -10.685 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: 1 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -207.098543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.098543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.284453 (E_RNA) where: Base-Base interactions energy: -141.296 where: short stacking energy: -52.050 Base-Backbone interact. energy: -0.339 local terms energy: -65.650129 where: bonds (distance) C4'-P energy: -12.734 bonds (distance) P-C4' energy: -14.643 flat angles C4'-P-C4' energy: -11.722 flat angles P-C4'-P energy: -11.423 tors. eta vs tors. theta energy: -15.127 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -155.988951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.988951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.287186 (E_RNA) where: Base-Base interactions energy: -91.928 where: short stacking energy: -51.691 Base-Backbone interact. energy: -0.103 local terms energy: -65.256008 where: bonds (distance) C4'-P energy: -14.763 bonds (distance) P-C4' energy: -15.839 flat angles C4'-P-C4' energy: -14.964 flat angles P-C4'-P energy: -8.715 tors. eta vs tors. theta energy: -10.975 Dist. restrs. and SS energy: 1.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -172.546424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.546424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.546424 (E_RNA) where: Base-Base interactions energy: -102.778 where: short stacking energy: -49.121 Base-Backbone interact. energy: -0.100 local terms energy: -69.668250 where: bonds (distance) C4'-P energy: -14.321 bonds (distance) P-C4' energy: -17.302 flat angles C4'-P-C4' energy: -14.027 flat angles P-C4'-P energy: -10.277 tors. eta vs tors. theta energy: -13.742 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -135.105057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.105057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.108135 (E_RNA) where: Base-Base interactions energy: -76.824 where: short stacking energy: -35.957 Base-Backbone interact. energy: -0.283 local terms energy: -58.000965 where: bonds (distance) C4'-P energy: -15.103 bonds (distance) P-C4' energy: -13.886 flat angles C4'-P-C4' energy: -12.916 flat angles P-C4'-P energy: -7.161 tors. eta vs tors. theta energy: -8.935 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: 4 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -135.039068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.039068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.039068 (E_RNA) where: Base-Base interactions energy: -78.122 where: short stacking energy: -37.722 Base-Backbone interact. energy: -0.425 local terms energy: -56.492527 where: bonds (distance) C4'-P energy: -16.110 bonds (distance) P-C4' energy: -12.532 flat angles C4'-P-C4' energy: -10.424 flat angles P-C4'-P energy: -10.141 tors. eta vs tors. theta energy: -7.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -117.105179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.105179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.105179 (E_RNA) where: Base-Base interactions energy: -63.364 where: short stacking energy: -26.825 Base-Backbone interact. energy: -0.377 local terms energy: -53.363616 where: bonds (distance) C4'-P energy: -14.429 bonds (distance) P-C4' energy: -12.916 flat angles C4'-P-C4' energy: -15.516 flat angles P-C4'-P energy: -10.415 tors. eta vs tors. theta energy: -0.087 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: 8 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -243.247152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.247152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.082968 (E_RNA) where: Base-Base interactions energy: -172.479 where: short stacking energy: -64.610 Base-Backbone interact. energy: -0.192 local terms energy: -72.412195 where: bonds (distance) C4'-P energy: -15.538 bonds (distance) P-C4' energy: -14.733 flat angles C4'-P-C4' energy: -16.902 flat angles P-C4'-P energy: -8.241 tors. eta vs tors. theta energy: -16.998 Dist. restrs. and SS energy: 1.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -215.288084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.288084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.593610 (E_RNA) where: Base-Base interactions energy: -151.706 where: short stacking energy: -59.320 Base-Backbone interact. energy: 0.038 local terms energy: -63.925699 where: bonds (distance) C4'-P energy: -13.174 bonds (distance) P-C4' energy: -14.578 flat angles C4'-P-C4' energy: -14.204 flat angles P-C4'-P energy: -9.145 tors. eta vs tors. theta energy: -12.825 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: 3, replica: 2 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -230.738639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.738639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.973374 (E_RNA) where: Base-Base interactions energy: -167.623 where: short stacking energy: -64.068 Base-Backbone interact. energy: 0.688 local terms energy: -66.038208 where: bonds (distance) C4'-P energy: -15.236 bonds (distance) P-C4' energy: -11.409 flat angles C4'-P-C4' energy: -12.774 flat angles P-C4'-P energy: -9.389 tors. eta vs tors. theta energy: -17.230 Dist. restrs. and SS energy: 2.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -172.921463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.921463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.035485 (E_RNA) where: Base-Base interactions energy: -105.443 where: short stacking energy: -47.946 Base-Backbone interact. energy: -1.730 local terms energy: -65.861802 where: bonds (distance) C4'-P energy: -10.574 bonds (distance) P-C4' energy: -16.977 flat angles C4'-P-C4' energy: -14.811 flat angles P-C4'-P energy: -9.991 tors. eta vs tors. theta energy: -13.508 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -186.087488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.087488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.321332 (E_RNA) where: Base-Base interactions energy: -119.501 where: short stacking energy: -52.895 Base-Backbone interact. energy: -0.029 local terms energy: -66.790875 where: bonds (distance) C4'-P energy: -8.765 bonds (distance) P-C4' energy: -16.118 flat angles C4'-P-C4' energy: -15.610 flat angles P-C4'-P energy: -10.188 tors. eta vs tors. theta energy: -16.110 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: 9 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -149.654131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.654131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.667140 (E_RNA) where: Base-Base interactions energy: -85.579 where: short stacking energy: -41.402 Base-Backbone interact. energy: -0.091 local terms energy: -63.996655 where: bonds (distance) C4'-P energy: -18.150 bonds (distance) P-C4' energy: -16.929 flat angles C4'-P-C4' energy: -12.570 flat angles P-C4'-P energy: -7.181 tors. eta vs tors. theta energy: -9.166 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: 136 Temperature: 1.200000 Total energy: -141.502441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.502441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.625331 (E_RNA) where: Base-Base interactions energy: -87.830 where: short stacking energy: -35.475 Base-Backbone interact. energy: -0.097 local terms energy: -53.698830 where: bonds (distance) C4'-P energy: -9.575 bonds (distance) P-C4' energy: -13.716 flat angles C4'-P-C4' energy: -12.548 flat angles P-C4'-P energy: -9.702 tors. eta vs tors. theta energy: -8.157 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: 8, replica: 5 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -139.953307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.953307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.008666 (E_RNA) where: Base-Base interactions energy: -85.154 where: short stacking energy: -38.099 Base-Backbone interact. energy: 0.058 local terms energy: -54.912312 where: bonds (distance) C4'-P energy: -14.744 bonds (distance) P-C4' energy: -15.301 flat angles C4'-P-C4' energy: -8.693 flat angles P-C4'-P energy: -7.910 tors. eta vs tors. theta energy: -8.264 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: 3 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -165.938033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.938033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.036866 (E_RNA) where: Base-Base interactions energy: -110.510 where: short stacking energy: -42.696 Base-Backbone interact. energy: -0.429 local terms energy: -55.098687 where: bonds (distance) C4'-P energy: -12.338 bonds (distance) P-C4' energy: -6.144 flat angles C4'-P-C4' energy: -14.858 flat angles P-C4'-P energy: -12.548 tors. eta vs tors. theta energy: -9.211 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: 4 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -141.772303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.772303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.928694 (E_RNA) where: Base-Base interactions energy: -84.934 where: short stacking energy: -45.686 Base-Backbone interact. energy: -0.384 local terms energy: -56.610733 where: bonds (distance) C4'-P energy: -5.958 bonds (distance) P-C4' energy: -12.523 flat angles C4'-P-C4' energy: -15.952 flat angles P-C4'-P energy: -8.494 tors. eta vs tors. theta energy: -13.683 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: 8 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -242.994086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.994086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.008376 (E_RNA) where: Base-Base interactions energy: -169.198 where: short stacking energy: -60.233 Base-Backbone interact. energy: -0.596 local terms energy: -75.214837 where: bonds (distance) C4'-P energy: -14.639 bonds (distance) P-C4' energy: -18.812 flat angles C4'-P-C4' energy: -15.183 flat angles P-C4'-P energy: -11.090 tors. eta vs tors. theta energy: -15.491 Dist. restrs. and SS energy: 2.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -235.000766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.000766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.946312 (E_RNA) where: Base-Base interactions energy: -161.209 where: short stacking energy: -62.181 Base-Backbone interact. energy: 1.341 local terms energy: -76.077830 where: bonds (distance) C4'-P energy: -16.424 bonds (distance) P-C4' energy: -17.086 flat angles C4'-P-C4' energy: -18.001 flat angles P-C4'-P energy: -10.918 tors. eta vs tors. theta energy: -13.650 Dist. restrs. and SS energy: 0.946 (S_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: 137 Temperature: 1.000000 Total energy: -215.703203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.703203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.819522 (E_RNA) where: Base-Base interactions energy: -149.830 where: short stacking energy: -56.877 Base-Backbone interact. energy: -0.332 local terms energy: -65.657857 where: bonds (distance) C4'-P energy: -16.726 bonds (distance) P-C4' energy: -14.930 flat angles C4'-P-C4' energy: -14.450 flat angles P-C4'-P energy: -5.966 tors. eta vs tors. theta energy: -13.586 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: 7 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -211.739032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.739032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.739032 (E_RNA) where: Base-Base interactions energy: -138.840 where: short stacking energy: -63.189 Base-Backbone interact. energy: -2.569 local terms energy: -70.330767 where: bonds (distance) C4'-P energy: -10.757 bonds (distance) P-C4' energy: -16.647 flat angles C4'-P-C4' energy: -15.890 flat angles P-C4'-P energy: -11.351 tors. eta vs tors. theta energy: -15.687 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: 5, replica: 1 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -179.389581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.389581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.389581 (E_RNA) where: Base-Base interactions energy: -121.397 where: short stacking energy: -47.915 Base-Backbone interact. energy: -0.022 local terms energy: -57.970583 where: bonds (distance) C4'-P energy: -13.820 bonds (distance) P-C4' energy: -15.312 flat angles C4'-P-C4' energy: -9.920 flat angles P-C4'-P energy: -8.518 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: 6, replica: 6 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -156.883411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.883411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.916698 (E_RNA) where: Base-Base interactions energy: -102.464 where: short stacking energy: -42.511 Base-Backbone interact. energy: -0.133 local terms energy: -54.319876 where: bonds (distance) C4'-P energy: -17.137 bonds (distance) P-C4' energy: -10.318 flat angles C4'-P-C4' energy: -11.059 flat angles P-C4'-P energy: -8.839 tors. eta vs tors. theta energy: -6.968 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: 9 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -136.232122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.232122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.232122 (E_RNA) where: Base-Base interactions energy: -82.986 where: short stacking energy: -37.808 Base-Backbone interact. energy: -0.419 local terms energy: -52.827728 where: bonds (distance) C4'-P energy: -9.332 bonds (distance) P-C4' energy: -16.580 flat angles C4'-P-C4' energy: -14.823 flat angles P-C4'-P energy: -6.754 tors. eta vs tors. theta energy: -5.338 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: 8, replica: 3 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -146.473432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.473432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.359887 (E_RNA) where: Base-Base interactions energy: -89.308 where: short stacking energy: -45.170 Base-Backbone interact. energy: -1.221 local terms energy: -56.831293 where: bonds (distance) C4'-P energy: -9.436 bonds (distance) P-C4' energy: -12.365 flat angles C4'-P-C4' energy: -13.037 flat angles P-C4'-P energy: -7.744 tors. eta vs tors. theta energy: -14.250 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -136.802053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.802053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.945959 (E_RNA) where: Base-Base interactions energy: -78.800 where: short stacking energy: -35.600 Base-Backbone interact. energy: -0.221 local terms energy: -57.924418 where: bonds (distance) C4'-P energy: -13.977 bonds (distance) P-C4' energy: -14.834 flat angles C4'-P-C4' energy: -11.165 flat angles P-C4'-P energy: -4.877 tors. eta vs tors. theta energy: -13.072 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: 4 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -129.771797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.771797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.945182 (E_RNA) where: Base-Base interactions energy: -65.413 where: short stacking energy: -29.503 Base-Backbone interact. energy: -0.188 local terms energy: -67.344200 where: bonds (distance) C4'-P energy: -13.823 bonds (distance) P-C4' energy: -16.009 flat angles C4'-P-C4' energy: -16.425 flat angles P-C4'-P energy: -11.192 tors. eta vs tors. theta energy: -9.895 Dist. restrs. and SS energy: 3.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -238.352260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.352260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.027618 (E_RNA) where: Base-Base interactions energy: -162.937 where: short stacking energy: -67.185 Base-Backbone interact. energy: -0.345 local terms energy: -76.745154 where: bonds (distance) C4'-P energy: -14.262 bonds (distance) P-C4' energy: -18.365 flat angles C4'-P-C4' energy: -17.576 flat angles P-C4'-P energy: -9.706 tors. eta vs tors. theta energy: -16.837 Dist. restrs. and SS energy: 1.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -243.269899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.269899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.551540 (E_RNA) where: Base-Base interactions energy: -172.550 where: short stacking energy: -67.048 Base-Backbone interact. energy: -0.032 local terms energy: -72.969512 where: bonds (distance) C4'-P energy: -14.414 bonds (distance) P-C4' energy: -16.169 flat angles C4'-P-C4' energy: -15.783 flat angles P-C4'-P energy: -9.742 tors. eta vs tors. theta energy: -16.860 Dist. restrs. and SS energy: 2.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -222.927606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.927606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.239611 (E_RNA) where: Base-Base interactions energy: -156.355 where: short stacking energy: -57.788 Base-Backbone interact. energy: -0.139 local terms energy: -66.746072 where: bonds (distance) C4'-P energy: -12.660 bonds (distance) P-C4' energy: -16.440 flat angles C4'-P-C4' energy: -12.182 flat angles P-C4'-P energy: -10.149 tors. eta vs tors. theta energy: -15.314 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -212.201124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.201124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.232801 (E_RNA) where: Base-Base interactions energy: -146.961 where: short stacking energy: -58.523 Base-Backbone interact. energy: -0.184 local terms energy: -65.087866 where: bonds (distance) C4'-P energy: -13.467 bonds (distance) P-C4' energy: -17.131 flat angles C4'-P-C4' energy: -12.753 flat angles P-C4'-P energy: -8.573 tors. eta vs tors. theta energy: -13.163 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: 138 Temperature: 1.100000 Total energy: -175.947950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.947950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.950225 (E_RNA) where: Base-Base interactions energy: -123.051 where: short stacking energy: -46.942 Base-Backbone interact. energy: -0.274 local terms energy: -52.625314 where: bonds (distance) C4'-P energy: -12.616 bonds (distance) P-C4' energy: -15.202 flat angles C4'-P-C4' energy: -10.866 flat angles P-C4'-P energy: -5.528 tors. eta vs tors. theta energy: -8.414 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: 6 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -165.839903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.839903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.428785 (E_RNA) where: Base-Base interactions energy: -103.909 where: short stacking energy: -52.066 Base-Backbone interact. energy: -0.560 local terms energy: -61.959173 where: bonds (distance) C4'-P energy: -9.439 bonds (distance) P-C4' energy: -16.674 flat angles C4'-P-C4' energy: -14.141 flat angles P-C4'-P energy: -10.136 tors. eta vs tors. theta energy: -11.570 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -148.436915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.436915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.357025 (E_RNA) where: Base-Base interactions energy: -88.294 where: short stacking energy: -46.461 Base-Backbone interact. energy: 0.602 local terms energy: -61.664737 where: bonds (distance) C4'-P energy: -15.468 bonds (distance) P-C4' energy: -15.709 flat angles C4'-P-C4' energy: -9.797 flat angles P-C4'-P energy: -13.100 tors. eta vs tors. theta energy: -7.592 Dist. restrs. and SS energy: 0.920 (S_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: 138 Temperature: 1.250000 Total energy: -135.918150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.918150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.918150 (E_RNA) where: Base-Base interactions energy: -84.975 where: short stacking energy: -37.957 Base-Backbone interact. energy: -0.464 local terms energy: -50.478994 where: bonds (distance) C4'-P energy: -7.785 bonds (distance) P-C4' energy: -10.988 flat angles C4'-P-C4' energy: -15.438 flat angles P-C4'-P energy: -4.019 tors. eta vs tors. theta energy: -12.248 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: 9, replica: 5 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -153.581935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.581935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.605837 (E_RNA) where: Base-Base interactions energy: -90.644 where: short stacking energy: -47.469 Base-Backbone interact. energy: -0.357 local terms energy: -62.605221 where: bonds (distance) C4'-P energy: -12.176 bonds (distance) P-C4' energy: -13.295 flat angles C4'-P-C4' energy: -12.255 flat angles P-C4'-P energy: -11.806 tors. eta vs tors. theta energy: -13.073 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: 4 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -123.946134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.946134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.946134 (E_RNA) where: Base-Base interactions energy: -71.913 where: short stacking energy: -37.845 Base-Backbone interact. energy: -0.276 local terms energy: -51.756922 where: bonds (distance) C4'-P energy: -9.063 bonds (distance) P-C4' energy: -15.198 flat angles C4'-P-C4' energy: -11.241 flat angles P-C4'-P energy: -10.586 tors. eta vs tors. theta energy: -5.668 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: 1, replica: 2 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -230.286168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.286168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.938994 (E_RNA) where: Base-Base interactions energy: -154.730 where: short stacking energy: -61.759 Base-Backbone interact. energy: -0.646 local terms energy: -76.562930 where: bonds (distance) C4'-P energy: -15.583 bonds (distance) P-C4' energy: -17.833 flat angles C4'-P-C4' energy: -18.398 flat angles P-C4'-P energy: -9.874 tors. eta vs tors. theta energy: -14.874 Dist. restrs. and SS energy: 1.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -224.797612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.797612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.842872 (E_RNA) where: Base-Base interactions energy: -157.899 where: short stacking energy: -65.689 Base-Backbone interact. energy: -0.256 local terms energy: -67.688019 where: bonds (distance) C4'-P energy: -15.506 bonds (distance) P-C4' energy: -11.673 flat angles C4'-P-C4' energy: -14.486 flat angles P-C4'-P energy: -10.225 tors. eta vs tors. theta energy: -15.798 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -223.833041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.833041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.118849 (E_RNA) where: Base-Base interactions energy: -157.376 where: short stacking energy: -62.799 Base-Backbone interact. energy: -0.306 local terms energy: -66.436593 where: bonds (distance) C4'-P energy: -15.920 bonds (distance) P-C4' energy: -11.641 flat angles C4'-P-C4' energy: -14.844 flat angles P-C4'-P energy: -6.309 tors. eta vs tors. theta energy: -17.723 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: 4, replica: 1 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -165.806333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.806333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.229618 (E_RNA) where: Base-Base interactions energy: -102.286 where: short stacking energy: -48.538 Base-Backbone interact. energy: -0.200 local terms energy: -63.743410 where: bonds (distance) C4'-P energy: -16.611 bonds (distance) P-C4' energy: -17.129 flat angles C4'-P-C4' energy: -14.028 flat angles P-C4'-P energy: -7.945 tors. eta vs tors. theta energy: -8.030 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: 5, replica: 7 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -188.660023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.660023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.684213 (E_RNA) where: Base-Base interactions energy: -123.160 where: short stacking energy: -49.210 Base-Backbone interact. energy: -0.523 local terms energy: -65.000558 where: bonds (distance) C4'-P energy: -16.518 bonds (distance) P-C4' energy: -14.048 flat angles C4'-P-C4' energy: -9.922 flat angles P-C4'-P energy: -10.358 tors. eta vs tors. theta energy: -14.155 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -170.448958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.448958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.463143 (E_RNA) where: Base-Base interactions energy: -102.419 where: short stacking energy: -55.763 Base-Backbone interact. energy: -0.028 local terms energy: -68.016197 where: bonds (distance) C4'-P energy: -14.222 bonds (distance) P-C4' energy: -12.162 flat angles C4'-P-C4' energy: -16.697 flat angles P-C4'-P energy: -11.708 tors. eta vs tors. theta energy: -13.227 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -149.085669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.085669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.534185 (E_RNA) where: Base-Base interactions energy: -99.842 where: short stacking energy: -48.089 Base-Backbone interact. energy: 2.284 local terms energy: -51.975881 where: bonds (distance) C4'-P energy: -13.430 bonds (distance) P-C4' energy: -8.612 flat angles C4'-P-C4' energy: -13.676 flat angles P-C4'-P energy: -6.979 tors. eta vs tors. theta energy: -9.279 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -148.351162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.351162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.291834 (E_RNA) where: Base-Base interactions energy: -90.055 where: short stacking energy: -53.553 Base-Backbone interact. energy: -0.021 local terms energy: -59.216575 where: bonds (distance) C4'-P energy: -14.503 bonds (distance) P-C4' energy: -13.593 flat angles C4'-P-C4' energy: -12.571 flat angles P-C4'-P energy: -9.895 tors. eta vs tors. theta energy: -8.654 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -136.489339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.489339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.489339 (E_RNA) where: Base-Base interactions energy: -76.732 where: short stacking energy: -36.115 Base-Backbone interact. energy: -0.190 local terms energy: -59.566942 where: bonds (distance) C4'-P energy: -15.468 bonds (distance) P-C4' energy: -11.826 flat angles C4'-P-C4' energy: -15.251 flat angles P-C4'-P energy: -11.560 tors. eta vs tors. theta energy: -5.462 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: 10, replica: 4 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -116.855133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.855133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.855133 (E_RNA) where: Base-Base interactions energy: -57.742 where: short stacking energy: -30.503 Base-Backbone interact. energy: -0.227 local terms energy: -58.886323 where: bonds (distance) C4'-P energy: -12.797 bonds (distance) P-C4' energy: -13.201 flat angles C4'-P-C4' energy: -15.823 flat angles P-C4'-P energy: -8.099 tors. eta vs tors. theta energy: -8.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -239.725881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.725881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.652588 (E_RNA) where: Base-Base interactions energy: -163.140 where: short stacking energy: -70.992 Base-Backbone interact. energy: 1.164 local terms energy: -79.676810 where: bonds (distance) C4'-P energy: -16.531 bonds (distance) P-C4' energy: -16.405 flat angles C4'-P-C4' energy: -16.846 flat angles P-C4'-P energy: -12.641 tors. eta vs tors. theta energy: -17.253 Dist. restrs. and SS energy: 1.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -224.365799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.365799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.432426 (E_RNA) where: Base-Base interactions energy: -155.244 where: short stacking energy: -61.149 Base-Backbone interact. energy: -0.276 local terms energy: -69.912264 where: bonds (distance) C4'-P energy: -16.473 bonds (distance) P-C4' energy: -17.925 flat angles C4'-P-C4' energy: -17.465 flat angles P-C4'-P energy: -7.646 tors. eta vs tors. theta energy: -10.402 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -205.627994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.627994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.627994 (E_RNA) where: Base-Base interactions energy: -142.698 where: short stacking energy: -54.071 Base-Backbone interact. energy: -0.880 local terms energy: -62.050600 where: bonds (distance) C4'-P energy: -14.603 bonds (distance) P-C4' energy: -15.533 flat angles C4'-P-C4' energy: -13.596 flat angles P-C4'-P energy: -8.750 tors. eta vs tors. theta energy: -9.568 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: 1 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -176.021725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.021725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.021725 (E_RNA) where: Base-Base interactions energy: -105.295 where: short stacking energy: -46.511 Base-Backbone interact. energy: -1.016 local terms energy: -69.711382 where: bonds (distance) C4'-P energy: -14.348 bonds (distance) P-C4' energy: -18.324 flat angles C4'-P-C4' energy: -12.618 flat angles P-C4'-P energy: -10.802 tors. eta vs tors. theta energy: -13.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -171.191227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.191227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.491895 (E_RNA) where: Base-Base interactions energy: -104.713 where: short stacking energy: -40.672 Base-Backbone interact. energy: -0.349 local terms energy: -66.429699 where: bonds (distance) C4'-P energy: -17.802 bonds (distance) P-C4' energy: -12.999 flat angles C4'-P-C4' energy: -12.249 flat angles P-C4'-P energy: -11.377 tors. eta vs tors. theta energy: -12.002 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: 6, replica: 7 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -164.510246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.510246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.748198 (E_RNA) where: Base-Base interactions energy: -102.508 where: short stacking energy: -55.142 Base-Backbone interact. energy: -0.020 local terms energy: -62.219328 where: bonds (distance) C4'-P energy: -9.112 bonds (distance) P-C4' energy: -15.067 flat angles C4'-P-C4' energy: -16.224 flat angles P-C4'-P energy: -8.630 tors. eta vs tors. theta energy: -13.186 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: 7, replica: 5 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -153.567763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.567763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.409105 (E_RNA) where: Base-Base interactions energy: -89.673 where: short stacking energy: -48.313 Base-Backbone interact. energy: -0.025 local terms energy: -64.711104 where: bonds (distance) C4'-P energy: -11.034 bonds (distance) P-C4' energy: -18.665 flat angles C4'-P-C4' energy: -12.283 flat angles P-C4'-P energy: -7.415 tors. eta vs tors. theta energy: -15.314 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -129.959881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.959881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.997822 (E_RNA) where: Base-Base interactions energy: -74.530 where: short stacking energy: -28.491 Base-Backbone interact. energy: -0.835 local terms energy: -54.633139 where: bonds (distance) C4'-P energy: -12.527 bonds (distance) P-C4' energy: -10.609 flat angles C4'-P-C4' energy: -15.547 flat angles P-C4'-P energy: -8.089 tors. eta vs tors. theta energy: -7.861 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -136.489006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.489006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.289248 (E_RNA) where: Base-Base interactions energy: -69.625 where: short stacking energy: -36.234 Base-Backbone interact. energy: -0.099 local terms energy: -67.565252 where: bonds (distance) C4'-P energy: -14.764 bonds (distance) P-C4' energy: -18.805 flat angles C4'-P-C4' energy: -14.825 flat angles P-C4'-P energy: -10.287 tors. eta vs tors. theta energy: -8.884 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -113.210599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.210599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.236573 (E_RNA) where: Base-Base interactions energy: -59.971 where: short stacking energy: -26.133 Base-Backbone interact. energy: -1.138 local terms energy: -52.128001 where: bonds (distance) C4'-P energy: -13.374 bonds (distance) P-C4' energy: -16.732 flat angles C4'-P-C4' energy: -12.020 flat angles P-C4'-P energy: -4.932 tors. eta vs tors. theta energy: -5.070 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: 8 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -238.818994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.818994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.656425 (E_RNA) where: Base-Base interactions energy: -172.632 where: short stacking energy: -62.737 Base-Backbone interact. energy: -0.212 local terms energy: -67.812652 where: bonds (distance) C4'-P energy: -16.544 bonds (distance) P-C4' energy: -13.232 flat angles C4'-P-C4' energy: -14.069 flat angles P-C4'-P energy: -10.539 tors. eta vs tors. theta energy: -13.429 Dist. restrs. and SS energy: 1.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -226.212476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.212476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.574583 (E_RNA) where: Base-Base interactions energy: -157.017 where: short stacking energy: -54.725 Base-Backbone interact. energy: -0.660 local terms energy: -69.897587 where: bonds (distance) C4'-P energy: -17.240 bonds (distance) P-C4' energy: -16.808 flat angles C4'-P-C4' energy: -13.930 flat angles P-C4'-P energy: -12.563 tors. eta vs tors. theta energy: -9.357 Dist. restrs. and SS energy: 1.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -221.112007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.112007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.256724 (E_RNA) where: Base-Base interactions energy: -155.631 where: short stacking energy: -53.126 Base-Backbone interact. energy: -0.270 local terms energy: -66.356021 where: bonds (distance) C4'-P energy: -15.451 bonds (distance) P-C4' energy: -19.013 flat angles C4'-P-C4' energy: -9.052 flat angles P-C4'-P energy: -9.706 tors. eta vs tors. theta energy: -13.133 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -200.898589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.898589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.898589 (E_RNA) where: Base-Base interactions energy: -129.118 where: short stacking energy: -54.841 Base-Backbone interact. energy: -0.237 local terms energy: -71.543267 where: bonds (distance) C4'-P energy: -16.771 bonds (distance) P-C4' energy: -12.547 flat angles C4'-P-C4' energy: -17.696 flat angles P-C4'-P energy: -11.182 tors. eta vs tors. theta energy: -13.346 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: 5, replica: 1 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -205.324181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.324181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.804035 (E_RNA) where: Base-Base interactions energy: -133.778 where: short stacking energy: -54.405 Base-Backbone interact. energy: 0.237 local terms energy: -72.262832 where: bonds (distance) C4'-P energy: -16.402 bonds (distance) P-C4' energy: -17.487 flat angles C4'-P-C4' energy: -12.367 flat angles P-C4'-P energy: -12.463 tors. eta vs tors. theta energy: -13.544 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -158.714772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.714772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.799051 (E_RNA) where: Base-Base interactions energy: -106.983 where: short stacking energy: -46.077 Base-Backbone interact. energy: -0.176 local terms energy: -51.640218 where: bonds (distance) C4'-P energy: -13.450 bonds (distance) P-C4' energy: -15.212 flat angles C4'-P-C4' energy: -11.045 flat angles P-C4'-P energy: -2.721 tors. eta vs tors. theta energy: -9.213 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -142.732615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.732615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.027243 (E_RNA) where: Base-Base interactions energy: -88.792 where: short stacking energy: -35.915 Base-Backbone interact. energy: -0.074 local terms energy: -55.160925 where: bonds (distance) C4'-P energy: -13.972 bonds (distance) P-C4' energy: -15.209 flat angles C4'-P-C4' energy: -12.672 flat angles P-C4'-P energy: -8.335 tors. eta vs tors. theta energy: -4.973 Dist. restrs. and SS energy: 1.295 (S_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: 141 Temperature: 1.250000 Total energy: -149.498091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.498091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.556350 (E_RNA) where: Base-Base interactions energy: -91.193 where: short stacking energy: -50.747 Base-Backbone interact. energy: -0.298 local terms energy: -58.064888 where: bonds (distance) C4'-P energy: -7.887 bonds (distance) P-C4' energy: -16.779 flat angles C4'-P-C4' energy: -16.756 flat angles P-C4'-P energy: -6.281 tors. eta vs tors. theta energy: -10.362 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: 141 Temperature: 1.300000 Total energy: -109.355570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.355570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.404679 (E_RNA) where: Base-Base interactions energy: -65.651 where: short stacking energy: -35.578 Base-Backbone interact. energy: 0.583 local terms energy: -44.336809 where: bonds (distance) C4'-P energy: -10.424 bonds (distance) P-C4' energy: -12.891 flat angles C4'-P-C4' energy: -9.092 flat angles P-C4'-P energy: -7.511 tors. eta vs tors. theta energy: -4.419 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: 4 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -102.362652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.362652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.842636 (E_RNA) where: Base-Base interactions energy: -41.534 where: short stacking energy: -30.938 Base-Backbone interact. energy: -0.304 local terms energy: -63.004492 where: bonds (distance) C4'-P energy: -14.818 bonds (distance) P-C4' energy: -13.781 flat angles C4'-P-C4' energy: -15.483 flat angles P-C4'-P energy: -9.763 tors. eta vs tors. theta energy: -9.159 Dist. restrs. and SS energy: 2.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -229.343651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.343651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.913490 (E_RNA) where: Base-Base interactions energy: -159.957 where: short stacking energy: -54.906 Base-Backbone interact. energy: -0.249 local terms energy: -70.707528 where: bonds (distance) C4'-P energy: -11.009 bonds (distance) P-C4' energy: -18.364 flat angles C4'-P-C4' energy: -16.752 flat angles P-C4'-P energy: -9.725 tors. eta vs tors. theta energy: -14.857 Dist. restrs. and SS energy: 1.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -227.306959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.306959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.280514 (E_RNA) where: Base-Base interactions energy: -158.833 where: short stacking energy: -62.502 Base-Backbone interact. energy: -0.515 local terms energy: -68.932629 where: bonds (distance) C4'-P energy: -15.662 bonds (distance) P-C4' energy: -14.254 flat angles C4'-P-C4' energy: -16.384 flat angles P-C4'-P energy: -7.762 tors. eta vs tors. theta energy: -14.870 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -203.765781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.765781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.192813 (E_RNA) where: Base-Base interactions energy: -130.828 where: short stacking energy: -46.937 Base-Backbone interact. energy: -1.073 local terms energy: -73.291732 where: bonds (distance) C4'-P energy: -14.110 bonds (distance) P-C4' energy: -14.038 flat angles C4'-P-C4' energy: -16.844 flat angles P-C4'-P energy: -12.555 tors. eta vs tors. theta energy: -15.744 Dist. restrs. and SS energy: 1.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -214.267532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.267532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.888899 (E_RNA) where: Base-Base interactions energy: -152.781 where: short stacking energy: -52.864 Base-Backbone interact. energy: -0.314 local terms energy: -62.793273 where: bonds (distance) C4'-P energy: -16.692 bonds (distance) P-C4' energy: -14.236 flat angles C4'-P-C4' energy: -13.911 flat angles P-C4'-P energy: -5.461 tors. eta vs tors. theta energy: -12.494 Dist. restrs. and SS energy: 1.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -180.463469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.463469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.011888 (E_RNA) where: Base-Base interactions energy: -117.438 where: short stacking energy: -53.302 Base-Backbone interact. energy: -0.002 local terms energy: -63.571529 where: bonds (distance) C4'-P energy: -14.470 bonds (distance) P-C4' energy: -15.237 flat angles C4'-P-C4' energy: -14.053 flat angles P-C4'-P energy: -9.100 tors. eta vs tors. theta energy: -10.712 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -180.153420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.153420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.244281 (E_RNA) where: Base-Base interactions energy: -113.533 where: short stacking energy: -52.199 Base-Backbone interact. energy: -0.109 local terms energy: -66.602234 where: bonds (distance) C4'-P energy: -18.055 bonds (distance) P-C4' energy: -10.433 flat angles C4'-P-C4' energy: -17.166 flat angles P-C4'-P energy: -5.849 tors. eta vs tors. theta energy: -15.100 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -177.807313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.807313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.972679 (E_RNA) where: Base-Base interactions energy: -104.148 where: short stacking energy: -50.781 Base-Backbone interact. energy: -1.931 local terms energy: -73.892972 where: bonds (distance) C4'-P energy: -16.266 bonds (distance) P-C4' energy: -12.586 flat angles C4'-P-C4' energy: -15.946 flat angles P-C4'-P energy: -9.720 tors. eta vs tors. theta energy: -19.376 Dist. restrs. and SS energy: 2.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -128.933027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.933027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.955232 (E_RNA) where: Base-Base interactions energy: -74.195 where: short stacking energy: -40.275 Base-Backbone interact. energy: -0.309 local terms energy: -54.451334 where: bonds (distance) C4'-P energy: -10.811 bonds (distance) P-C4' energy: -15.959 flat angles C4'-P-C4' energy: -13.491 flat angles P-C4'-P energy: -7.290 tors. eta vs tors. theta energy: -6.901 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: 4 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -116.410924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.410924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.598179 (E_RNA) where: Base-Base interactions energy: -67.738 where: short stacking energy: -34.245 Base-Backbone interact. energy: -0.286 local terms energy: -48.574061 where: bonds (distance) C4'-P energy: -12.684 bonds (distance) P-C4' energy: -16.196 flat angles C4'-P-C4' energy: -4.044 flat angles P-C4'-P energy: -11.293 tors. eta vs tors. theta energy: -4.357 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: 10, replica: 3 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -91.765154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.765154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.134266 (E_RNA) where: Base-Base interactions energy: -44.756 where: short stacking energy: -15.665 Base-Backbone interact. energy: 0.971 local terms energy: -48.349159 where: bonds (distance) C4'-P energy: -18.212 bonds (distance) P-C4' energy: -16.146 flat angles C4'-P-C4' energy: -9.646 flat angles P-C4'-P energy: -2.654 tors. eta vs tors. theta energy: -1.691 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -238.238241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.238241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.547366 (E_RNA) where: Base-Base interactions energy: -162.480 where: short stacking energy: -61.137 Base-Backbone interact. energy: -0.297 local terms energy: -76.770276 where: bonds (distance) C4'-P energy: -15.620 bonds (distance) P-C4' energy: -16.404 flat angles C4'-P-C4' energy: -18.304 flat angles P-C4'-P energy: -11.689 tors. eta vs tors. theta energy: -14.754 Dist. restrs. and SS energy: 1.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -214.785445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.785445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.237693 (E_RNA) where: Base-Base interactions energy: -144.863 where: short stacking energy: -64.664 Base-Backbone interact. energy: -0.046 local terms energy: -71.328487 where: bonds (distance) C4'-P energy: -14.871 bonds (distance) P-C4' energy: -11.871 flat angles C4'-P-C4' energy: -14.134 flat angles P-C4'-P energy: -11.174 tors. eta vs tors. theta energy: -19.279 Dist. restrs. and SS energy: 1.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -215.387240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.387240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.764794 (E_RNA) where: Base-Base interactions energy: -139.932 where: short stacking energy: -58.557 Base-Backbone interact. energy: -0.372 local terms energy: -76.461485 where: bonds (distance) C4'-P energy: -18.352 bonds (distance) P-C4' energy: -16.604 flat angles C4'-P-C4' energy: -16.523 flat angles P-C4'-P energy: -12.699 tors. eta vs tors. theta energy: -12.283 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -224.279461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.279461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.838464 (E_RNA) where: Base-Base interactions energy: -159.986 where: short stacking energy: -66.380 Base-Backbone interact. energy: -0.539 local terms energy: -65.313700 where: bonds (distance) C4'-P energy: -5.697 bonds (distance) P-C4' energy: -16.386 flat angles C4'-P-C4' energy: -14.676 flat angles P-C4'-P energy: -10.299 tors. eta vs tors. theta energy: -18.256 Dist. restrs. and SS energy: 1.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -169.207289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.207289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.216354 (E_RNA) where: Base-Base interactions energy: -107.938 where: short stacking energy: -36.167 Base-Backbone interact. energy: -0.165 local terms energy: -61.113034 where: bonds (distance) C4'-P energy: -15.812 bonds (distance) P-C4' energy: -14.576 flat angles C4'-P-C4' energy: -12.764 flat angles P-C4'-P energy: -10.911 tors. eta vs tors. theta energy: -7.049 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: 9 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -178.789336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.789336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.393087 (E_RNA) where: Base-Base interactions energy: -114.036 where: short stacking energy: -60.114 Base-Backbone interact. energy: -0.065 local terms energy: -66.292743 where: bonds (distance) C4'-P energy: -13.844 bonds (distance) P-C4' energy: -10.639 flat angles C4'-P-C4' energy: -16.338 flat angles P-C4'-P energy: -12.016 tors. eta vs tors. theta energy: -13.455 Dist. restrs. and SS energy: 1.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -155.964600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.964600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.979903 (E_RNA) where: Base-Base interactions energy: -87.411 where: short stacking energy: -45.999 Base-Backbone interact. energy: -0.158 local terms energy: -68.410553 where: bonds (distance) C4'-P energy: -14.694 bonds (distance) P-C4' energy: -14.409 flat angles C4'-P-C4' energy: -14.239 flat angles P-C4'-P energy: -12.935 tors. eta vs tors. theta energy: -12.133 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -138.513860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.513860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.513860 (E_RNA) where: Base-Base interactions energy: -88.348 where: short stacking energy: -30.987 Base-Backbone interact. energy: -0.463 local terms energy: -49.702462 where: bonds (distance) C4'-P energy: -14.473 bonds (distance) P-C4' energy: -11.767 flat angles C4'-P-C4' energy: -12.971 flat angles P-C4'-P energy: -8.544 tors. eta vs tors. theta energy: -1.948 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: 9, replica: 5 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -145.730915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.730915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.730915 (E_RNA) where: Base-Base interactions energy: -93.017 where: short stacking energy: -39.595 Base-Backbone interact. energy: 0.552 local terms energy: -53.265924 where: bonds (distance) C4'-P energy: -13.393 bonds (distance) P-C4' energy: -14.779 flat angles C4'-P-C4' energy: -8.201 flat angles P-C4'-P energy: -6.930 tors. eta vs tors. theta energy: -9.963 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: 10, replica: 3 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -114.796322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.796322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.957945 (E_RNA) where: Base-Base interactions energy: -59.253 where: short stacking energy: -30.451 Base-Backbone interact. energy: -0.187 local terms energy: -55.518420 where: bonds (distance) C4'-P energy: -12.820 bonds (distance) P-C4' energy: -15.645 flat angles C4'-P-C4' energy: -13.503 flat angles P-C4'-P energy: -11.634 tors. eta vs tors. theta energy: -1.915 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: 1, replica: 8 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -235.702642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.702642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.854570 (E_RNA) where: Base-Base interactions energy: -160.682 where: short stacking energy: -62.697 Base-Backbone interact. energy: -0.214 local terms energy: -76.958334 where: bonds (distance) C4'-P energy: -14.719 bonds (distance) P-C4' energy: -17.267 flat angles C4'-P-C4' energy: -18.188 flat angles P-C4'-P energy: -9.299 tors. eta vs tors. theta energy: -17.486 Dist. restrs. and SS energy: 2.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -206.543455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.543455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.311286 (E_RNA) where: Base-Base interactions energy: -140.188 where: short stacking energy: -60.364 Base-Backbone interact. energy: -0.096 local terms energy: -68.027628 where: bonds (distance) C4'-P energy: -14.201 bonds (distance) P-C4' energy: -16.836 flat angles C4'-P-C4' energy: -16.129 flat angles P-C4'-P energy: -7.486 tors. eta vs tors. theta energy: -13.376 Dist. restrs. and SS energy: 1.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -220.154980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.154980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.735026 (E_RNA) where: Base-Base interactions energy: -156.425 where: short stacking energy: -57.400 Base-Backbone interact. energy: -0.266 local terms energy: -65.043801 where: bonds (distance) C4'-P energy: -9.978 bonds (distance) P-C4' energy: -17.706 flat angles C4'-P-C4' energy: -16.127 flat angles P-C4'-P energy: -10.154 tors. eta vs tors. theta energy: -11.078 Dist. restrs. and SS energy: 1.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -192.006387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.006387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.570501 (E_RNA) where: Base-Base interactions energy: -127.625 where: short stacking energy: -50.680 Base-Backbone interact. energy: -0.207 local terms energy: -65.737964 where: bonds (distance) C4'-P energy: -13.866 bonds (distance) P-C4' energy: -16.702 flat angles C4'-P-C4' energy: -14.834 flat angles P-C4'-P energy: -6.780 tors. eta vs tors. theta energy: -13.556 Dist. restrs. and SS energy: 1.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -167.904305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.904305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.930628 (E_RNA) where: Base-Base interactions energy: -105.938 where: short stacking energy: -50.058 Base-Backbone interact. energy: -0.224 local terms energy: -63.768496 where: bonds (distance) C4'-P energy: -10.360 bonds (distance) P-C4' energy: -17.157 flat angles C4'-P-C4' energy: -11.325 flat angles P-C4'-P energy: -11.950 tors. eta vs tors. theta energy: -12.976 Dist. restrs. and SS energy: 2.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -151.625873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.625873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.685448 (E_RNA) where: Base-Base interactions energy: -98.284 where: short stacking energy: -42.165 Base-Backbone interact. energy: -0.070 local terms energy: -53.331958 where: bonds (distance) C4'-P energy: -13.031 bonds (distance) P-C4' energy: -10.913 flat angles C4'-P-C4' energy: -10.478 flat angles P-C4'-P energy: -10.248 tors. eta vs tors. theta energy: -8.662 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: 1 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -144.337244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.337244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.405374 (E_RNA) where: Base-Base interactions energy: -85.379 where: short stacking energy: -33.213 Base-Backbone interact. energy: -0.125 local terms energy: -58.902308 where: bonds (distance) C4'-P energy: -13.749 bonds (distance) P-C4' energy: -15.136 flat angles C4'-P-C4' energy: -12.868 flat angles P-C4'-P energy: -9.638 tors. eta vs tors. theta energy: -7.511 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: 4 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -125.161262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.161262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.243440 (E_RNA) where: Base-Base interactions energy: -77.134 where: short stacking energy: -38.421 Base-Backbone interact. energy: -0.108 local terms energy: -48.001274 where: bonds (distance) C4'-P energy: -15.858 bonds (distance) P-C4' energy: -4.933 flat angles C4'-P-C4' energy: -12.414 flat angles P-C4'-P energy: -8.237 tors. eta vs tors. theta energy: -6.560 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -125.834139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.834139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.936526 (E_RNA) where: Base-Base interactions energy: -69.495 where: short stacking energy: -28.760 Base-Backbone interact. energy: -0.321 local terms energy: -56.120630 where: bonds (distance) C4'-P energy: -13.869 bonds (distance) P-C4' energy: -13.729 flat angles C4'-P-C4' energy: -17.934 flat angles P-C4'-P energy: -9.807 tors. eta vs tors. theta energy: -0.781 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -134.163780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.163780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.212766 (E_RNA) where: Base-Base interactions energy: -76.521 where: short stacking energy: -39.856 Base-Backbone interact. energy: -0.030 local terms energy: -57.661400 where: bonds (distance) C4'-P energy: -7.896 bonds (distance) P-C4' energy: -14.485 flat angles C4'-P-C4' energy: -15.621 flat angles P-C4'-P energy: -13.353 tors. eta vs tors. theta energy: -6.307 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -233.743152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.743152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.228487 (E_RNA) where: Base-Base interactions energy: -156.992 where: short stacking energy: -65.687 Base-Backbone interact. energy: 0.148 local terms energy: -79.385170 where: bonds (distance) C4'-P energy: -18.146 bonds (distance) P-C4' energy: -16.131 flat angles C4'-P-C4' energy: -19.115 flat angles P-C4'-P energy: -8.499 tors. eta vs tors. theta energy: -17.494 Dist. restrs. and SS energy: 2.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -228.691324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.691324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.254532 (E_RNA) where: Base-Base interactions energy: -155.511 where: short stacking energy: -60.516 Base-Backbone interact. energy: -0.272 local terms energy: -74.471985 where: bonds (distance) C4'-P energy: -11.817 bonds (distance) P-C4' energy: -18.115 flat angles C4'-P-C4' energy: -17.896 flat angles P-C4'-P energy: -8.504 tors. eta vs tors. theta energy: -18.140 Dist. restrs. and SS energy: 1.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -188.347988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.347988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.855344 (E_RNA) where: Base-Base interactions energy: -117.863 where: short stacking energy: -54.752 Base-Backbone interact. energy: -0.158 local terms energy: -71.835164 where: bonds (distance) C4'-P energy: -14.872 bonds (distance) P-C4' energy: -15.173 flat angles C4'-P-C4' energy: -17.964 flat angles P-C4'-P energy: -11.756 tors. eta vs tors. theta energy: -12.070 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: 4, replica: 10 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -215.317428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.317428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.538072 (E_RNA) where: Base-Base interactions energy: -140.156 where: short stacking energy: -54.524 Base-Backbone interact. energy: -0.278 local terms energy: -76.103776 where: bonds (distance) C4'-P energy: -15.012 bonds (distance) P-C4' energy: -18.183 flat angles C4'-P-C4' energy: -17.219 flat angles P-C4'-P energy: -10.075 tors. eta vs tors. theta energy: -15.614 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -172.585820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.585820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.636575 (E_RNA) where: Base-Base interactions energy: -100.899 where: short stacking energy: -58.073 Base-Backbone interact. energy: -0.002 local terms energy: -71.735895 where: bonds (distance) C4'-P energy: -16.377 bonds (distance) P-C4' energy: -12.299 flat angles C4'-P-C4' energy: -13.894 flat angles P-C4'-P energy: -14.070 tors. eta vs tors. theta energy: -15.097 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: 7 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -155.414328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.414328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.487749 (E_RNA) where: Base-Base interactions energy: -101.729 where: short stacking energy: -35.376 Base-Backbone interact. energy: -0.456 local terms energy: -53.302833 where: bonds (distance) C4'-P energy: -7.749 bonds (distance) P-C4' energy: -19.106 flat angles C4'-P-C4' energy: -12.324 flat angles P-C4'-P energy: -8.769 tors. eta vs tors. theta energy: -5.354 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: 1 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -140.868731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.868731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.873312 (E_RNA) where: Base-Base interactions energy: -79.328 where: short stacking energy: -33.229 Base-Backbone interact. energy: 0.213 local terms energy: -61.757645 where: bonds (distance) C4'-P energy: -12.105 bonds (distance) P-C4' energy: -15.692 flat angles C4'-P-C4' energy: -14.624 flat angles P-C4'-P energy: -9.938 tors. eta vs tors. theta energy: -9.399 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: 3 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -150.346805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.346805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.421804 (E_RNA) where: Base-Base interactions energy: -92.587 where: short stacking energy: -42.325 Base-Backbone interact. energy: -0.276 local terms energy: -57.558564 where: bonds (distance) C4'-P energy: -10.060 bonds (distance) P-C4' energy: -13.014 flat angles C4'-P-C4' energy: -14.673 flat angles P-C4'-P energy: -7.655 tors. eta vs tors. theta energy: -12.156 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: 4 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -140.296338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.296338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.412244 (E_RNA) where: Base-Base interactions energy: -89.536 where: short stacking energy: -37.243 Base-Backbone interact. energy: -0.256 local terms energy: -50.620267 where: bonds (distance) C4'-P energy: -5.620 bonds (distance) P-C4' energy: -13.134 flat angles C4'-P-C4' energy: -12.073 flat angles P-C4'-P energy: -9.148 tors. eta vs tors. theta energy: -10.645 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: 5 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -131.629048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.629048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.745291 (E_RNA) where: Base-Base interactions energy: -77.462 where: short stacking energy: -36.459 Base-Backbone interact. energy: -0.292 local terms energy: -53.991504 where: bonds (distance) C4'-P energy: -14.668 bonds (distance) P-C4' energy: -14.371 flat angles C4'-P-C4' energy: -13.515 flat angles P-C4'-P energy: -8.042 tors. eta vs tors. theta energy: -3.396 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: 8 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -242.270335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.270335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.162963 (E_RNA) where: Base-Base interactions energy: -171.084 where: short stacking energy: -61.111 Base-Backbone interact. energy: -0.350 local terms energy: -72.728912 where: bonds (distance) C4'-P energy: -15.381 bonds (distance) P-C4' energy: -14.990 flat angles C4'-P-C4' energy: -14.920 flat angles P-C4'-P energy: -10.432 tors. eta vs tors. theta energy: -17.007 Dist. restrs. and SS energy: 1.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -231.127749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.127749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.244419 (E_RNA) where: Base-Base interactions energy: -160.136 where: short stacking energy: -62.304 Base-Backbone interact. energy: -0.450 local terms energy: -72.657822 where: bonds (distance) C4'-P energy: -16.456 bonds (distance) P-C4' energy: -16.823 flat angles C4'-P-C4' energy: -13.964 flat angles P-C4'-P energy: -10.715 tors. eta vs tors. theta energy: -14.700 Dist. restrs. and SS energy: 2.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -218.198322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.198322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.080159 (E_RNA) where: Base-Base interactions energy: -153.031 where: short stacking energy: -62.132 Base-Backbone interact. energy: -0.318 local terms energy: -66.730750 where: bonds (distance) C4'-P energy: -12.397 bonds (distance) P-C4' energy: -15.145 flat angles C4'-P-C4' energy: -14.463 flat angles P-C4'-P energy: -9.411 tors. eta vs tors. theta energy: -15.315 Dist. restrs. and SS energy: 1.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -196.403650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.403650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.544189 (E_RNA) where: Base-Base interactions energy: -127.597 where: short stacking energy: -61.513 Base-Backbone interact. energy: 0.741 local terms energy: -69.688292 where: bonds (distance) C4'-P energy: -12.090 bonds (distance) P-C4' energy: -14.344 flat angles C4'-P-C4' energy: -17.675 flat angles P-C4'-P energy: -9.480 tors. eta vs tors. theta energy: -16.101 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: 7 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -182.751989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.751989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.825762 (E_RNA) where: Base-Base interactions energy: -113.733 where: short stacking energy: -47.648 Base-Backbone interact. energy: -0.494 local terms energy: -68.597893 where: bonds (distance) C4'-P energy: -16.622 bonds (distance) P-C4' energy: -18.312 flat angles C4'-P-C4' energy: -14.062 flat angles P-C4'-P energy: -11.844 tors. eta vs tors. theta energy: -7.758 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: 9 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -169.032204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.032204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.087644 (E_RNA) where: Base-Base interactions energy: -103.571 where: short stacking energy: -45.214 Base-Backbone interact. energy: -0.299 local terms energy: -65.217674 where: bonds (distance) C4'-P energy: -14.151 bonds (distance) P-C4' energy: -16.210 flat angles C4'-P-C4' energy: -17.862 flat angles P-C4'-P energy: -5.552 tors. eta vs tors. theta energy: -11.444 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: 3 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -149.476068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.476068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.632971 (E_RNA) where: Base-Base interactions energy: -85.783 where: short stacking energy: -48.287 Base-Backbone interact. energy: -0.011 local terms energy: -64.838562 where: bonds (distance) C4'-P energy: -14.896 bonds (distance) P-C4' energy: -12.950 flat angles C4'-P-C4' energy: -15.190 flat angles P-C4'-P energy: -6.927 tors. eta vs tors. theta energy: -14.876 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -135.785431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.785431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.785431 (E_RNA) where: Base-Base interactions energy: -79.619 where: short stacking energy: -28.450 Base-Backbone interact. energy: 0.088 local terms energy: -56.255226 where: bonds (distance) C4'-P energy: -18.411 bonds (distance) P-C4' energy: -13.564 flat angles C4'-P-C4' energy: -10.387 flat angles P-C4'-P energy: -6.076 tors. eta vs tors. theta energy: -7.819 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: 9, replica: 5 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -169.082177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.082177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.283808 (E_RNA) where: Base-Base interactions energy: -100.218 where: short stacking energy: -44.654 Base-Backbone interact. energy: 0.079 local terms energy: -69.144564 where: bonds (distance) C4'-P energy: -13.908 bonds (distance) P-C4' energy: -17.526 flat angles C4'-P-C4' energy: -15.439 flat angles P-C4'-P energy: -11.476 tors. eta vs tors. theta energy: -10.796 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: 10, replica: 4 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -122.700382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.700382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.408954 (E_RNA) where: Base-Base interactions energy: -76.572 where: short stacking energy: -37.933 Base-Backbone interact. energy: 1.107 local terms energy: -49.943412 where: bonds (distance) C4'-P energy: -14.159 bonds (distance) P-C4' energy: -12.934 flat angles C4'-P-C4' energy: -14.272 flat angles P-C4'-P energy: -5.435 tors. eta vs tors. theta energy: -3.145 Dist. restrs. and SS energy: 2.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -240.629051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.629051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.701498 (E_RNA) where: Base-Base interactions energy: -165.350 where: short stacking energy: -62.262 Base-Backbone interact. energy: -0.268 local terms energy: -76.082764 where: bonds (distance) C4'-P energy: -17.203 bonds (distance) P-C4' energy: -16.818 flat angles C4'-P-C4' energy: -15.340 flat angles P-C4'-P energy: -9.126 tors. eta vs tors. theta energy: -17.595 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -226.758399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.758399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.367302 (E_RNA) where: Base-Base interactions energy: -155.828 where: short stacking energy: -63.570 Base-Backbone interact. energy: 0.748 local terms energy: -73.286896 where: bonds (distance) C4'-P energy: -14.110 bonds (distance) P-C4' energy: -16.399 flat angles C4'-P-C4' energy: -17.180 flat angles P-C4'-P energy: -9.579 tors. eta vs tors. theta energy: -16.019 Dist. restrs. and SS energy: 1.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -220.928777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.928777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.282710 (E_RNA) where: Base-Base interactions energy: -156.931 where: short stacking energy: -59.086 Base-Backbone interact. energy: -1.087 local terms energy: -64.264700 where: bonds (distance) C4'-P energy: -12.391 bonds (distance) P-C4' energy: -16.499 flat angles C4'-P-C4' energy: -13.650 flat angles P-C4'-P energy: -5.568 tors. eta vs tors. theta energy: -16.157 Dist. restrs. and SS energy: 1.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -192.060818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.060818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.376697 (E_RNA) where: Base-Base interactions energy: -129.479 where: short stacking energy: -60.572 Base-Backbone interact. energy: -0.291 local terms energy: -62.606265 where: bonds (distance) C4'-P energy: -7.380 bonds (distance) P-C4' energy: -12.274 flat angles C4'-P-C4' energy: -13.784 flat angles P-C4'-P energy: -10.724 tors. eta vs tors. theta energy: -18.444 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: 5, replica: 7 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -182.510686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.510686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.510686 (E_RNA) where: Base-Base interactions energy: -120.342 where: short stacking energy: -46.722 Base-Backbone interact. energy: -1.069 local terms energy: -61.100177 where: bonds (distance) C4'-P energy: -17.720 bonds (distance) P-C4' energy: -13.836 flat angles C4'-P-C4' energy: -13.787 flat angles P-C4'-P energy: -6.499 tors. eta vs tors. theta energy: -9.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -156.444118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.444118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.656268 (E_RNA) where: Base-Base interactions energy: -95.702 where: short stacking energy: -49.405 Base-Backbone interact. energy: -0.204 local terms energy: -60.750736 where: bonds (distance) C4'-P energy: -14.300 bonds (distance) P-C4' energy: -15.371 flat angles C4'-P-C4' energy: -14.551 flat angles P-C4'-P energy: -5.820 tors. eta vs tors. theta energy: -10.708 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: 9 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -143.010271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.010271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.010271 (E_RNA) where: Base-Base interactions energy: -92.118 where: short stacking energy: -48.000 Base-Backbone interact. energy: -0.054 local terms energy: -50.837846 where: bonds (distance) C4'-P energy: -8.227 bonds (distance) P-C4' energy: -10.568 flat angles C4'-P-C4' energy: -15.407 flat angles P-C4'-P energy: -5.074 tors. eta vs tors. theta energy: -11.562 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: 8, replica: 5 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -141.405779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.405779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.452332 (E_RNA) where: Base-Base interactions energy: -82.828 where: short stacking energy: -32.786 Base-Backbone interact. energy: -0.009 local terms energy: -58.614923 where: bonds (distance) C4'-P energy: -15.679 bonds (distance) P-C4' energy: -15.920 flat angles C4'-P-C4' energy: -11.805 flat angles P-C4'-P energy: -7.794 tors. eta vs tors. theta energy: -7.417 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: 1 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -132.028196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.028196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.028196 (E_RNA) where: Base-Base interactions energy: -76.063 where: short stacking energy: -47.259 Base-Backbone interact. energy: 0.335 local terms energy: -56.300891 where: bonds (distance) C4'-P energy: -10.256 bonds (distance) P-C4' energy: -11.430 flat angles C4'-P-C4' energy: -16.673 flat angles P-C4'-P energy: -9.148 tors. eta vs tors. theta energy: -8.794 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: 10, replica: 4 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -141.872782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.872782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.913042 (E_RNA) where: Base-Base interactions energy: -88.673 where: short stacking energy: -40.782 Base-Backbone interact. energy: 0.581 local terms energy: -53.820515 where: bonds (distance) C4'-P energy: -11.568 bonds (distance) P-C4' energy: -14.761 flat angles C4'-P-C4' energy: -7.533 flat angles P-C4'-P energy: -9.543 tors. eta vs tors. theta energy: -10.415 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: 10 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -231.125011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.125011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.111801 (E_RNA) where: Base-Base interactions energy: -158.323 where: short stacking energy: -63.691 Base-Backbone interact. energy: -0.242 local terms energy: -74.546721 where: bonds (distance) C4'-P energy: -14.503 bonds (distance) P-C4' energy: -18.178 flat angles C4'-P-C4' energy: -16.160 flat angles P-C4'-P energy: -12.435 tors. eta vs tors. theta energy: -13.271 Dist. restrs. and SS energy: 1.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -234.437984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.437984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.305564 (E_RNA) where: Base-Base interactions energy: -158.639 where: short stacking energy: -60.975 Base-Backbone interact. energy: -0.238 local terms energy: -76.428410 where: bonds (distance) C4'-P energy: -17.223 bonds (distance) P-C4' energy: -15.903 flat angles C4'-P-C4' energy: -17.302 flat angles P-C4'-P energy: -10.998 tors. eta vs tors. theta energy: -15.002 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: 3, replica: 2 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -225.820341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.820341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.063917 (E_RNA) where: Base-Base interactions energy: -155.448 where: short stacking energy: -66.919 Base-Backbone interact. energy: -0.357 local terms energy: -71.258823 where: bonds (distance) C4'-P energy: -10.628 bonds (distance) P-C4' energy: -17.650 flat angles C4'-P-C4' energy: -13.738 flat angles P-C4'-P energy: -12.192 tors. eta vs tors. theta energy: -17.050 Dist. restrs. and SS energy: 1.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -190.888681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.888681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.962391 (E_RNA) where: Base-Base interactions energy: -123.546 where: short stacking energy: -62.417 Base-Backbone interact. energy: 1.741 local terms energy: -69.157909 where: bonds (distance) C4'-P energy: -15.414 bonds (distance) P-C4' energy: -13.984 flat angles C4'-P-C4' energy: -13.271 flat angles P-C4'-P energy: -8.164 tors. eta vs tors. theta energy: -18.325 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -158.701991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.701991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.947866 (E_RNA) where: Base-Base interactions energy: -96.894 where: short stacking energy: -37.017 Base-Backbone interact. energy: -0.109 local terms energy: -61.944534 where: bonds (distance) C4'-P energy: -16.150 bonds (distance) P-C4' energy: -18.066 flat angles C4'-P-C4' energy: -12.627 flat angles P-C4'-P energy: -9.845 tors. eta vs tors. theta energy: -5.257 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: 6, replica: 7 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -178.830242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.830242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.065362 (E_RNA) where: Base-Base interactions energy: -119.152 where: short stacking energy: -40.432 Base-Backbone interact. energy: -0.127 local terms energy: -59.786315 where: bonds (distance) C4'-P energy: -13.794 bonds (distance) P-C4' energy: -12.830 flat angles C4'-P-C4' energy: -14.583 flat angles P-C4'-P energy: -10.935 tors. eta vs tors. theta energy: -7.645 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: 7, replica: 5 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -153.624760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.624760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.483471 (E_RNA) where: Base-Base interactions energy: -91.661 where: short stacking energy: -49.821 Base-Backbone interact. energy: -0.443 local terms energy: -63.379439 where: bonds (distance) C4'-P energy: -13.220 bonds (distance) P-C4' energy: -18.774 flat angles C4'-P-C4' energy: -9.498 flat angles P-C4'-P energy: -9.503 tors. eta vs tors. theta energy: -12.384 Dist. restrs. and SS energy: 1.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -130.021759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.021759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.428928 (E_RNA) where: Base-Base interactions energy: -79.191 where: short stacking energy: -40.312 Base-Backbone interact. energy: -0.172 local terms energy: -54.065835 where: bonds (distance) C4'-P energy: -11.063 bonds (distance) P-C4' energy: -17.036 flat angles C4'-P-C4' energy: -12.304 flat angles P-C4'-P energy: -8.722 tors. eta vs tors. theta energy: -4.940 Dist. restrs. and SS energy: 3.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -119.018458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.018458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.590694 (E_RNA) where: Base-Base interactions energy: -69.386 where: short stacking energy: -33.576 Base-Backbone interact. energy: -0.391 local terms energy: -49.813599 where: bonds (distance) C4'-P energy: -9.092 bonds (distance) P-C4' energy: -17.407 flat angles C4'-P-C4' energy: -13.207 flat angles P-C4'-P energy: -8.743 tors. eta vs tors. theta energy: -1.365 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: 10, replica: 1 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -111.819788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.819788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.819788 (E_RNA) where: Base-Base interactions energy: -63.184 where: short stacking energy: -34.336 Base-Backbone interact. energy: 1.113 local terms energy: -49.749730 where: bonds (distance) C4'-P energy: -14.279 bonds (distance) P-C4' energy: -13.367 flat angles C4'-P-C4' energy: -13.120 flat angles P-C4'-P energy: -4.616 tors. eta vs tors. theta energy: -4.368 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: 1, replica: 10 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -236.878918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.878918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.715169 (E_RNA) where: Base-Base interactions energy: -163.812 where: short stacking energy: -60.646 Base-Backbone interact. energy: -0.061 local terms energy: -74.842581 where: bonds (distance) C4'-P energy: -13.860 bonds (distance) P-C4' energy: -15.534 flat angles C4'-P-C4' energy: -17.988 flat angles P-C4'-P energy: -11.218 tors. eta vs tors. theta energy: -16.242 Dist. restrs. and SS energy: 1.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -236.732224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.732224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.071083 (E_RNA) where: Base-Base interactions energy: -161.087 where: short stacking energy: -64.605 Base-Backbone interact. energy: -0.277 local terms energy: -76.707241 where: bonds (distance) C4'-P energy: -16.363 bonds (distance) P-C4' energy: -17.632 flat angles C4'-P-C4' energy: -18.820 flat angles P-C4'-P energy: -8.066 tors. eta vs tors. theta energy: -15.827 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -227.778993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.778993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.135782 (E_RNA) where: Base-Base interactions energy: -161.979 where: short stacking energy: -64.333 Base-Backbone interact. energy: -0.307 local terms energy: -66.849341 where: bonds (distance) C4'-P energy: -12.069 bonds (distance) P-C4' energy: -18.005 flat angles C4'-P-C4' energy: -10.226 flat angles P-C4'-P energy: -12.850 tors. eta vs tors. theta energy: -13.698 Dist. restrs. and SS energy: 1.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -193.371979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.371979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.371979 (E_RNA) where: Base-Base interactions energy: -130.069 where: short stacking energy: -55.690 Base-Backbone interact. energy: -0.745 local terms energy: -62.557706 where: bonds (distance) C4'-P energy: -10.851 bonds (distance) P-C4' energy: -15.313 flat angles C4'-P-C4' energy: -12.437 flat angles P-C4'-P energy: -11.039 tors. eta vs tors. theta energy: -12.917 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: 3 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -180.112219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.112219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.170607 (E_RNA) where: Base-Base interactions energy: -105.848 where: short stacking energy: -55.123 Base-Backbone interact. energy: -0.282 local terms energy: -74.040074 where: bonds (distance) C4'-P energy: -17.844 bonds (distance) P-C4' energy: -16.314 flat angles C4'-P-C4' energy: -14.067 flat angles P-C4'-P energy: -13.565 tors. eta vs tors. theta energy: -12.250 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: 7 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -185.824661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.824661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.824661 (E_RNA) where: Base-Base interactions energy: -126.374 where: short stacking energy: -48.111 Base-Backbone interact. energy: -0.360 local terms energy: -59.090757 where: bonds (distance) C4'-P energy: -13.017 bonds (distance) P-C4' energy: -16.854 flat angles C4'-P-C4' energy: -10.251 flat angles P-C4'-P energy: -10.908 tors. eta vs tors. theta energy: -8.060 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: 7, replica: 5 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -158.358208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.358208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.485928 (E_RNA) where: Base-Base interactions energy: -91.433 where: short stacking energy: -53.516 Base-Backbone interact. energy: 0.193 local terms energy: -67.245847 where: bonds (distance) C4'-P energy: -12.888 bonds (distance) P-C4' energy: -15.910 flat angles C4'-P-C4' energy: -13.305 flat angles P-C4'-P energy: -9.479 tors. eta vs tors. theta energy: -15.664 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: 8, replica: 4 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -135.271655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.271655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.325053 (E_RNA) where: Base-Base interactions energy: -83.677 where: short stacking energy: -36.622 Base-Backbone interact. energy: -0.327 local terms energy: -51.320938 where: bonds (distance) C4'-P energy: -10.488 bonds (distance) P-C4' energy: -14.191 flat angles C4'-P-C4' energy: -10.891 flat angles P-C4'-P energy: -11.699 tors. eta vs tors. theta energy: -4.053 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -140.714704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.714704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.714704 (E_RNA) where: Base-Base interactions energy: -85.409 where: short stacking energy: -36.155 Base-Backbone interact. energy: -0.318 local terms energy: -54.987477 where: bonds (distance) C4'-P energy: -16.567 bonds (distance) P-C4' energy: -11.841 flat angles C4'-P-C4' energy: -12.971 flat angles P-C4'-P energy: -9.852 tors. eta vs tors. theta energy: -3.755 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -114.277573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.277573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.127854 (E_RNA) where: Base-Base interactions energy: -71.131 where: short stacking energy: -34.251 Base-Backbone interact. energy: 0.410 local terms energy: -45.407034 where: bonds (distance) C4'-P energy: -7.159 bonds (distance) P-C4' energy: -14.444 flat angles C4'-P-C4' energy: -12.861 flat angles P-C4'-P energy: -9.666 tors. eta vs tors. theta energy: -1.278 Dist. restrs. and SS energy: 1.850 (S_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: 150 Temperature: 0.900000 Total energy: -235.926976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.926976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.773606 (E_RNA) where: Base-Base interactions energy: -165.323 where: short stacking energy: -67.707 Base-Backbone interact. energy: -0.568 local terms energy: -71.883132 where: bonds (distance) C4'-P energy: -14.604 bonds (distance) P-C4' energy: -18.601 flat angles C4'-P-C4' energy: -12.551 flat angles P-C4'-P energy: -8.295 tors. eta vs tors. theta energy: -17.833 Dist. restrs. and SS energy: 1.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -235.337949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.337949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.835162 (E_RNA) where: Base-Base interactions energy: -170.726 where: short stacking energy: -69.617 Base-Backbone interact. energy: -0.566 local terms energy: -65.543557 where: bonds (distance) C4'-P energy: -14.715 bonds (distance) P-C4' energy: -14.334 flat angles C4'-P-C4' energy: -14.634 flat angles P-C4'-P energy: -4.845 tors. eta vs tors. theta energy: -17.015 Dist. restrs. and SS energy: 1.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -221.137333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.137333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.671763 (E_RNA) where: Base-Base interactions energy: -151.455 where: short stacking energy: -62.093 Base-Backbone interact. energy: -0.282 local terms energy: -70.934229 where: bonds (distance) C4'-P energy: -12.805 bonds (distance) P-C4' energy: -15.923 flat angles C4'-P-C4' energy: -14.934 flat angles P-C4'-P energy: -12.190 tors. eta vs tors. theta energy: -15.081 Dist. restrs. and SS energy: 1.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -187.741913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.741913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.741913 (E_RNA) where: Base-Base interactions energy: -128.951 where: short stacking energy: -55.215 Base-Backbone interact. energy: 0.484 local terms energy: -59.275428 where: bonds (distance) C4'-P energy: -12.624 bonds (distance) P-C4' energy: -11.332 flat angles C4'-P-C4' energy: -13.491 flat angles P-C4'-P energy: -6.575 tors. eta vs tors. theta energy: -15.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -166.537262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.537262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.394299 (E_RNA) where: Base-Base interactions energy: -109.149 where: short stacking energy: -30.165 Base-Backbone interact. energy: -0.053 local terms energy: -58.191842 where: bonds (distance) C4'-P energy: -10.325 bonds (distance) P-C4' energy: -19.342 flat angles C4'-P-C4' energy: -13.634 flat angles P-C4'-P energy: -11.471 tors. eta vs tors. theta energy: -3.420 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -183.781770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.781770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.960387 (E_RNA) where: Base-Base interactions energy: -115.431 where: short stacking energy: -51.583 Base-Backbone interact. energy: -0.430 local terms energy: -68.098952 where: bonds (distance) C4'-P energy: -16.101 bonds (distance) P-C4' energy: -10.788 flat angles C4'-P-C4' energy: -14.230 flat angles P-C4'-P energy: -10.125 tors. eta vs tors. theta energy: -16.856 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: 7, replica: 4 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -164.165786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.165786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.170303 (E_RNA) where: Base-Base interactions energy: -99.470 where: short stacking energy: -50.598 Base-Backbone interact. energy: -0.136 local terms energy: -64.564310 where: bonds (distance) C4'-P energy: -15.865 bonds (distance) P-C4' energy: -12.978 flat angles C4'-P-C4' energy: -18.119 flat angles P-C4'-P energy: -6.564 tors. eta vs tors. theta energy: -11.038 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -147.247874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.247874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.274723 (E_RNA) where: Base-Base interactions energy: -95.979 where: short stacking energy: -47.129 Base-Backbone interact. energy: -0.141 local terms energy: -51.154166 where: bonds (distance) C4'-P energy: -12.205 bonds (distance) P-C4' energy: -9.989 flat angles C4'-P-C4' energy: -10.415 flat angles P-C4'-P energy: -6.793 tors. eta vs tors. theta energy: -11.752 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: 1 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -134.606178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.606178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.278623 (E_RNA) where: Base-Base interactions energy: -79.276 where: short stacking energy: -39.694 Base-Backbone interact. energy: -0.477 local terms energy: -55.525407 where: bonds (distance) C4'-P energy: -12.741 bonds (distance) P-C4' energy: -12.415 flat angles C4'-P-C4' energy: -13.389 flat angles P-C4'-P energy: -8.657 tors. eta vs tors. theta energy: -8.324 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -148.968289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.968289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.060836 (E_RNA) where: Base-Base interactions energy: -90.486 where: short stacking energy: -40.299 Base-Backbone interact. energy: -1.006 local terms energy: -57.569384 where: bonds (distance) C4'-P energy: -13.708 bonds (distance) P-C4' energy: -16.640 flat angles C4'-P-C4' energy: -12.601 flat angles P-C4'-P energy: -2.069 tors. eta vs tors. theta energy: -12.551 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -237.352953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.352953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.679850 (E_RNA) where: Base-Base interactions energy: -164.936 where: short stacking energy: -60.444 Base-Backbone interact. energy: -0.213 local terms energy: -73.530819 where: bonds (distance) C4'-P energy: -16.058 bonds (distance) P-C4' energy: -14.790 flat angles C4'-P-C4' energy: -18.307 flat angles P-C4'-P energy: -10.013 tors. eta vs tors. theta energy: -14.363 Dist. restrs. and SS energy: 1.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -232.674154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.674154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.308848 (E_RNA) where: Base-Base interactions energy: -165.562 where: short stacking energy: -62.935 Base-Backbone interact. energy: -0.222 local terms energy: -68.524280 where: bonds (distance) C4'-P energy: -15.626 bonds (distance) P-C4' energy: -14.759 flat angles C4'-P-C4' energy: -13.881 flat angles P-C4'-P energy: -8.837 tors. eta vs tors. theta energy: -15.422 Dist. restrs. and SS energy: 1.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -221.531834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.531834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.364625 (E_RNA) where: Base-Base interactions energy: -152.483 where: short stacking energy: -62.483 Base-Backbone interact. energy: 0.122 local terms energy: -70.004504 where: bonds (distance) C4'-P energy: -16.600 bonds (distance) P-C4' energy: -13.645 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -8.893 tors. eta vs tors. theta energy: -14.714 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -200.657414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.657414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.690861 (E_RNA) where: Base-Base interactions energy: -137.891 where: short stacking energy: -62.830 Base-Backbone interact. energy: -1.177 local terms energy: -61.623229 where: bonds (distance) C4'-P energy: -15.967 bonds (distance) P-C4' energy: -11.731 flat angles C4'-P-C4' energy: -13.575 flat angles P-C4'-P energy: -4.839 tors. eta vs tors. theta energy: -15.512 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: 7 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -177.382785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.382785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.428086 (E_RNA) where: Base-Base interactions energy: -116.924 where: short stacking energy: -33.906 Base-Backbone interact. energy: -0.015 local terms energy: -60.489469 where: bonds (distance) C4'-P energy: -14.942 bonds (distance) P-C4' energy: -14.514 flat angles C4'-P-C4' energy: -11.305 flat angles P-C4'-P energy: -12.670 tors. eta vs tors. theta energy: -7.059 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: 4 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -148.968264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.968264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.987200 (E_RNA) where: Base-Base interactions energy: -96.466 where: short stacking energy: -50.998 Base-Backbone interact. energy: 2.687 local terms energy: -55.208072 where: bonds (distance) C4'-P energy: -15.849 bonds (distance) P-C4' energy: -14.290 flat angles C4'-P-C4' energy: -12.987 flat angles P-C4'-P energy: -5.013 tors. eta vs tors. theta energy: -7.069 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -154.665116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.665116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.309802 (E_RNA) where: Base-Base interactions energy: -98.583 where: short stacking energy: -43.804 Base-Backbone interact. energy: -0.175 local terms energy: -56.550857 where: bonds (distance) C4'-P energy: -13.833 bonds (distance) P-C4' energy: -11.150 flat angles C4'-P-C4' energy: -16.490 flat angles P-C4'-P energy: -5.339 tors. eta vs tors. theta energy: -9.740 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -129.729530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.729530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.792095 (E_RNA) where: Base-Base interactions energy: -74.086 where: short stacking energy: -34.539 Base-Backbone interact. energy: -0.440 local terms energy: -55.266835 where: bonds (distance) C4'-P energy: -12.375 bonds (distance) P-C4' energy: -13.637 flat angles C4'-P-C4' energy: -8.773 flat angles P-C4'-P energy: -12.992 tors. eta vs tors. theta energy: -7.489 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: 5 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -151.705158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.705158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.770910 (E_RNA) where: Base-Base interactions energy: -98.714 where: short stacking energy: -37.082 Base-Backbone interact. energy: -0.090 local terms energy: -52.966982 where: bonds (distance) C4'-P energy: -13.547 bonds (distance) P-C4' energy: -15.490 flat angles C4'-P-C4' energy: -13.584 flat angles P-C4'-P energy: -3.229 tors. eta vs tors. theta energy: -7.117 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -131.049586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.049586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.049586 (E_RNA) where: Base-Base interactions energy: -74.985 where: short stacking energy: -42.297 Base-Backbone interact. energy: -0.651 local terms energy: -55.413840 where: bonds (distance) C4'-P energy: -5.796 bonds (distance) P-C4' energy: -14.936 flat angles C4'-P-C4' energy: -14.407 flat angles P-C4'-P energy: -8.113 tors. eta vs tors. theta energy: -12.163 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -246.910707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.910707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.684674 (E_RNA) where: Base-Base interactions energy: -171.336 where: short stacking energy: -66.071 Base-Backbone interact. energy: -0.240 local terms energy: -77.108690 where: bonds (distance) C4'-P energy: -15.348 bonds (distance) P-C4' energy: -17.227 flat angles C4'-P-C4' energy: -17.657 flat angles P-C4'-P energy: -10.989 tors. eta vs tors. theta energy: -15.888 Dist. restrs. and SS energy: 1.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -235.600255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.600255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.860386 (E_RNA) where: Base-Base interactions energy: -169.136 where: short stacking energy: -64.349 Base-Backbone interact. energy: 0.104 local terms energy: -67.828326 where: bonds (distance) C4'-P energy: -17.285 bonds (distance) P-C4' energy: -15.498 flat angles C4'-P-C4' energy: -10.713 flat angles P-C4'-P energy: -8.103 tors. eta vs tors. theta energy: -16.230 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -211.406200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.406200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.567840 (E_RNA) where: Base-Base interactions energy: -138.879 where: short stacking energy: -59.295 Base-Backbone interact. energy: -0.163 local terms energy: -72.525414 where: bonds (distance) C4'-P energy: -18.070 bonds (distance) P-C4' energy: -17.330 flat angles C4'-P-C4' energy: -14.171 flat angles P-C4'-P energy: -12.274 tors. eta vs tors. theta energy: -10.681 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: 4, replica: 6 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -190.495377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.495377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.559631 (E_RNA) where: Base-Base interactions energy: -122.566 where: short stacking energy: -51.172 Base-Backbone interact. energy: -0.631 local terms energy: -68.363224 where: bonds (distance) C4'-P energy: -10.464 bonds (distance) P-C4' energy: -16.956 flat angles C4'-P-C4' energy: -14.908 flat angles P-C4'-P energy: -12.166 tors. eta vs tors. theta energy: -13.869 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -187.387237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.387237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.391725 (E_RNA) where: Base-Base interactions energy: -132.693 where: short stacking energy: -46.298 Base-Backbone interact. energy: -0.455 local terms energy: -54.243522 where: bonds (distance) C4'-P energy: -12.474 bonds (distance) P-C4' energy: -12.923 flat angles C4'-P-C4' energy: -12.604 flat angles P-C4'-P energy: -6.219 tors. eta vs tors. theta energy: -10.023 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: 4 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -154.876162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.876162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.926910 (E_RNA) where: Base-Base interactions energy: -97.236 where: short stacking energy: -46.762 Base-Backbone interact. energy: -0.033 local terms energy: -57.658735 where: bonds (distance) C4'-P energy: -11.005 bonds (distance) P-C4' energy: -13.053 flat angles C4'-P-C4' energy: -11.840 flat angles P-C4'-P energy: -13.175 tors. eta vs tors. theta energy: -8.585 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -127.911533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.911533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.016939 (E_RNA) where: Base-Base interactions energy: -74.199 where: short stacking energy: -33.566 Base-Backbone interact. energy: -0.111 local terms energy: -53.706451 where: bonds (distance) C4'-P energy: -10.250 bonds (distance) P-C4' energy: -15.523 flat angles C4'-P-C4' energy: -13.591 flat angles P-C4'-P energy: -7.569 tors. eta vs tors. theta energy: -6.773 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: 3 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -148.325288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.325288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.325288 (E_RNA) where: Base-Base interactions energy: -90.800 where: short stacking energy: -42.348 Base-Backbone interact. energy: -0.059 local terms energy: -57.466629 where: bonds (distance) C4'-P energy: -14.837 bonds (distance) P-C4' energy: -16.005 flat angles C4'-P-C4' energy: -15.200 flat angles P-C4'-P energy: -6.005 tors. eta vs tors. theta energy: -5.419 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -144.983500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.983500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.983500 (E_RNA) where: Base-Base interactions energy: -88.184 where: short stacking energy: -46.341 Base-Backbone interact. energy: -0.075 local terms energy: -56.724807 where: bonds (distance) C4'-P energy: -11.149 bonds (distance) P-C4' energy: -17.079 flat angles C4'-P-C4' energy: -10.769 flat angles P-C4'-P energy: -7.381 tors. eta vs tors. theta energy: -10.347 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -113.381696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.381696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.478424 (E_RNA) where: Base-Base interactions energy: -60.280 where: short stacking energy: -26.726 Base-Backbone interact. energy: -0.075 local terms energy: -53.123367 where: bonds (distance) C4'-P energy: -12.275 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -12.462 flat angles P-C4'-P energy: -6.784 tors. eta vs tors. theta energy: -6.676 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -236.511198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.511198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.632322 (E_RNA) where: Base-Base interactions energy: -163.504 where: short stacking energy: -65.387 Base-Backbone interact. energy: -0.253 local terms energy: -74.875650 where: bonds (distance) C4'-P energy: -16.076 bonds (distance) P-C4' energy: -15.560 flat angles C4'-P-C4' energy: -17.585 flat angles P-C4'-P energy: -8.061 tors. eta vs tors. theta energy: -17.593 Dist. restrs. and SS energy: 2.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -238.199935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.199935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.250165 (E_RNA) where: Base-Base interactions energy: -166.499 where: short stacking energy: -64.651 Base-Backbone interact. energy: 1.232 local terms energy: -73.982901 where: bonds (distance) C4'-P energy: -13.767 bonds (distance) P-C4' energy: -16.542 flat angles C4'-P-C4' energy: -16.181 flat angles P-C4'-P energy: -12.602 tors. eta vs tors. theta energy: -14.891 Dist. restrs. and SS energy: 1.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -221.871421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.871421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.871421 (E_RNA) where: Base-Base interactions energy: -162.718 where: short stacking energy: -59.859 Base-Backbone interact. energy: -0.423 local terms energy: -58.730376 where: bonds (distance) C4'-P energy: -10.372 bonds (distance) P-C4' energy: -10.586 flat angles C4'-P-C4' energy: -12.893 flat angles P-C4'-P energy: -7.184 tors. eta vs tors. theta energy: -17.695 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: 4, replica: 7 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -186.717788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.717788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.758414 (E_RNA) where: Base-Base interactions energy: -125.865 where: short stacking energy: -48.272 Base-Backbone interact. energy: -0.484 local terms energy: -60.409639 where: bonds (distance) C4'-P energy: -13.017 bonds (distance) P-C4' energy: -13.219 flat angles C4'-P-C4' energy: -17.673 flat angles P-C4'-P energy: -7.129 tors. eta vs tors. theta energy: -9.372 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: 6 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -181.473768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.473768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.447924 (E_RNA) where: Base-Base interactions energy: -110.844 where: short stacking energy: -48.466 Base-Backbone interact. energy: -0.276 local terms energy: -71.327775 where: bonds (distance) C4'-P energy: -17.285 bonds (distance) P-C4' energy: -13.455 flat angles C4'-P-C4' energy: -14.835 flat angles P-C4'-P energy: -11.574 tors. eta vs tors. theta energy: -14.180 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -142.499561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.499561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.577887 (E_RNA) where: Base-Base interactions energy: -73.196 where: short stacking energy: -34.817 Base-Backbone interact. energy: -0.632 local terms energy: -68.749807 where: bonds (distance) C4'-P energy: -16.409 bonds (distance) P-C4' energy: -15.755 flat angles C4'-P-C4' energy: -16.972 flat angles P-C4'-P energy: -10.811 tors. eta vs tors. theta energy: -8.803 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: 4 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -153.656691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.656691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.660409 (E_RNA) where: Base-Base interactions energy: -95.984 where: short stacking energy: -35.245 Base-Backbone interact. energy: 1.805 local terms energy: -59.480909 where: bonds (distance) C4'-P energy: -15.322 bonds (distance) P-C4' energy: -12.761 flat angles C4'-P-C4' energy: -13.172 flat angles P-C4'-P energy: -10.866 tors. eta vs tors. theta energy: -7.360 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: 5 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -139.757922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.757922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.757922 (E_RNA) where: Base-Base interactions energy: -75.964 where: short stacking energy: -36.083 Base-Backbone interact. energy: -0.077 local terms energy: -63.716501 where: bonds (distance) C4'-P energy: -14.830 bonds (distance) P-C4' energy: -17.904 flat angles C4'-P-C4' energy: -9.929 flat angles P-C4'-P energy: -12.825 tors. eta vs tors. theta energy: -8.229 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: 9, replica: 3 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -144.762339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.762339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.476415 (E_RNA) where: Base-Base interactions energy: -90.509 where: short stacking energy: -42.348 Base-Backbone interact. energy: 0.450 local terms energy: -55.417559 where: bonds (distance) C4'-P energy: -15.347 bonds (distance) P-C4' energy: -13.828 flat angles C4'-P-C4' energy: -11.789 flat angles P-C4'-P energy: -7.634 tors. eta vs tors. theta energy: -6.819 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -117.473472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.473472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.473472 (E_RNA) where: Base-Base interactions energy: -62.254 where: short stacking energy: -32.772 Base-Backbone interact. energy: -0.337 local terms energy: -54.882305 where: bonds (distance) C4'-P energy: -17.206 bonds (distance) P-C4' energy: -13.665 flat angles C4'-P-C4' energy: -13.034 flat angles P-C4'-P energy: -5.869 tors. eta vs tors. theta energy: -5.108 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -239.767692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.767692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.318112 (E_RNA) where: Base-Base interactions energy: -169.198 where: short stacking energy: -60.641 Base-Backbone interact. energy: -0.262 local terms energy: -71.857770 where: bonds (distance) C4'-P energy: -14.482 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -14.294 flat angles P-C4'-P energy: -10.014 tors. eta vs tors. theta energy: -14.209 Dist. restrs. and SS energy: 1.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -227.700364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.700364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.921867 (E_RNA) where: Base-Base interactions energy: -161.000 where: short stacking energy: -67.328 Base-Backbone interact. energy: 0.268 local terms energy: -68.189873 where: bonds (distance) C4'-P energy: -12.492 bonds (distance) P-C4' energy: -14.406 flat angles C4'-P-C4' energy: -15.247 flat angles P-C4'-P energy: -8.911 tors. eta vs tors. theta energy: -17.133 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -219.508341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.508341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.702714 (E_RNA) where: Base-Base interactions energy: -154.115 where: short stacking energy: -61.143 Base-Backbone interact. energy: -0.480 local terms energy: -65.107008 where: bonds (distance) C4'-P energy: -16.367 bonds (distance) P-C4' energy: -16.582 flat angles C4'-P-C4' energy: -8.973 flat angles P-C4'-P energy: -8.697 tors. eta vs tors. theta energy: -14.489 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: 4, replica: 7 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -194.692794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.692794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.854404 (E_RNA) where: Base-Base interactions energy: -132.837 where: short stacking energy: -47.895 Base-Backbone interact. energy: -0.192 local terms energy: -61.825833 where: bonds (distance) C4'-P energy: -15.500 bonds (distance) P-C4' energy: -12.951 flat angles C4'-P-C4' energy: -11.666 flat angles P-C4'-P energy: -11.841 tors. eta vs tors. theta energy: -9.868 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: 5, replica: 6 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -162.534898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.534898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.709648 (E_RNA) where: Base-Base interactions energy: -102.476 where: short stacking energy: -53.634 Base-Backbone interact. energy: -0.346 local terms energy: -59.887656 where: bonds (distance) C4'-P energy: -10.939 bonds (distance) P-C4' energy: -12.111 flat angles C4'-P-C4' energy: -12.476 flat angles P-C4'-P energy: -12.983 tors. eta vs tors. theta energy: -11.379 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -140.984100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.984100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.016592 (E_RNA) where: Base-Base interactions energy: -82.176 where: short stacking energy: -38.267 Base-Backbone interact. energy: 0.781 local terms energy: -59.622098 where: bonds (distance) C4'-P energy: -16.399 bonds (distance) P-C4' energy: -13.771 flat angles C4'-P-C4' energy: -10.950 flat angles P-C4'-P energy: -10.315 tors. eta vs tors. theta energy: -8.187 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: 5 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -160.450638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.450638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.497411 (E_RNA) where: Base-Base interactions energy: -93.282 where: short stacking energy: -47.871 Base-Backbone interact. energy: -0.049 local terms energy: -67.166711 where: bonds (distance) C4'-P energy: -12.483 bonds (distance) P-C4' energy: -16.188 flat angles C4'-P-C4' energy: -14.041 flat angles P-C4'-P energy: -9.344 tors. eta vs tors. theta energy: -15.112 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -168.378977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.378977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.631526 (E_RNA) where: Base-Base interactions energy: -104.552 where: short stacking energy: -51.826 Base-Backbone interact. energy: -0.294 local terms energy: -63.785233 where: bonds (distance) C4'-P energy: -12.967 bonds (distance) P-C4' energy: -16.944 flat angles C4'-P-C4' energy: -13.842 flat angles P-C4'-P energy: -8.642 tors. eta vs tors. theta energy: -11.391 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: 9, replica: 3 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -131.548985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.548985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.554976 (E_RNA) where: Base-Base interactions energy: -74.380 where: short stacking energy: -33.352 Base-Backbone interact. energy: -0.657 local terms energy: -56.518582 where: bonds (distance) C4'-P energy: -14.267 bonds (distance) P-C4' energy: -14.983 flat angles C4'-P-C4' energy: -9.099 flat angles P-C4'-P energy: -12.216 tors. eta vs tors. theta energy: -5.954 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: 9 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -131.498514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.498514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.564001 (E_RNA) where: Base-Base interactions energy: -71.063 where: short stacking energy: -35.648 Base-Backbone interact. energy: -0.112 local terms energy: -60.388421 where: bonds (distance) C4'-P energy: -16.560 bonds (distance) P-C4' energy: -15.386 flat angles C4'-P-C4' energy: -11.661 flat angles P-C4'-P energy: -10.072 tors. eta vs tors. theta energy: -6.709 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -238.931495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.931495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.754956 (E_RNA) where: Base-Base interactions energy: -165.673 where: short stacking energy: -65.909 Base-Backbone interact. energy: -0.281 local terms energy: -74.800544 where: bonds (distance) C4'-P energy: -18.093 bonds (distance) P-C4' energy: -11.551 flat angles C4'-P-C4' energy: -17.634 flat angles P-C4'-P energy: -10.875 tors. eta vs tors. theta energy: -16.647 Dist. restrs. and SS energy: 1.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -233.765268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.765268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.683503 (E_RNA) where: Base-Base interactions energy: -156.988 where: short stacking energy: -65.821 Base-Backbone interact. energy: -0.817 local terms energy: -77.879373 where: bonds (distance) C4'-P energy: -16.220 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -16.603 flat angles P-C4'-P energy: -13.252 tors. eta vs tors. theta energy: -16.390 Dist. restrs. and SS energy: 1.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -228.342369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.342369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.345070 (E_RNA) where: Base-Base interactions energy: -162.238 where: short stacking energy: -61.126 Base-Backbone interact. energy: 0.847 local terms energy: -66.954137 where: bonds (distance) C4'-P energy: -15.344 bonds (distance) P-C4' energy: -14.419 flat angles C4'-P-C4' energy: -14.062 flat angles P-C4'-P energy: -4.435 tors. eta vs tors. theta energy: -18.695 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -166.314490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.314490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.314490 (E_RNA) where: Base-Base interactions energy: -100.907 where: short stacking energy: -51.068 Base-Backbone interact. energy: -1.014 local terms energy: -64.393475 where: bonds (distance) C4'-P energy: -14.444 bonds (distance) P-C4' energy: -15.759 flat angles C4'-P-C4' energy: -12.975 flat angles P-C4'-P energy: -9.730 tors. eta vs tors. theta energy: -11.485 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: 5, replica: 7 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -188.001883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.001883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.014113 (E_RNA) where: Base-Base interactions energy: -123.663 where: short stacking energy: -44.998 Base-Backbone interact. energy: -0.425 local terms energy: -63.926219 where: bonds (distance) C4'-P energy: -14.358 bonds (distance) P-C4' energy: -14.212 flat angles C4'-P-C4' energy: -14.041 flat angles P-C4'-P energy: -9.196 tors. eta vs tors. theta energy: -12.120 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: 5 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -161.853126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.853126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.860160 (E_RNA) where: Base-Base interactions energy: -102.743 where: short stacking energy: -48.776 Base-Backbone interact. energy: -0.286 local terms energy: -58.831360 where: bonds (distance) C4'-P energy: -13.139 bonds (distance) P-C4' energy: -11.891 flat angles C4'-P-C4' energy: -15.064 flat angles P-C4'-P energy: -6.664 tors. eta vs tors. theta energy: -12.074 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: 1 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -135.326571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.326571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.366873 (E_RNA) where: Base-Base interactions energy: -77.678 where: short stacking energy: -29.886 Base-Backbone interact. energy: -0.391 local terms energy: -58.298080 where: bonds (distance) C4'-P energy: -15.989 bonds (distance) P-C4' energy: -14.226 flat angles C4'-P-C4' energy: -14.084 flat angles P-C4'-P energy: -9.266 tors. eta vs tors. theta energy: -4.733 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -120.285046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.285046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.286239 (E_RNA) where: Base-Base interactions energy: -59.786 where: short stacking energy: -30.548 Base-Backbone interact. energy: -0.425 local terms energy: -60.075069 where: bonds (distance) C4'-P energy: -12.636 bonds (distance) P-C4' energy: -16.404 flat angles C4'-P-C4' energy: -15.421 flat angles P-C4'-P energy: -11.288 tors. eta vs tors. theta energy: -4.326 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: 155 Temperature: 1.300000 Total energy: -137.824963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.824963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.928151 (E_RNA) where: Base-Base interactions energy: -81.014 where: short stacking energy: -42.980 Base-Backbone interact. energy: -0.037 local terms energy: -56.877152 where: bonds (distance) C4'-P energy: -10.792 bonds (distance) P-C4' energy: -14.512 flat angles C4'-P-C4' energy: -14.067 flat angles P-C4'-P energy: -5.073 tors. eta vs tors. theta energy: -12.433 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -138.485263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.485263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.258676 (E_RNA) where: Base-Base interactions energy: -77.785 where: short stacking energy: -40.822 Base-Backbone interact. energy: -0.146 local terms energy: -61.327471 where: bonds (distance) C4'-P energy: -8.869 bonds (distance) P-C4' energy: -18.654 flat angles C4'-P-C4' energy: -14.159 flat angles P-C4'-P energy: -10.567 tors. eta vs tors. theta energy: -9.078 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: 1, replica: 10 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -228.914632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.914632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.938385 (E_RNA) where: Base-Base interactions energy: -153.139 where: short stacking energy: -60.622 Base-Backbone interact. energy: -0.187 local terms energy: -76.612174 where: bonds (distance) C4'-P energy: -14.504 bonds (distance) P-C4' energy: -19.327 flat angles C4'-P-C4' energy: -16.867 flat angles P-C4'-P energy: -7.864 tors. eta vs tors. theta energy: -18.050 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: 2, replica: 2 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -234.942910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.942910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.446516 (E_RNA) where: Base-Base interactions energy: -165.608 where: short stacking energy: -66.207 Base-Backbone interact. energy: -0.184 local terms energy: -70.654581 where: bonds (distance) C4'-P energy: -17.550 bonds (distance) P-C4' energy: -13.943 flat angles C4'-P-C4' energy: -13.432 flat angles P-C4'-P energy: -10.989 tors. eta vs tors. theta energy: -14.741 Dist. restrs. and SS energy: 1.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -227.613004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.613004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.690586 (E_RNA) where: Base-Base interactions energy: -152.770 where: short stacking energy: -65.766 Base-Backbone interact. energy: -0.511 local terms energy: -74.409714 where: bonds (distance) C4'-P energy: -16.548 bonds (distance) P-C4' energy: -13.573 flat angles C4'-P-C4' energy: -16.427 flat angles P-C4'-P energy: -10.822 tors. eta vs tors. theta energy: -17.040 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: 6 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -158.152599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.152599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.158815 (E_RNA) where: Base-Base interactions energy: -90.309 where: short stacking energy: -40.115 Base-Backbone interact. energy: -1.152 local terms energy: -66.697749 where: bonds (distance) C4'-P energy: -16.524 bonds (distance) P-C4' energy: -17.707 flat angles C4'-P-C4' energy: -12.836 flat angles P-C4'-P energy: -8.726 tors. eta vs tors. theta energy: -10.905 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -174.160114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.160114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.160114 (E_RNA) where: Base-Base interactions energy: -114.376 where: short stacking energy: -47.828 Base-Backbone interact. energy: -0.219 local terms energy: -59.565203 where: bonds (distance) C4'-P energy: -15.340 bonds (distance) P-C4' energy: -14.283 flat angles C4'-P-C4' energy: -17.344 flat angles P-C4'-P energy: -5.960 tors. eta vs tors. theta energy: -6.638 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -191.775585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.775585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.775585 (E_RNA) where: Base-Base interactions energy: -131.856 where: short stacking energy: -50.663 Base-Backbone interact. energy: -0.449 local terms energy: -59.470094 where: bonds (distance) C4'-P energy: -16.399 bonds (distance) P-C4' energy: -11.510 flat angles C4'-P-C4' energy: -11.878 flat angles P-C4'-P energy: -12.444 tors. eta vs tors. theta energy: -7.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -145.650187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.650187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.659473 (E_RNA) where: Base-Base interactions energy: -87.652 where: short stacking energy: -41.066 Base-Backbone interact. energy: -0.094 local terms energy: -57.913091 where: bonds (distance) C4'-P energy: -8.062 bonds (distance) P-C4' energy: -11.754 flat angles C4'-P-C4' energy: -13.368 flat angles P-C4'-P energy: -11.025 tors. eta vs tors. theta energy: -13.704 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: 3 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -127.053185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.053185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.862800 (E_RNA) where: Base-Base interactions energy: -62.817 where: short stacking energy: -25.773 Base-Backbone interact. energy: -0.334 local terms energy: -64.712033 where: bonds (distance) C4'-P energy: -15.267 bonds (distance) P-C4' energy: -17.374 flat angles C4'-P-C4' energy: -20.077 flat angles P-C4'-P energy: -5.990 tors. eta vs tors. theta energy: -6.004 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -148.214011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.214011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.307502 (E_RNA) where: Base-Base interactions energy: -92.929 where: short stacking energy: -42.102 Base-Backbone interact. energy: -0.940 local terms energy: -54.438115 where: bonds (distance) C4'-P energy: -14.838 bonds (distance) P-C4' energy: -12.285 flat angles C4'-P-C4' energy: -12.294 flat angles P-C4'-P energy: -7.183 tors. eta vs tors. theta energy: -7.838 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: 4 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -134.075656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.075656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.087387 (E_RNA) where: Base-Base interactions energy: -80.645 where: short stacking energy: -38.783 Base-Backbone interact. energy: -0.647 local terms energy: -52.795683 where: bonds (distance) C4'-P energy: -11.419 bonds (distance) P-C4' energy: -10.577 flat angles C4'-P-C4' energy: -10.805 flat angles P-C4'-P energy: -13.273 tors. eta vs tors. theta energy: -6.722 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: 157 Temperature: 0.900000 Total energy: -234.031978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.031978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.215006 (E_RNA) where: Base-Base interactions energy: -162.446 where: short stacking energy: -64.556 Base-Backbone interact. energy: -0.188 local terms energy: -72.581045 where: bonds (distance) C4'-P energy: -15.588 bonds (distance) P-C4' energy: -13.057 flat angles C4'-P-C4' energy: -13.429 flat angles P-C4'-P energy: -13.572 tors. eta vs tors. theta energy: -16.935 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -230.934867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.934867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.277863 (E_RNA) where: Base-Base interactions energy: -164.440 where: short stacking energy: -64.855 Base-Backbone interact. energy: -0.115 local terms energy: -67.723237 where: bonds (distance) C4'-P energy: -12.177 bonds (distance) P-C4' energy: -14.982 flat angles C4'-P-C4' energy: -14.769 flat angles P-C4'-P energy: -11.858 tors. eta vs tors. theta energy: -13.937 Dist. restrs. and SS energy: 1.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -207.429352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.429352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.616021 (E_RNA) where: Base-Base interactions energy: -133.229 where: short stacking energy: -51.423 Base-Backbone interact. energy: -0.241 local terms energy: -74.145501 where: bonds (distance) C4'-P energy: -16.353 bonds (distance) P-C4' energy: -14.975 flat angles C4'-P-C4' energy: -14.955 flat angles P-C4'-P energy: -10.158 tors. eta vs tors. theta energy: -17.704 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: 5 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -179.760799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.760799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.780319 (E_RNA) where: Base-Base interactions energy: -118.332 where: short stacking energy: -56.185 Base-Backbone interact. energy: -0.205 local terms energy: -61.243290 where: bonds (distance) C4'-P energy: -13.782 bonds (distance) P-C4' energy: -12.542 flat angles C4'-P-C4' energy: -9.538 flat angles P-C4'-P energy: -10.861 tors. eta vs tors. theta energy: -14.521 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: 157 Temperature: 1.100000 Total energy: -189.130692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.130692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.197923 (E_RNA) where: Base-Base interactions energy: -130.862 where: short stacking energy: -46.933 Base-Backbone interact. energy: -0.022 local terms energy: -58.314382 where: bonds (distance) C4'-P energy: -12.796 bonds (distance) P-C4' energy: -13.836 flat angles C4'-P-C4' energy: -15.716 flat angles P-C4'-P energy: -8.124 tors. eta vs tors. theta energy: -7.841 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: 1 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -161.389295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.389295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.679533 (E_RNA) where: Base-Base interactions energy: -97.106 where: short stacking energy: -44.174 Base-Backbone interact. energy: -0.312 local terms energy: -64.262261 where: bonds (distance) C4'-P energy: -12.619 bonds (distance) P-C4' energy: -16.012 flat angles C4'-P-C4' energy: -14.716 flat angles P-C4'-P energy: -9.903 tors. eta vs tors. theta energy: -11.013 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: 7, replica: 7 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -168.027883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.027883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.558887 (E_RNA) where: Base-Base interactions energy: -113.515 where: short stacking energy: -47.912 Base-Backbone interact. energy: 1.241 local terms energy: -57.284518 where: bonds (distance) C4'-P energy: -7.849 bonds (distance) P-C4' energy: -18.088 flat angles C4'-P-C4' energy: -12.815 flat angles P-C4'-P energy: -13.196 tors. eta vs tors. theta energy: -5.336 Dist. restrs. and SS energy: 1.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -116.801110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.801110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.867812 (E_RNA) where: Base-Base interactions energy: -63.852 where: short stacking energy: -36.390 Base-Backbone interact. energy: -0.190 local terms energy: -52.825730 where: bonds (distance) C4'-P energy: -16.636 bonds (distance) P-C4' energy: -15.516 flat angles C4'-P-C4' energy: -10.795 flat angles P-C4'-P energy: -5.185 tors. eta vs tors. theta energy: -4.693 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: 3 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -132.682622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.682622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.765514 (E_RNA) where: Base-Base interactions energy: -80.429 where: short stacking energy: -39.464 Base-Backbone interact. energy: 0.515 local terms energy: -52.851121 where: bonds (distance) C4'-P energy: -12.239 bonds (distance) P-C4' energy: -14.782 flat angles C4'-P-C4' energy: -10.549 flat angles P-C4'-P energy: -7.180 tors. eta vs tors. theta energy: -8.102 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: 10, replica: 4 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -138.594261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.594261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.594261 (E_RNA) where: Base-Base interactions energy: -80.143 where: short stacking energy: -31.166 Base-Backbone interact. energy: 0.177 local terms energy: -58.627777 where: bonds (distance) C4'-P energy: -15.191 bonds (distance) P-C4' energy: -15.367 flat angles C4'-P-C4' energy: -12.298 flat angles P-C4'-P energy: -10.840 tors. eta vs tors. theta energy: -4.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -233.849949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.849949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.438085 (E_RNA) where: Base-Base interactions energy: -165.009 where: short stacking energy: -66.954 Base-Backbone interact. energy: -0.578 local terms energy: -69.851016 where: bonds (distance) C4'-P energy: -16.221 bonds (distance) P-C4' energy: -15.458 flat angles C4'-P-C4' energy: -16.205 flat angles P-C4'-P energy: -7.273 tors. eta vs tors. theta energy: -14.694 Dist. restrs. and SS energy: 1.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -228.115265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.115265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.378854 (E_RNA) where: Base-Base interactions energy: -158.904 where: short stacking energy: -63.651 Base-Backbone interact. energy: -0.386 local terms energy: -70.088651 where: bonds (distance) C4'-P energy: -17.587 bonds (distance) P-C4' energy: -14.293 flat angles C4'-P-C4' energy: -13.743 flat angles P-C4'-P energy: -9.296 tors. eta vs tors. theta energy: -15.169 Dist. restrs. and SS energy: 1.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -213.196414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.196414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.807107 (E_RNA) where: Base-Base interactions energy: -133.309 where: short stacking energy: -57.288 Base-Backbone interact. energy: -1.032 local terms energy: -79.466339 where: bonds (distance) C4'-P energy: -16.233 bonds (distance) P-C4' energy: -15.656 flat angles C4'-P-C4' energy: -18.069 flat angles P-C4'-P energy: -11.789 tors. eta vs tors. theta energy: -17.719 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -170.632855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.632855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.204331 (E_RNA) where: Base-Base interactions energy: -100.699 where: short stacking energy: -47.745 Base-Backbone interact. energy: -0.108 local terms energy: -70.397366 where: bonds (distance) C4'-P energy: -13.937 bonds (distance) P-C4' energy: -13.322 flat angles C4'-P-C4' energy: -17.786 flat angles P-C4'-P energy: -13.154 tors. eta vs tors. theta energy: -12.197 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -170.034480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.034480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.111615 (E_RNA) where: Base-Base interactions energy: -106.951 where: short stacking energy: -47.722 Base-Backbone interact. energy: -0.038 local terms energy: -63.122301 where: bonds (distance) C4'-P energy: -16.769 bonds (distance) P-C4' energy: -12.917 flat angles C4'-P-C4' energy: -11.697 flat angles P-C4'-P energy: -11.136 tors. eta vs tors. theta energy: -10.603 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: 1 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -150.891586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.891586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.998440 (E_RNA) where: Base-Base interactions energy: -92.618 where: short stacking energy: -45.829 Base-Backbone interact. energy: -0.252 local terms energy: -58.128516 where: bonds (distance) C4'-P energy: -16.657 bonds (distance) P-C4' energy: -8.792 flat angles C4'-P-C4' energy: -15.397 flat angles P-C4'-P energy: -7.248 tors. eta vs tors. theta energy: -10.034 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: 158 Temperature: 1.200000 Total energy: -124.304015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.304015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.337473 (E_RNA) where: Base-Base interactions energy: -71.420 where: short stacking energy: -39.214 Base-Backbone interact. energy: 0.476 local terms energy: -53.392970 where: bonds (distance) C4'-P energy: -6.483 bonds (distance) P-C4' energy: -16.251 flat angles C4'-P-C4' energy: -14.586 flat angles P-C4'-P energy: -11.462 tors. eta vs tors. theta energy: -4.610 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: 7 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -166.262748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.262748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.357803 (E_RNA) where: Base-Base interactions energy: -108.523 where: short stacking energy: -41.222 Base-Backbone interact. energy: -0.021 local terms energy: -57.813684 where: bonds (distance) C4'-P energy: -13.679 bonds (distance) P-C4' energy: -15.082 flat angles C4'-P-C4' energy: -14.609 flat angles P-C4'-P energy: -5.127 tors. eta vs tors. theta energy: -9.316 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -137.587425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.587425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.880173 (E_RNA) where: Base-Base interactions energy: -79.934 where: short stacking energy: -40.833 Base-Backbone interact. energy: -0.143 local terms energy: -58.803350 where: bonds (distance) C4'-P energy: -17.853 bonds (distance) P-C4' energy: -15.244 flat angles C4'-P-C4' energy: -13.672 flat angles P-C4'-P energy: -5.032 tors. eta vs tors. theta energy: -7.003 Dist. restrs. and SS energy: 1.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -113.813369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.813369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.891046 (E_RNA) where: Base-Base interactions energy: -58.720 where: short stacking energy: -24.403 Base-Backbone interact. energy: -0.291 local terms energy: -54.880941 where: bonds (distance) C4'-P energy: -13.506 bonds (distance) P-C4' energy: -16.815 flat angles C4'-P-C4' energy: -14.690 flat angles P-C4'-P energy: -11.216 tors. eta vs tors. theta energy: 1.346 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: 2 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -233.860794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.860794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.738640 (E_RNA) where: Base-Base interactions energy: -157.491 where: short stacking energy: -66.583 Base-Backbone interact. energy: -0.208 local terms energy: -77.040162 where: bonds (distance) C4'-P energy: -14.634 bonds (distance) P-C4' energy: -19.106 flat angles C4'-P-C4' energy: -15.651 flat angles P-C4'-P energy: -10.773 tors. eta vs tors. theta energy: -16.876 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -212.347342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.347342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.773413 (E_RNA) where: Base-Base interactions energy: -141.103 where: short stacking energy: -67.759 Base-Backbone interact. energy: -0.438 local terms energy: -71.231904 where: bonds (distance) C4'-P energy: -15.397 bonds (distance) P-C4' energy: -14.242 flat angles C4'-P-C4' energy: -12.359 flat angles P-C4'-P energy: -12.099 tors. eta vs tors. theta energy: -17.134 Dist. restrs. and SS energy: 0.426 (S_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: 159 Temperature: 1.000000 Total energy: -225.678705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.678705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.114370 (E_RNA) where: Base-Base interactions energy: -160.458 where: short stacking energy: -68.661 Base-Backbone interact. energy: 0.425 local terms energy: -67.081897 where: bonds (distance) C4'-P energy: -12.955 bonds (distance) P-C4' energy: -10.161 flat angles C4'-P-C4' energy: -17.817 flat angles P-C4'-P energy: -10.936 tors. eta vs tors. theta energy: -15.212 Dist. restrs. and SS energy: 1.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -176.966014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.966014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.970494 (E_RNA) where: Base-Base interactions energy: -113.188 where: short stacking energy: -51.328 Base-Backbone interact. energy: -0.162 local terms energy: -63.620412 where: bonds (distance) C4'-P energy: -15.243 bonds (distance) P-C4' energy: -14.795 flat angles C4'-P-C4' energy: -15.580 flat angles P-C4'-P energy: -5.381 tors. eta vs tors. theta energy: -12.621 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: 5 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -157.583940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.583940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.648811 (E_RNA) where: Base-Base interactions energy: -90.265 where: short stacking energy: -38.616 Base-Backbone interact. energy: -0.221 local terms energy: -67.162334 where: bonds (distance) C4'-P energy: -16.983 bonds (distance) P-C4' energy: -15.027 flat angles C4'-P-C4' energy: -13.191 flat angles P-C4'-P energy: -10.190 tors. eta vs tors. theta energy: -11.771 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: 159 Temperature: 1.150000 Total energy: -136.688829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.688829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.754830 (E_RNA) where: Base-Base interactions energy: -77.527 where: short stacking energy: -48.811 Base-Backbone interact. energy: 0.808 local terms energy: -60.036417 where: bonds (distance) C4'-P energy: -14.316 bonds (distance) P-C4' energy: -15.973 flat angles C4'-P-C4' energy: -16.142 flat angles P-C4'-P energy: -11.077 tors. eta vs tors. theta energy: -2.528 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: 9 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -143.481487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.481487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.481487 (E_RNA) where: Base-Base interactions energy: -82.127 where: short stacking energy: -41.852 Base-Backbone interact. energy: 1.688 local terms energy: -63.041956 where: bonds (distance) C4'-P energy: -12.719 bonds (distance) P-C4' energy: -16.111 flat angles C4'-P-C4' energy: -14.266 flat angles P-C4'-P energy: -7.739 tors. eta vs tors. theta energy: -12.207 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: 8, replica: 7 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -161.580800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.580800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.177240 (E_RNA) where: Base-Base interactions energy: -108.973 where: short stacking energy: -42.600 Base-Backbone interact. energy: -0.141 local terms energy: -55.063086 where: bonds (distance) C4'-P energy: -12.292 bonds (distance) P-C4' energy: -14.147 flat angles C4'-P-C4' energy: -10.544 flat angles P-C4'-P energy: -8.714 tors. eta vs tors. theta energy: -9.366 Dist. restrs. and SS energy: 2.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -132.878655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.878655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.995615 (E_RNA) where: Base-Base interactions energy: -78.518 where: short stacking energy: -50.912 Base-Backbone interact. energy: -0.142 local terms energy: -54.335704 where: bonds (distance) C4'-P energy: -11.125 bonds (distance) P-C4' energy: -15.458 flat angles C4'-P-C4' energy: -9.363 flat angles P-C4'-P energy: -9.289 tors. eta vs tors. theta energy: -9.100 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -111.404805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.404805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.421180 (E_RNA) where: Base-Base interactions energy: -70.548 where: short stacking energy: -28.662 Base-Backbone interact. energy: -0.224 local terms energy: -40.648789 where: bonds (distance) C4'-P energy: -8.886 bonds (distance) P-C4' energy: -15.752 flat angles C4'-P-C4' energy: -7.793 flat angles P-C4'-P energy: -6.893 tors. eta vs tors. theta energy: -1.326 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -231.644586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.644586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.551599 (E_RNA) where: Base-Base interactions energy: -158.973 where: short stacking energy: -66.481 Base-Backbone interact. energy: 0.182 local terms energy: -74.759897 where: bonds (distance) C4'-P energy: -12.396 bonds (distance) P-C4' energy: -16.924 flat angles C4'-P-C4' energy: -13.842 flat angles P-C4'-P energy: -13.036 tors. eta vs tors. theta energy: -18.562 Dist. restrs. and SS energy: 1.907 (S_DIST_RNA) chem. 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: -217.539173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.539173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.222421 (E_RNA) where: Base-Base interactions energy: -143.085 where: short stacking energy: -65.861 Base-Backbone interact. energy: -1.272 local terms energy: -74.865222 where: bonds (distance) C4'-P energy: -15.989 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -16.100 flat angles P-C4'-P energy: -9.755 tors. eta vs tors. theta energy: -16.603 Dist. restrs. and SS energy: 1.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -220.774678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.774678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.654707 (E_RNA) where: Base-Base interactions energy: -148.765 where: short stacking energy: -62.320 Base-Backbone interact. energy: -0.892 local terms energy: -72.998135 where: bonds (distance) C4'-P energy: -13.630 bonds (distance) P-C4' energy: -16.812 flat angles C4'-P-C4' energy: -16.763 flat angles P-C4'-P energy: -9.034 tors. eta vs tors. theta energy: -16.759 Dist. restrs. and SS energy: 1.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -187.513269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.513269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.513269 (E_RNA) where: Base-Base interactions energy: -124.648 where: short stacking energy: -45.703 Base-Backbone interact. energy: -0.433 local terms energy: -62.432859 where: bonds (distance) C4'-P energy: -13.529 bonds (distance) P-C4' energy: -16.808 flat angles C4'-P-C4' energy: -15.215 flat angles P-C4'-P energy: -7.918 tors. eta vs tors. theta energy: -8.963 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: 5, replica: 1 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -154.510436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.510436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.552980 (E_RNA) where: Base-Base interactions energy: -87.700 where: short stacking energy: -48.387 Base-Backbone interact. energy: -0.743 local terms energy: -66.110238 where: bonds (distance) C4'-P energy: -15.869 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -15.644 flat angles P-C4'-P energy: -11.476 tors. eta vs tors. theta energy: -6.680 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: 5 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -139.068682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.068682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.068682 (E_RNA) where: Base-Base interactions energy: -74.283 where: short stacking energy: -34.149 Base-Backbone interact. energy: -0.421 local terms energy: -64.364574 where: bonds (distance) C4'-P energy: -17.483 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -13.786 flat angles P-C4'-P energy: -8.410 tors. eta vs tors. theta energy: -6.064 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -155.060621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.060621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.236435 (E_RNA) where: Base-Base interactions energy: -83.631 where: short stacking energy: -41.504 Base-Backbone interact. energy: -0.269 local terms energy: -71.336855 where: bonds (distance) C4'-P energy: -15.832 bonds (distance) P-C4' energy: -17.942 flat angles C4'-P-C4' energy: -16.261 flat angles P-C4'-P energy: -8.533 tors. eta vs tors. theta energy: -12.770 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -141.899095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.899095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.967637 (E_RNA) where: Base-Base interactions energy: -85.103 where: short stacking energy: -42.111 Base-Backbone interact. energy: 1.988 local terms energy: -58.852829 where: bonds (distance) C4'-P energy: -9.915 bonds (distance) P-C4' energy: -16.692 flat angles C4'-P-C4' energy: -15.571 flat angles P-C4'-P energy: -8.507 tors. eta vs tors. theta energy: -8.168 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: 4 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -127.564723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.564723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.564723 (E_RNA) where: Base-Base interactions energy: -82.213 where: short stacking energy: -38.532 Base-Backbone interact. energy: -0.157 local terms energy: -45.194605 where: bonds (distance) C4'-P energy: -10.243 bonds (distance) P-C4' energy: -8.970 flat angles C4'-P-C4' energy: -13.176 flat angles P-C4'-P energy: -9.610 tors. eta vs tors. theta energy: -3.196 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: 10, replica: 3 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -139.287971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.287971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.633040 (E_RNA) where: Base-Base interactions energy: -93.487 where: short stacking energy: -35.842 Base-Backbone interact. energy: -0.133 local terms energy: -46.013427 where: bonds (distance) C4'-P energy: -10.951 bonds (distance) P-C4' energy: -15.216 flat angles C4'-P-C4' energy: -13.563 flat angles P-C4'-P energy: -5.749 tors. eta vs tors. theta energy: -0.535 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -229.358159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.358159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.730992 (E_RNA) where: Base-Base interactions energy: -157.670 where: short stacking energy: -57.649 Base-Backbone interact. energy: -0.425 local terms energy: -72.636094 where: bonds (distance) C4'-P energy: -13.956 bonds (distance) P-C4' energy: -12.932 flat angles C4'-P-C4' energy: -17.853 flat angles P-C4'-P energy: -11.210 tors. eta vs tors. theta energy: -16.685 Dist. restrs. and SS energy: 1.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -231.886478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.886478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.889194 (E_RNA) where: Base-Base interactions energy: -157.383 where: short stacking energy: -66.169 Base-Backbone interact. energy: -0.576 local terms energy: -74.929896 where: bonds (distance) C4'-P energy: -16.452 bonds (distance) P-C4' energy: -17.967 flat angles C4'-P-C4' energy: -15.496 flat angles P-C4'-P energy: -10.258 tors. eta vs tors. theta energy: -14.757 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -194.630271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.630271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.766118 (E_RNA) where: Base-Base interactions energy: -128.840 where: short stacking energy: -59.590 Base-Backbone interact. energy: -0.568 local terms energy: -67.357743 where: bonds (distance) C4'-P energy: -13.266 bonds (distance) P-C4' energy: -15.337 flat angles C4'-P-C4' energy: -10.171 flat angles P-C4'-P energy: -11.700 tors. eta vs tors. theta energy: -16.883 Dist. restrs. and SS energy: 2.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -176.542443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.542443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.579128 (E_RNA) where: Base-Base interactions energy: -100.031 where: short stacking energy: -52.915 Base-Backbone interact. energy: -0.020 local terms energy: -76.527464 where: bonds (distance) C4'-P energy: -15.481 bonds (distance) P-C4' energy: -17.942 flat angles C4'-P-C4' energy: -15.966 flat angles P-C4'-P energy: -10.924 tors. eta vs tors. theta energy: -16.215 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: 1 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -154.660741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.660741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.070211 (E_RNA) where: Base-Base interactions energy: -88.080 where: short stacking energy: -44.271 Base-Backbone interact. energy: -0.124 local terms energy: -66.867086 where: bonds (distance) C4'-P energy: -15.955 bonds (distance) P-C4' energy: -17.361 flat angles C4'-P-C4' energy: -18.047 flat angles P-C4'-P energy: -7.932 tors. eta vs tors. theta energy: -7.571 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -180.307027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.307027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.330172 (E_RNA) where: Base-Base interactions energy: -115.135 where: short stacking energy: -54.643 Base-Backbone interact. energy: -0.042 local terms energy: -65.152468 where: bonds (distance) C4'-P energy: -13.953 bonds (distance) P-C4' energy: -11.532 flat angles C4'-P-C4' energy: -18.019 flat angles P-C4'-P energy: -8.717 tors. eta vs tors. theta energy: -12.931 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: 161 Temperature: 1.200000 Total energy: -131.016763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.016763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.016763 (E_RNA) where: Base-Base interactions energy: -78.901 where: short stacking energy: -41.210 Base-Backbone interact. energy: -0.565 local terms energy: -51.550786 where: bonds (distance) C4'-P energy: -12.822 bonds (distance) P-C4' energy: -10.729 flat angles C4'-P-C4' energy: -12.651 flat angles P-C4'-P energy: -6.953 tors. eta vs tors. theta energy: -8.396 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: 9 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -148.273732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.273732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.275720 (E_RNA) where: Base-Base interactions energy: -83.500 where: short stacking energy: -44.381 Base-Backbone interact. energy: -0.037 local terms energy: -64.738375 where: bonds (distance) C4'-P energy: -14.363 bonds (distance) P-C4' energy: -15.771 flat angles C4'-P-C4' energy: -14.525 flat angles P-C4'-P energy: -10.855 tors. eta vs tors. theta energy: -9.225 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: 161 Temperature: 1.300000 Total energy: -142.567059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.567059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.567059 (E_RNA) where: Base-Base interactions energy: -82.853 where: short stacking energy: -40.804 Base-Backbone interact. energy: -0.173 local terms energy: -59.541100 where: bonds (distance) C4'-P energy: -11.559 bonds (distance) P-C4' energy: -17.352 flat angles C4'-P-C4' energy: -11.233 flat angles P-C4'-P energy: -7.719 tors. eta vs tors. theta energy: -11.678 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: 10, replica: 3 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -128.364113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.364113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.364113 (E_RNA) where: Base-Base interactions energy: -82.409 where: short stacking energy: -38.494 Base-Backbone interact. energy: -0.353 local terms energy: -45.601652 where: bonds (distance) C4'-P energy: -7.859 bonds (distance) P-C4' energy: -10.650 flat angles C4'-P-C4' energy: -11.962 flat angles P-C4'-P energy: -5.999 tors. eta vs tors. theta energy: -9.131 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: 1, replica: 10 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -242.161237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.161237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.381281 (E_RNA) where: Base-Base interactions energy: -168.675 where: short stacking energy: -60.925 Base-Backbone interact. energy: -0.336 local terms energy: -74.370189 where: bonds (distance) C4'-P energy: -14.665 bonds (distance) P-C4' energy: -17.089 flat angles C4'-P-C4' energy: -13.672 flat angles P-C4'-P energy: -12.905 tors. eta vs tors. theta energy: -16.038 Dist. restrs. and SS energy: 1.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -224.010712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.010712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.721421 (E_RNA) where: Base-Base interactions energy: -161.341 where: short stacking energy: -57.528 Base-Backbone interact. energy: -0.427 local terms energy: -63.953653 where: bonds (distance) C4'-P energy: -11.045 bonds (distance) P-C4' energy: -11.428 flat angles C4'-P-C4' energy: -15.708 flat angles P-C4'-P energy: -8.501 tors. eta vs tors. theta energy: -17.272 Dist. restrs. and SS energy: 1.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -189.474814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.474814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.713227 (E_RNA) where: Base-Base interactions energy: -123.854 where: short stacking energy: -55.924 Base-Backbone interact. energy: -0.139 local terms energy: -67.719874 where: bonds (distance) C4'-P energy: -14.880 bonds (distance) P-C4' energy: -14.345 flat angles C4'-P-C4' energy: -16.409 flat angles P-C4'-P energy: -12.440 tors. eta vs tors. theta energy: -9.645 Dist. restrs. and SS energy: 2.238 (S_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: 162 Temperature: 1.050000 Total energy: -155.458000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.458000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.479473 (E_RNA) where: Base-Base interactions energy: -93.593 where: short stacking energy: -54.285 Base-Backbone interact. energy: -0.331 local terms energy: -61.555617 where: bonds (distance) C4'-P energy: -13.898 bonds (distance) P-C4' energy: -10.491 flat angles C4'-P-C4' energy: -13.802 flat angles P-C4'-P energy: -11.284 tors. eta vs tors. theta energy: -12.080 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: 162 Temperature: 1.100000 Total energy: -200.735774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.735774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.039048 (E_RNA) where: Base-Base interactions energy: -132.476 where: short stacking energy: -58.209 Base-Backbone interact. energy: -0.062 local terms energy: -68.500805 where: bonds (distance) C4'-P energy: -14.189 bonds (distance) P-C4' energy: -17.806 flat angles C4'-P-C4' energy: -14.731 flat angles P-C4'-P energy: -6.656 tors. eta vs tors. theta energy: -15.118 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: 1 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -160.374752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.374752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.374752 (E_RNA) where: Base-Base interactions energy: -94.644 where: short stacking energy: -41.418 Base-Backbone interact. energy: 1.032 local terms energy: -66.762125 where: bonds (distance) C4'-P energy: -19.057 bonds (distance) P-C4' energy: -17.135 flat angles C4'-P-C4' energy: -13.129 flat angles P-C4'-P energy: -7.183 tors. eta vs tors. theta energy: -10.258 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: 7, replica: 9 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -149.742129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.742129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.853144 (E_RNA) where: Base-Base interactions energy: -89.831 where: short stacking energy: -45.835 Base-Backbone interact. energy: -0.174 local terms energy: -59.847307 where: bonds (distance) C4'-P energy: -13.568 bonds (distance) P-C4' energy: -14.926 flat angles C4'-P-C4' energy: -13.911 flat angles P-C4'-P energy: -8.466 tors. eta vs tors. theta energy: -8.976 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -125.580999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.580999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.580999 (E_RNA) where: Base-Base interactions energy: -72.047 where: short stacking energy: -28.714 Base-Backbone interact. energy: 0.083 local terms energy: -53.616529 where: bonds (distance) C4'-P energy: -16.854 bonds (distance) P-C4' energy: -15.144 flat angles C4'-P-C4' energy: -13.013 flat angles P-C4'-P energy: -6.094 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: 9, replica: 3 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -137.179290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.179290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.322500 (E_RNA) where: Base-Base interactions energy: -78.085 where: short stacking energy: -37.387 Base-Backbone interact. energy: -0.068 local terms energy: -59.169762 where: bonds (distance) C4'-P energy: -14.009 bonds (distance) P-C4' energy: -15.960 flat angles C4'-P-C4' energy: -17.178 flat angles P-C4'-P energy: -6.691 tors. eta vs tors. theta energy: -5.332 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: 4 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -139.276731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.276731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.286904 (E_RNA) where: Base-Base interactions energy: -78.546 where: short stacking energy: -40.798 Base-Backbone interact. energy: -0.102 local terms energy: -60.638318 where: bonds (distance) C4'-P energy: -14.936 bonds (distance) P-C4' energy: -15.495 flat angles C4'-P-C4' energy: -12.300 flat angles P-C4'-P energy: -3.828 tors. eta vs tors. theta energy: -14.079 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: 10 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -239.162960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.162960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.078952 (E_RNA) where: Base-Base interactions energy: -166.593 where: short stacking energy: -64.795 Base-Backbone interact. energy: -0.139 local terms energy: -73.346719 where: bonds (distance) C4'-P energy: -17.302 bonds (distance) P-C4' energy: -14.616 flat angles C4'-P-C4' energy: -14.458 flat angles P-C4'-P energy: -9.553 tors. eta vs tors. theta energy: -17.418 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -220.819276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.819276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.474011 (E_RNA) where: Base-Base interactions energy: -152.484 where: short stacking energy: -58.144 Base-Backbone interact. energy: -0.365 local terms energy: -69.625644 where: bonds (distance) C4'-P energy: -13.908 bonds (distance) P-C4' energy: -15.762 flat angles C4'-P-C4' energy: -14.006 flat angles P-C4'-P energy: -11.731 tors. eta vs tors. theta energy: -14.219 Dist. restrs. and SS energy: 1.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -209.985285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.985285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.008836 (E_RNA) where: Base-Base interactions energy: -138.623 where: short stacking energy: -55.570 Base-Backbone interact. energy: -0.009 local terms energy: -71.376238 where: bonds (distance) C4'-P energy: -13.340 bonds (distance) P-C4' energy: -17.037 flat angles C4'-P-C4' energy: -15.764 flat angles P-C4'-P energy: -11.545 tors. eta vs tors. theta energy: -13.690 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -171.553748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.553748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.730549 (E_RNA) where: Base-Base interactions energy: -111.084 where: short stacking energy: -51.809 Base-Backbone interact. energy: -0.239 local terms energy: -60.408096 where: bonds (distance) C4'-P energy: -11.347 bonds (distance) P-C4' energy: -11.055 flat angles C4'-P-C4' energy: -15.628 flat angles P-C4'-P energy: -9.707 tors. eta vs tors. theta energy: -12.671 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -158.681539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.681539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.688326 (E_RNA) where: Base-Base interactions energy: -93.890 where: short stacking energy: -47.341 Base-Backbone interact. energy: -0.022 local terms energy: -64.776222 where: bonds (distance) C4'-P energy: -15.404 bonds (distance) P-C4' energy: -16.460 flat angles C4'-P-C4' energy: -13.855 flat angles P-C4'-P energy: -10.713 tors. eta vs tors. theta energy: -8.344 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -153.065981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.065981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.923993 (E_RNA) where: Base-Base interactions energy: -91.084 where: short stacking energy: -52.119 Base-Backbone interact. energy: -0.524 local terms energy: -62.316102 where: bonds (distance) C4'-P energy: -12.827 bonds (distance) P-C4' energy: -13.735 flat angles C4'-P-C4' energy: -14.209 flat angles P-C4'-P energy: -9.093 tors. eta vs tors. theta energy: -12.452 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -151.488518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.488518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.488518 (E_RNA) where: Base-Base interactions energy: -86.672 where: short stacking energy: -42.232 Base-Backbone interact. energy: 4.084 local terms energy: -68.900695 where: bonds (distance) C4'-P energy: -13.564 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -15.262 flat angles P-C4'-P energy: -11.823 tors. eta vs tors. theta energy: -11.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -144.823559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.823559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.863597 (E_RNA) where: Base-Base interactions energy: -84.705 where: short stacking energy: -33.513 Base-Backbone interact. energy: -0.181 local terms energy: -59.977702 where: bonds (distance) C4'-P energy: -15.956 bonds (distance) P-C4' energy: -18.225 flat angles C4'-P-C4' energy: -12.791 flat angles P-C4'-P energy: -9.909 tors. eta vs tors. theta energy: -3.097 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: 5 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -127.970814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.970814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.064488 (E_RNA) where: Base-Base interactions energy: -72.949 where: short stacking energy: -36.754 Base-Backbone interact. energy: -0.089 local terms energy: -55.026924 where: bonds (distance) C4'-P energy: -11.361 bonds (distance) P-C4' energy: -12.300 flat angles C4'-P-C4' energy: -16.252 flat angles P-C4'-P energy: -6.101 tors. eta vs tors. theta energy: -9.014 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: 4 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -100.363096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.363096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.363096 (E_RNA) where: Base-Base interactions energy: -58.817 where: short stacking energy: -22.060 Base-Backbone interact. energy: -0.362 local terms energy: -41.184187 where: bonds (distance) C4'-P energy: -8.810 bonds (distance) P-C4' energy: -12.010 flat angles C4'-P-C4' energy: -11.396 flat angles P-C4'-P energy: -10.549 tors. eta vs tors. theta energy: 1.579 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: 1, replica: 10 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -234.971394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.971394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.186420 (E_RNA) where: Base-Base interactions energy: -159.941 where: short stacking energy: -58.311 Base-Backbone interact. energy: -0.237 local terms energy: -76.008282 where: bonds (distance) C4'-P energy: -17.392 bonds (distance) P-C4' energy: -19.116 flat angles C4'-P-C4' energy: -18.967 flat angles P-C4'-P energy: -5.690 tors. eta vs tors. theta energy: -14.843 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -237.543215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.543215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.274992 (E_RNA) where: Base-Base interactions energy: -168.685 where: short stacking energy: -57.566 Base-Backbone interact. energy: -0.430 local terms energy: -70.160916 where: bonds (distance) C4'-P energy: -15.227 bonds (distance) P-C4' energy: -14.690 flat angles C4'-P-C4' energy: -14.597 flat angles P-C4'-P energy: -10.262 tors. eta vs tors. theta energy: -15.384 Dist. restrs. and SS energy: 1.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -205.951279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.951279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.140391 (E_RNA) where: Base-Base interactions energy: -131.245 where: short stacking energy: -56.602 Base-Backbone interact. energy: -0.287 local terms energy: -74.608021 where: bonds (distance) C4'-P energy: -15.484 bonds (distance) P-C4' energy: -15.151 flat angles C4'-P-C4' energy: -13.863 flat angles P-C4'-P energy: -11.456 tors. eta vs tors. theta energy: -18.654 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -173.911820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.911820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.169087 (E_RNA) where: Base-Base interactions energy: -111.692 where: short stacking energy: -38.752 Base-Backbone interact. energy: -1.359 local terms energy: -61.118141 where: bonds (distance) C4'-P energy: -12.668 bonds (distance) P-C4' energy: -16.346 flat angles C4'-P-C4' energy: -16.443 flat angles P-C4'-P energy: -5.128 tors. eta vs tors. theta energy: -10.533 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -160.894660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.894660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.936739 (E_RNA) where: Base-Base interactions energy: -101.351 where: short stacking energy: -33.786 Base-Backbone interact. energy: -1.641 local terms energy: -57.945058 where: bonds (distance) C4'-P energy: -12.528 bonds (distance) P-C4' energy: -15.956 flat angles C4'-P-C4' energy: -14.177 flat angles P-C4'-P energy: -8.037 tors. eta vs tors. theta energy: -7.246 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: 6 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -157.023886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.023886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.329807 (E_RNA) where: Base-Base interactions energy: -92.465 where: short stacking energy: -48.212 Base-Backbone interact. energy: 1.824 local terms energy: -67.689339 where: bonds (distance) C4'-P energy: -14.412 bonds (distance) P-C4' energy: -16.904 flat angles C4'-P-C4' energy: -10.590 flat angles P-C4'-P energy: -11.104 tors. eta vs tors. theta energy: -14.680 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -139.118762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.118762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.361669 (E_RNA) where: Base-Base interactions energy: -78.279 where: short stacking energy: -38.578 Base-Backbone interact. energy: -0.165 local terms energy: -60.917408 where: bonds (distance) C4'-P energy: -12.943 bonds (distance) P-C4' energy: -17.839 flat angles C4'-P-C4' energy: -15.327 flat angles P-C4'-P energy: -9.707 tors. eta vs tors. theta energy: -5.102 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: 8, replica: 1 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -130.986128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.986128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.986128 (E_RNA) where: Base-Base interactions energy: -72.148 where: short stacking energy: -34.141 Base-Backbone interact. energy: -0.109 local terms energy: -58.729381 where: bonds (distance) C4'-P energy: -13.998 bonds (distance) P-C4' energy: -14.071 flat angles C4'-P-C4' energy: -12.472 flat angles P-C4'-P energy: -10.035 tors. eta vs tors. theta energy: -8.153 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: 9, replica: 4 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -126.620414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.620414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.071493 (E_RNA) where: Base-Base interactions energy: -74.336 where: short stacking energy: -28.246 Base-Backbone interact. energy: -0.247 local terms energy: -52.488187 where: bonds (distance) C4'-P energy: -16.084 bonds (distance) P-C4' energy: -14.864 flat angles C4'-P-C4' energy: -13.174 flat angles P-C4'-P energy: -4.775 tors. eta vs tors. theta energy: -3.591 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -126.929140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.929140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.196041 (E_RNA) where: Base-Base interactions energy: -75.819 where: short stacking energy: -32.802 Base-Backbone interact. energy: -0.100 local terms energy: -51.277769 where: bonds (distance) C4'-P energy: -13.027 bonds (distance) P-C4' energy: -13.844 flat angles C4'-P-C4' energy: -13.050 flat angles P-C4'-P energy: -5.726 tors. eta vs tors. theta energy: -5.631 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -235.780708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.780708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.517880 (E_RNA) where: Base-Base interactions energy: -169.382 where: short stacking energy: -61.436 Base-Backbone interact. energy: 1.054 local terms energy: -69.190108 where: bonds (distance) C4'-P energy: -14.497 bonds (distance) P-C4' energy: -16.696 flat angles C4'-P-C4' energy: -16.468 flat angles P-C4'-P energy: -10.070 tors. eta vs tors. theta energy: -11.459 Dist. restrs. and SS energy: 1.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -234.700001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.700001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.913146 (E_RNA) where: Base-Base interactions energy: -163.953 where: short stacking energy: -64.548 Base-Backbone interact. energy: -0.242 local terms energy: -72.718482 where: bonds (distance) C4'-P energy: -11.042 bonds (distance) P-C4' energy: -14.773 flat angles C4'-P-C4' energy: -17.904 flat angles P-C4'-P energy: -12.549 tors. eta vs tors. theta energy: -16.450 Dist. restrs. and SS energy: 2.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -209.761831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.761831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.872063 (E_RNA) where: Base-Base interactions energy: -140.843 where: short stacking energy: -63.752 Base-Backbone interact. energy: -0.108 local terms energy: -68.920832 where: bonds (distance) C4'-P energy: -10.987 bonds (distance) P-C4' energy: -14.328 flat angles C4'-P-C4' energy: -18.173 flat angles P-C4'-P energy: -9.584 tors. eta vs tors. theta energy: -15.848 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: 165 Temperature: 1.050000 Total energy: -185.697094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.697094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.743201 (E_RNA) where: Base-Base interactions energy: -118.261 where: short stacking energy: -36.514 Base-Backbone interact. energy: -0.126 local terms energy: -67.356530 where: bonds (distance) C4'-P energy: -14.279 bonds (distance) P-C4' energy: -17.376 flat angles C4'-P-C4' energy: -15.276 flat angles P-C4'-P energy: -8.508 tors. eta vs tors. theta energy: -11.918 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -196.368913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.368913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.444632 (E_RNA) where: Base-Base interactions energy: -129.831 where: short stacking energy: -54.822 Base-Backbone interact. energy: -0.414 local terms energy: -66.199645 where: bonds (distance) C4'-P energy: -13.947 bonds (distance) P-C4' energy: -17.132 flat angles C4'-P-C4' energy: -11.905 flat angles P-C4'-P energy: -9.509 tors. eta vs tors. theta energy: -13.706 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: 6, replica: 3 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -141.153372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.153372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.153372 (E_RNA) where: Base-Base interactions energy: -79.019 where: short stacking energy: -30.783 Base-Backbone interact. energy: -0.488 local terms energy: -61.646425 where: bonds (distance) C4'-P energy: -14.028 bonds (distance) P-C4' energy: -16.141 flat angles C4'-P-C4' energy: -14.196 flat angles P-C4'-P energy: -8.961 tors. eta vs tors. theta energy: -8.320 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: 7, replica: 6 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -158.903725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.903725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.549535 (E_RNA) where: Base-Base interactions energy: -101.521 where: short stacking energy: -42.346 Base-Backbone interact. energy: -0.026 local terms energy: -58.002292 where: bonds (distance) C4'-P energy: -12.068 bonds (distance) P-C4' energy: -11.439 flat angles C4'-P-C4' energy: -8.447 flat angles P-C4'-P energy: -11.893 tors. eta vs tors. theta energy: -14.156 Dist. restrs. and SS energy: 0.646 (S_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: -136.819693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.819693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.058606 (E_RNA) where: Base-Base interactions energy: -79.163 where: short stacking energy: -30.996 Base-Backbone interact. energy: -0.036 local terms energy: -57.860022 where: bonds (distance) C4'-P energy: -17.141 bonds (distance) P-C4' energy: -12.456 flat angles C4'-P-C4' energy: -11.863 flat angles P-C4'-P energy: -6.510 tors. eta vs tors. theta energy: -9.889 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: 9, replica: 4 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -126.253952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.253952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.520705 (E_RNA) where: Base-Base interactions energy: -75.889 where: short stacking energy: -38.353 Base-Backbone interact. energy: -0.235 local terms energy: -51.396786 where: bonds (distance) C4'-P energy: -11.861 bonds (distance) P-C4' energy: -15.110 flat angles C4'-P-C4' energy: -10.769 flat angles P-C4'-P energy: -10.893 tors. eta vs tors. theta energy: -2.764 Dist. restrs. and SS energy: 1.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -124.198219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.198219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.205177 (E_RNA) where: Base-Base interactions energy: -64.283 where: short stacking energy: -36.096 Base-Backbone interact. energy: -0.302 local terms energy: -59.619498 where: bonds (distance) C4'-P energy: -9.093 bonds (distance) P-C4' energy: -14.024 flat angles C4'-P-C4' energy: -15.675 flat angles P-C4'-P energy: -14.168 tors. eta vs tors. theta energy: -6.660 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: 2 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -247.820235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.820235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.075082 (E_RNA) where: Base-Base interactions energy: -169.396 where: short stacking energy: -62.282 Base-Backbone interact. energy: -0.168 local terms energy: -79.510785 where: bonds (distance) C4'-P energy: -17.587 bonds (distance) P-C4' energy: -17.004 flat angles C4'-P-C4' energy: -15.262 flat angles P-C4'-P energy: -10.636 tors. eta vs tors. theta energy: -19.022 Dist. restrs. and SS energy: 1.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -233.088662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.088662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.839141 (E_RNA) where: Base-Base interactions energy: -161.502 where: short stacking energy: -69.654 Base-Backbone interact. energy: 0.011 local terms energy: -73.347623 where: bonds (distance) C4'-P energy: -11.041 bonds (distance) P-C4' energy: -15.114 flat angles C4'-P-C4' energy: -18.054 flat angles P-C4'-P energy: -12.450 tors. eta vs tors. theta energy: -16.689 Dist. restrs. and SS energy: 1.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -194.188648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.188648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.527395 (E_RNA) where: Base-Base interactions energy: -122.139 where: short stacking energy: -54.744 Base-Backbone interact. energy: -0.170 local terms energy: -72.218483 where: bonds (distance) C4'-P energy: -15.265 bonds (distance) P-C4' energy: -18.422 flat angles C4'-P-C4' energy: -14.504 flat angles P-C4'-P energy: -11.059 tors. eta vs tors. theta energy: -12.968 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: 4, replica: 8 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -200.397716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.397716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.612010 (E_RNA) where: Base-Base interactions energy: -124.715 where: short stacking energy: -54.941 Base-Backbone interact. energy: -0.266 local terms energy: -75.631129 where: bonds (distance) C4'-P energy: -17.318 bonds (distance) P-C4' energy: -15.818 flat angles C4'-P-C4' energy: -16.515 flat angles P-C4'-P energy: -10.209 tors. eta vs tors. theta energy: -15.771 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -187.792007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.792007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.792007 (E_RNA) where: Base-Base interactions energy: -119.065 where: short stacking energy: -51.441 Base-Backbone interact. energy: -1.027 local terms energy: -67.700217 where: bonds (distance) C4'-P energy: -15.136 bonds (distance) P-C4' energy: -10.826 flat angles C4'-P-C4' energy: -16.186 flat angles P-C4'-P energy: -10.341 tors. eta vs tors. theta energy: -15.211 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: 6, replica: 3 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -151.837235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.837235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.837235 (E_RNA) where: Base-Base interactions energy: -85.355 where: short stacking energy: -39.261 Base-Backbone interact. energy: -0.122 local terms energy: -66.359727 where: bonds (distance) C4'-P energy: -16.390 bonds (distance) P-C4' energy: -16.474 flat angles C4'-P-C4' energy: -12.874 flat angles P-C4'-P energy: -11.258 tors. eta vs tors. theta energy: -9.364 Dist. restrs. and SS energy: -0.000 (S_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: -152.334249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.334249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.466745 (E_RNA) where: Base-Base interactions energy: -85.751 where: short stacking energy: -39.567 Base-Backbone interact. energy: -0.140 local terms energy: -66.575966 where: bonds (distance) C4'-P energy: -14.759 bonds (distance) P-C4' energy: -14.739 flat angles C4'-P-C4' energy: -16.421 flat angles P-C4'-P energy: -8.276 tors. eta vs tors. theta energy: -12.380 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -144.499923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.499923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.589538 (E_RNA) where: Base-Base interactions energy: -84.112 where: short stacking energy: -43.017 Base-Backbone interact. energy: -0.057 local terms energy: -60.420481 where: bonds (distance) C4'-P energy: -19.111 bonds (distance) P-C4' energy: -16.564 flat angles C4'-P-C4' energy: -4.079 flat angles P-C4'-P energy: -8.422 tors. eta vs tors. theta energy: -12.245 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: 9, replica: 5 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -123.072249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.072249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.164526 (E_RNA) where: Base-Base interactions energy: -74.965 where: short stacking energy: -40.629 Base-Backbone interact. energy: -0.211 local terms energy: -47.988323 where: bonds (distance) C4'-P energy: -11.623 bonds (distance) P-C4' energy: -14.425 flat angles C4'-P-C4' energy: -6.210 flat angles P-C4'-P energy: -8.343 tors. eta vs tors. theta energy: -7.388 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: 10, replica: 4 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -130.194450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.194450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.220420 (E_RNA) where: Base-Base interactions energy: -79.449 where: short stacking energy: -31.565 Base-Backbone interact. energy: -0.526 local terms energy: -50.245215 where: bonds (distance) C4'-P energy: -8.240 bonds (distance) P-C4' energy: -13.792 flat angles C4'-P-C4' energy: -15.637 flat angles P-C4'-P energy: -7.836 tors. eta vs tors. theta energy: -4.740 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: 2 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -233.416891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.416891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.722071 (E_RNA) where: Base-Base interactions energy: -157.537 where: short stacking energy: -64.207 Base-Backbone interact. energy: 0.228 local terms energy: -77.413252 where: bonds (distance) C4'-P energy: -16.900 bonds (distance) P-C4' energy: -17.522 flat angles C4'-P-C4' energy: -15.929 flat angles P-C4'-P energy: -12.791 tors. eta vs tors. theta energy: -14.271 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -237.843934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.843934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.157027 (E_RNA) where: Base-Base interactions energy: -164.248 where: short stacking energy: -59.770 Base-Backbone interact. energy: -0.743 local terms energy: -75.166095 where: bonds (distance) C4'-P energy: -13.779 bonds (distance) P-C4' energy: -16.544 flat angles C4'-P-C4' energy: -16.614 flat angles P-C4'-P energy: -11.561 tors. eta vs tors. theta energy: -16.669 Dist. restrs. and SS energy: 2.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -187.803434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.803434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.887367 (E_RNA) where: Base-Base interactions energy: -120.171 where: short stacking energy: -54.021 Base-Backbone interact. energy: -0.477 local terms energy: -67.239332 where: bonds (distance) C4'-P energy: -15.145 bonds (distance) P-C4' energy: -11.912 flat angles C4'-P-C4' energy: -17.200 flat angles P-C4'-P energy: -9.658 tors. eta vs tors. theta energy: -13.325 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -188.687152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.687152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.687152 (E_RNA) where: Base-Base interactions energy: -119.214 where: short stacking energy: -58.110 Base-Backbone interact. energy: 0.094 local terms energy: -69.568026 where: bonds (distance) C4'-P energy: -14.024 bonds (distance) P-C4' energy: -14.578 flat angles C4'-P-C4' energy: -15.897 flat angles P-C4'-P energy: -11.581 tors. eta vs tors. theta energy: -13.488 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: 5, replica: 8 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -211.615954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.615954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.615954 (E_RNA) where: Base-Base interactions energy: -141.633 where: short stacking energy: -60.820 Base-Backbone interact. energy: 0.201 local terms energy: -70.184171 where: bonds (distance) C4'-P energy: -15.982 bonds (distance) P-C4' energy: -16.435 flat angles C4'-P-C4' energy: -10.765 flat angles P-C4'-P energy: -6.568 tors. eta vs tors. theta energy: -20.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -156.672794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.672794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.087830 (E_RNA) where: Base-Base interactions energy: -94.152 where: short stacking energy: -46.444 Base-Backbone interact. energy: -0.077 local terms energy: -63.858575 where: bonds (distance) C4'-P energy: -13.141 bonds (distance) P-C4' energy: -17.583 flat angles C4'-P-C4' energy: -10.858 flat angles P-C4'-P energy: -9.563 tors. eta vs tors. theta energy: -12.713 Dist. restrs. and SS energy: 1.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -140.418039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.418039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.453770 (E_RNA) where: Base-Base interactions energy: -84.506 where: short stacking energy: -32.996 Base-Backbone interact. energy: -0.008 local terms energy: -55.939976 where: bonds (distance) C4'-P energy: -15.083 bonds (distance) P-C4' energy: -14.546 flat angles C4'-P-C4' energy: -13.994 flat angles P-C4'-P energy: -10.502 tors. eta vs tors. theta energy: -1.816 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -117.129483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.129483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.129483 (E_RNA) where: Base-Base interactions energy: -72.652 where: short stacking energy: -27.725 Base-Backbone interact. energy: -0.120 local terms energy: -44.357060 where: bonds (distance) C4'-P energy: -12.918 bonds (distance) P-C4' energy: -12.328 flat angles C4'-P-C4' energy: -10.528 flat angles P-C4'-P energy: -7.945 tors. eta vs tors. theta energy: -0.638 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: 9, replica: 6 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -127.814329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.814329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.032061 (E_RNA) where: Base-Base interactions energy: -67.510 where: short stacking energy: -35.702 Base-Backbone interact. energy: 1.547 local terms energy: -62.069357 where: bonds (distance) C4'-P energy: -13.451 bonds (distance) P-C4' energy: -15.464 flat angles C4'-P-C4' energy: -16.282 flat angles P-C4'-P energy: -12.449 tors. eta vs tors. theta energy: -4.423 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: 10, replica: 4 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -117.924097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.924097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.924097 (E_RNA) where: Base-Base interactions energy: -66.322 where: short stacking energy: -29.739 Base-Backbone interact. energy: -0.062 local terms energy: -51.539953 where: bonds (distance) C4'-P energy: -14.676 bonds (distance) P-C4' energy: -12.122 flat angles C4'-P-C4' energy: -5.802 flat angles P-C4'-P energy: -12.119 tors. eta vs tors. theta energy: -6.821 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: 1, replica: 10 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -240.450731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.450731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.839118 (E_RNA) where: Base-Base interactions energy: -168.146 where: short stacking energy: -62.395 Base-Backbone interact. energy: -0.357 local terms energy: -74.336373 where: bonds (distance) C4'-P energy: -18.315 bonds (distance) P-C4' energy: -15.569 flat angles C4'-P-C4' energy: -17.181 flat angles P-C4'-P energy: -7.447 tors. eta vs tors. theta energy: -15.824 Dist. restrs. and SS energy: 2.388 (S_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: 168 Temperature: 0.950000 Total energy: -226.891780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.891780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.871500 (E_RNA) where: Base-Base interactions energy: -169.148 where: short stacking energy: -60.425 Base-Backbone interact. energy: -0.313 local terms energy: -58.410759 where: bonds (distance) C4'-P energy: -12.194 bonds (distance) P-C4' energy: -15.623 flat angles C4'-P-C4' energy: -7.746 flat angles P-C4'-P energy: -8.738 tors. eta vs tors. theta energy: -14.109 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -203.366920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.366920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.379512 (E_RNA) where: Base-Base interactions energy: -131.750 where: short stacking energy: -47.073 Base-Backbone interact. energy: -0.357 local terms energy: -71.273251 where: bonds (distance) C4'-P energy: -17.587 bonds (distance) P-C4' energy: -15.589 flat angles C4'-P-C4' energy: -15.629 flat angles P-C4'-P energy: -9.926 tors. eta vs tors. theta energy: -12.542 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -186.446082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.446082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.446082 (E_RNA) where: Base-Base interactions energy: -118.330 where: short stacking energy: -42.493 Base-Backbone interact. energy: -0.604 local terms energy: -67.512610 where: bonds (distance) C4'-P energy: -11.526 bonds (distance) P-C4' energy: -16.745 flat angles C4'-P-C4' energy: -15.785 flat angles P-C4'-P energy: -9.774 tors. eta vs tors. theta energy: -13.682 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -186.517288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.517288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.517288 (E_RNA) where: Base-Base interactions energy: -118.895 where: short stacking energy: -57.403 Base-Backbone interact. energy: -0.360 local terms energy: -67.262051 where: bonds (distance) C4'-P energy: -8.649 bonds (distance) P-C4' energy: -14.741 flat angles C4'-P-C4' energy: -14.325 flat angles P-C4'-P energy: -14.628 tors. eta vs tors. theta energy: -14.919 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: 6, replica: 1 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -157.369002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.369002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.694672 (E_RNA) where: Base-Base interactions energy: -89.234 where: short stacking energy: -47.256 Base-Backbone interact. energy: 0.441 local terms energy: -69.901235 where: bonds (distance) C4'-P energy: -12.495 bonds (distance) P-C4' energy: -17.559 flat angles C4'-P-C4' energy: -16.688 flat angles P-C4'-P energy: -11.492 tors. eta vs tors. theta energy: -11.666 Dist. restrs. and SS energy: 1.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -147.916115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.916115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.916115 (E_RNA) where: Base-Base interactions energy: -91.493 where: short stacking energy: -28.287 Base-Backbone interact. energy: -0.199 local terms energy: -56.224095 where: bonds (distance) C4'-P energy: -15.918 bonds (distance) P-C4' energy: -14.635 flat angles C4'-P-C4' energy: -15.809 flat angles P-C4'-P energy: -5.787 tors. eta vs tors. theta energy: -4.076 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -146.727497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.727497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.727497 (E_RNA) where: Base-Base interactions energy: -89.790 where: short stacking energy: -40.562 Base-Backbone interact. energy: 1.331 local terms energy: -58.268378 where: bonds (distance) C4'-P energy: -12.226 bonds (distance) P-C4' energy: -18.805 flat angles C4'-P-C4' energy: -9.363 flat angles P-C4'-P energy: -9.235 tors. eta vs tors. theta energy: -8.639 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -137.688805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.688805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.006910 (E_RNA) where: Base-Base interactions energy: -91.762 where: short stacking energy: -36.268 Base-Backbone interact. energy: -0.325 local terms energy: -47.919301 where: bonds (distance) C4'-P energy: -8.791 bonds (distance) P-C4' energy: -15.039 flat angles C4'-P-C4' energy: -6.065 flat angles P-C4'-P energy: -10.791 tors. eta vs tors. theta energy: -7.233 Dist. restrs. and SS energy: 2.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -125.332469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.332469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.332469 (E_RNA) where: Base-Base interactions energy: -65.257 where: short stacking energy: -32.647 Base-Backbone interact. energy: -0.089 local terms energy: -59.986549 where: bonds (distance) C4'-P energy: -16.621 bonds (distance) P-C4' energy: -17.468 flat angles C4'-P-C4' energy: -11.383 flat angles P-C4'-P energy: -9.964 tors. eta vs tors. theta energy: -4.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -235.767024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.767024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.463627 (E_RNA) where: Base-Base interactions energy: -165.129 where: short stacking energy: -63.111 Base-Backbone interact. energy: -0.509 local terms energy: -72.824806 where: bonds (distance) C4'-P energy: -16.978 bonds (distance) P-C4' energy: -18.054 flat angles C4'-P-C4' energy: -13.338 flat angles P-C4'-P energy: -5.290 tors. eta vs tors. theta energy: -19.164 Dist. restrs. and SS energy: 2.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -224.486577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.486577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.503372 (E_RNA) where: Base-Base interactions energy: -156.386 where: short stacking energy: -60.636 Base-Backbone interact. energy: -0.259 local terms energy: -68.858364 where: bonds (distance) C4'-P energy: -13.219 bonds (distance) P-C4' energy: -15.148 flat angles C4'-P-C4' energy: -12.597 flat angles P-C4'-P energy: -13.676 tors. eta vs tors. theta energy: -14.218 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -209.107572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.107572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.107572 (E_RNA) where: Base-Base interactions energy: -136.547 where: short stacking energy: -59.322 Base-Backbone interact. energy: -0.067 local terms energy: -72.493067 where: bonds (distance) C4'-P energy: -14.806 bonds (distance) P-C4' energy: -14.856 flat angles C4'-P-C4' energy: -16.394 flat angles P-C4'-P energy: -12.572 tors. eta vs tors. theta energy: -13.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -177.968383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.968383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.968383 (E_RNA) where: Base-Base interactions energy: -112.753 where: short stacking energy: -49.438 Base-Backbone interact. energy: -0.282 local terms energy: -64.932986 where: bonds (distance) C4'-P energy: -10.075 bonds (distance) P-C4' energy: -15.169 flat angles C4'-P-C4' energy: -15.395 flat angles P-C4'-P energy: -14.241 tors. eta vs tors. theta energy: -10.053 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: 5, replica: 8 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -195.683755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.683755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.779406 (E_RNA) where: Base-Base interactions energy: -138.739 where: short stacking energy: -53.017 Base-Backbone interact. energy: -0.152 local terms energy: -56.888503 where: bonds (distance) C4'-P energy: -12.165 bonds (distance) P-C4' energy: -14.825 flat angles C4'-P-C4' energy: -12.191 flat angles P-C4'-P energy: -9.833 tors. eta vs tors. theta energy: -7.875 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -156.335097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.335097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.420118 (E_RNA) where: Base-Base interactions energy: -91.696 where: short stacking energy: -58.167 Base-Backbone interact. energy: -0.055 local terms energy: -64.669369 where: bonds (distance) C4'-P energy: -11.249 bonds (distance) P-C4' energy: -15.469 flat angles C4'-P-C4' energy: -16.082 flat angles P-C4'-P energy: -8.071 tors. eta vs tors. theta energy: -13.798 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -143.499200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.499200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.499200 (E_RNA) where: Base-Base interactions energy: -82.194 where: short stacking energy: -38.817 Base-Backbone interact. energy: 0.072 local terms energy: -61.377649 where: bonds (distance) C4'-P energy: -14.346 bonds (distance) P-C4' energy: -13.965 flat angles C4'-P-C4' energy: -11.105 flat angles P-C4'-P energy: -9.599 tors. eta vs tors. theta energy: -12.363 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: 8, replica: 3 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -143.961194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.961194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.005379 (E_RNA) where: Base-Base interactions energy: -89.995 where: short stacking energy: -50.343 Base-Backbone interact. energy: -0.824 local terms energy: -53.186643 where: bonds (distance) C4'-P energy: -12.225 bonds (distance) P-C4' energy: -12.559 flat angles C4'-P-C4' energy: -10.973 flat angles P-C4'-P energy: -8.205 tors. eta vs tors. theta energy: -9.225 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: 4 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -134.844055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.844055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.844055 (E_RNA) where: Base-Base interactions energy: -84.643 where: short stacking energy: -36.225 Base-Backbone interact. energy: -0.031 local terms energy: -50.170489 where: bonds (distance) C4'-P energy: -15.455 bonds (distance) P-C4' energy: -14.546 flat angles C4'-P-C4' energy: -11.633 flat angles P-C4'-P energy: -4.055 tors. eta vs tors. theta energy: -4.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -126.095415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.095415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.095415 (E_RNA) where: Base-Base interactions energy: -72.519 where: short stacking energy: -30.348 Base-Backbone interact. energy: 1.190 local terms energy: -54.766246 where: bonds (distance) C4'-P energy: -12.461 bonds (distance) P-C4' energy: -14.474 flat angles C4'-P-C4' energy: -14.048 flat angles P-C4'-P energy: -9.631 tors. eta vs tors. theta energy: -4.153 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: 1, replica: 2 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -231.190062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.190062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.111675 (E_RNA) where: Base-Base interactions energy: -164.408 where: short stacking energy: -56.362 Base-Backbone interact. energy: -0.464 local terms energy: -68.238790 where: bonds (distance) C4'-P energy: -14.637 bonds (distance) P-C4' energy: -14.813 flat angles C4'-P-C4' energy: -15.419 flat angles P-C4'-P energy: -9.683 tors. eta vs tors. theta energy: -13.687 Dist. restrs. and SS energy: 1.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -235.420253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.420253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.192620 (E_RNA) where: Base-Base interactions energy: -164.192 where: short stacking energy: -59.505 Base-Backbone interact. energy: -0.227 local terms energy: -72.774069 where: bonds (distance) C4'-P energy: -16.791 bonds (distance) P-C4' energy: -15.635 flat angles C4'-P-C4' energy: -15.102 flat angles P-C4'-P energy: -7.691 tors. eta vs tors. theta energy: -17.555 Dist. restrs. and SS energy: 1.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -208.283077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.283077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.283077 (E_RNA) where: Base-Base interactions energy: -138.146 where: short stacking energy: -54.241 Base-Backbone interact. energy: -0.563 local terms energy: -69.573924 where: bonds (distance) C4'-P energy: -19.760 bonds (distance) P-C4' energy: -13.626 flat angles C4'-P-C4' energy: -13.848 flat angles P-C4'-P energy: -7.503 tors. eta vs tors. theta energy: -14.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -176.558758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.558758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.558758 (E_RNA) where: Base-Base interactions energy: -119.550 where: short stacking energy: -45.186 Base-Backbone interact. energy: -1.078 local terms energy: -55.930990 where: bonds (distance) C4'-P energy: -12.398 bonds (distance) P-C4' energy: -11.030 flat angles C4'-P-C4' energy: -15.946 flat angles P-C4'-P energy: -6.841 tors. eta vs tors. theta energy: -9.717 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -192.650217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.650217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.653429 (E_RNA) where: Base-Base interactions energy: -127.350 where: short stacking energy: -56.891 Base-Backbone interact. energy: -0.237 local terms energy: -65.066291 where: bonds (distance) C4'-P energy: -16.510 bonds (distance) P-C4' energy: -15.193 flat angles C4'-P-C4' energy: -15.143 flat angles P-C4'-P energy: -7.150 tors. eta vs tors. theta energy: -11.070 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: 1 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -140.988785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.988785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.208811 (E_RNA) where: Base-Base interactions energy: -81.743 where: short stacking energy: -46.116 Base-Backbone interact. energy: -0.281 local terms energy: -59.185366 where: bonds (distance) C4'-P energy: -10.446 bonds (distance) P-C4' energy: -18.640 flat angles C4'-P-C4' energy: -13.674 flat angles P-C4'-P energy: -4.514 tors. eta vs tors. theta energy: -11.911 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: 7, replica: 5 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -145.514499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.514499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.514499 (E_RNA) where: Base-Base interactions energy: -92.754 where: short stacking energy: -32.455 Base-Backbone interact. energy: -0.734 local terms energy: -52.026617 where: bonds (distance) C4'-P energy: -12.823 bonds (distance) P-C4' energy: -17.466 flat angles C4'-P-C4' energy: -10.467 flat angles P-C4'-P energy: -9.324 tors. eta vs tors. theta energy: -1.947 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -133.444502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.444502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.447346 (E_RNA) where: Base-Base interactions energy: -76.374 where: short stacking energy: -41.882 Base-Backbone interact. energy: -0.617 local terms energy: -56.456266 where: bonds (distance) C4'-P energy: -10.549 bonds (distance) P-C4' energy: -17.105 flat angles C4'-P-C4' energy: -13.611 flat angles P-C4'-P energy: -7.653 tors. eta vs tors. theta energy: -7.538 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -127.275404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.275404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.275404 (E_RNA) where: Base-Base interactions energy: -76.771 where: short stacking energy: -33.090 Base-Backbone interact. energy: -0.410 local terms energy: -50.093957 where: bonds (distance) C4'-P energy: -11.316 bonds (distance) P-C4' energy: -15.923 flat angles C4'-P-C4' energy: -12.482 flat angles P-C4'-P energy: -3.625 tors. eta vs tors. theta energy: -6.748 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: 10, replica: 4 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -110.975976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.975976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.975976 (E_RNA) where: Base-Base interactions energy: -58.151 where: short stacking energy: -30.300 Base-Backbone interact. energy: 1.056 local terms energy: -53.881536 where: bonds (distance) C4'-P energy: -16.386 bonds (distance) P-C4' energy: -15.566 flat angles C4'-P-C4' energy: -12.416 flat angles P-C4'-P energy: -5.294 tors. eta vs tors. theta energy: -4.219 Dist. restrs. and SS energy: 0.000 (S_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: 171 Temperature: 0.900000 Total energy: -234.552326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.552326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.852308 (E_RNA) where: Base-Base interactions energy: -166.444 where: short stacking energy: -70.045 Base-Backbone interact. energy: -0.310 local terms energy: -69.099073 where: bonds (distance) C4'-P energy: -16.845 bonds (distance) P-C4' energy: -15.110 flat angles C4'-P-C4' energy: -13.313 flat angles P-C4'-P energy: -8.046 tors. eta vs tors. theta energy: -15.785 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -231.300052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.300052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.367209 (E_RNA) where: Base-Base interactions energy: -164.656 where: short stacking energy: -59.097 Base-Backbone interact. energy: -0.399 local terms energy: -67.312019 where: bonds (distance) C4'-P energy: -15.500 bonds (distance) P-C4' energy: -16.253 flat angles C4'-P-C4' energy: -14.965 flat angles P-C4'-P energy: -11.579 tors. eta vs tors. theta energy: -9.016 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -215.961490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.961490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.961490 (E_RNA) where: Base-Base interactions energy: -143.495 where: short stacking energy: -62.954 Base-Backbone interact. energy: -0.161 local terms energy: -72.305771 where: bonds (distance) C4'-P energy: -15.881 bonds (distance) P-C4' energy: -14.962 flat angles C4'-P-C4' energy: -15.705 flat angles P-C4'-P energy: -11.135 tors. eta vs tors. theta energy: -14.623 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: 4, replica: 8 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -184.775163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.775163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.775163 (E_RNA) where: Base-Base interactions energy: -121.277 where: short stacking energy: -44.118 Base-Backbone interact. energy: -0.153 local terms energy: -63.344643 where: bonds (distance) C4'-P energy: -14.711 bonds (distance) P-C4' energy: -17.696 flat angles C4'-P-C4' energy: -12.045 flat angles P-C4'-P energy: -6.711 tors. eta vs tors. theta energy: -12.181 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: 5, replica: 9 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -156.298634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.298634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.300637 (E_RNA) where: Base-Base interactions energy: -94.712 where: short stacking energy: -50.631 Base-Backbone interact. energy: -0.124 local terms energy: -61.465321 where: bonds (distance) C4'-P energy: -13.365 bonds (distance) P-C4' energy: -11.754 flat angles C4'-P-C4' energy: -16.068 flat angles P-C4'-P energy: -8.804 tors. eta vs tors. theta energy: -11.475 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: 171 Temperature: 1.150000 Total energy: -157.156240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.156240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.236059 (E_RNA) where: Base-Base interactions energy: -90.370 where: short stacking energy: -48.374 Base-Backbone interact. energy: -0.147 local terms energy: -66.719221 where: bonds (distance) C4'-P energy: -15.633 bonds (distance) P-C4' energy: -9.894 flat angles C4'-P-C4' energy: -15.107 flat angles P-C4'-P energy: -9.511 tors. eta vs tors. theta energy: -16.575 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: 171 Temperature: 1.200000 Total energy: -149.483111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.483111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.436994 (E_RNA) where: Base-Base interactions energy: -92.673 where: short stacking energy: -41.035 Base-Backbone interact. energy: 0.095 local terms energy: -57.858998 where: bonds (distance) C4'-P energy: -9.875 bonds (distance) P-C4' energy: -6.692 flat angles C4'-P-C4' energy: -13.555 flat angles P-C4'-P energy: -11.256 tors. eta vs tors. theta energy: -16.480 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -125.011816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.011816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.115436 (E_RNA) where: Base-Base interactions energy: -64.584 where: short stacking energy: -33.241 Base-Backbone interact. energy: -0.560 local terms energy: -59.971616 where: bonds (distance) C4'-P energy: -11.981 bonds (distance) P-C4' energy: -16.689 flat angles C4'-P-C4' energy: -14.879 flat angles P-C4'-P energy: -11.469 tors. eta vs tors. theta energy: -4.954 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -135.476232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.476232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.534625 (E_RNA) where: Base-Base interactions energy: -79.638 where: short stacking energy: -41.754 Base-Backbone interact. energy: -0.093 local terms energy: -55.803340 where: bonds (distance) C4'-P energy: -14.424 bonds (distance) P-C4' energy: -15.934 flat angles C4'-P-C4' energy: -10.683 flat angles P-C4'-P energy: -4.457 tors. eta vs tors. theta energy: -10.306 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: 171 Temperature: 1.350000 Total energy: -127.527918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.527918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.763444 (E_RNA) where: Base-Base interactions energy: -71.395 where: short stacking energy: -24.378 Base-Backbone interact. energy: -0.093 local terms energy: -56.275982 where: bonds (distance) C4'-P energy: -12.442 bonds (distance) P-C4' energy: -18.451 flat angles C4'-P-C4' energy: -14.518 flat angles P-C4'-P energy: -5.945 tors. eta vs tors. theta energy: -4.920 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: 1, replica: 10 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -229.936752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.936752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.632027 (E_RNA) where: Base-Base interactions energy: -158.711 where: short stacking energy: -68.489 Base-Backbone interact. energy: -0.267 local terms energy: -72.653897 where: bonds (distance) C4'-P energy: -14.622 bonds (distance) P-C4' energy: -18.520 flat angles C4'-P-C4' energy: -15.948 flat angles P-C4'-P energy: -9.225 tors. eta vs tors. theta energy: -14.339 Dist. restrs. and SS energy: 1.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -230.550299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.550299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.264967 (E_RNA) where: Base-Base interactions energy: -160.779 where: short stacking energy: -63.634 Base-Backbone interact. energy: -0.213 local terms energy: -71.272972 where: bonds (distance) C4'-P energy: -12.696 bonds (distance) P-C4' energy: -16.598 flat angles C4'-P-C4' energy: -14.019 flat angles P-C4'-P energy: -10.539 tors. eta vs tors. theta energy: -17.421 Dist. restrs. and SS energy: 1.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -175.931142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.931142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.219917 (E_RNA) where: Base-Base interactions energy: -107.197 where: short stacking energy: -51.934 Base-Backbone interact. energy: -0.227 local terms energy: -69.795680 where: bonds (distance) C4'-P energy: -12.417 bonds (distance) P-C4' energy: -16.935 flat angles C4'-P-C4' energy: -15.735 flat angles P-C4'-P energy: -10.836 tors. eta vs tors. theta energy: -13.873 Dist. restrs. and SS energy: 1.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -177.455578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.455578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.568903 (E_RNA) where: Base-Base interactions energy: -114.537 where: short stacking energy: -50.901 Base-Backbone interact. energy: 0.089 local terms energy: -63.121145 where: bonds (distance) C4'-P energy: -13.766 bonds (distance) P-C4' energy: -15.454 flat angles C4'-P-C4' energy: -11.800 flat angles P-C4'-P energy: -11.012 tors. eta vs tors. theta energy: -11.089 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: 5, replica: 5 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -164.793851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.793851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.911519 (E_RNA) where: Base-Base interactions energy: -92.322 where: short stacking energy: -44.922 Base-Backbone interact. energy: -0.034 local terms energy: -72.555506 where: bonds (distance) C4'-P energy: -12.458 bonds (distance) P-C4' energy: -16.610 flat angles C4'-P-C4' energy: -15.130 flat angles P-C4'-P energy: -13.871 tors. eta vs tors. theta energy: -14.486 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: 6, replica: 9 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -152.107825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.107825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.107825 (E_RNA) where: Base-Base interactions energy: -83.757 where: short stacking energy: -40.177 Base-Backbone interact. energy: -0.415 local terms energy: -67.935756 where: bonds (distance) C4'-P energy: -15.605 bonds (distance) P-C4' energy: -15.461 flat angles C4'-P-C4' energy: -17.876 flat angles P-C4'-P energy: -9.365 tors. eta vs tors. theta energy: -9.630 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: 7, replica: 1 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -156.813970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.813970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.923217 (E_RNA) where: Base-Base interactions energy: -100.684 where: short stacking energy: -45.029 Base-Backbone interact. energy: 0.366 local terms energy: -56.604261 where: bonds (distance) C4'-P energy: -7.178 bonds (distance) P-C4' energy: -17.215 flat angles C4'-P-C4' energy: -10.501 flat angles P-C4'-P energy: -6.842 tors. eta vs tors. theta energy: -14.867 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -136.920951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.920951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.085450 (E_RNA) where: Base-Base interactions energy: -73.110 where: short stacking energy: -44.808 Base-Backbone interact. energy: 0.379 local terms energy: -64.354693 where: bonds (distance) C4'-P energy: -15.096 bonds (distance) P-C4' energy: -13.723 flat angles C4'-P-C4' energy: -14.014 flat angles P-C4'-P energy: -10.004 tors. eta vs tors. theta energy: -11.518 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: 3 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -132.253885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.253885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.258399 (E_RNA) where: Base-Base interactions energy: -78.065 where: short stacking energy: -35.480 Base-Backbone interact. energy: -0.686 local terms energy: -53.507459 where: bonds (distance) C4'-P energy: -15.981 bonds (distance) P-C4' energy: -15.063 flat angles C4'-P-C4' energy: -13.043 flat angles P-C4'-P energy: -5.779 tors. eta vs tors. theta energy: -3.641 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: 4 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -129.330613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.330613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.330613 (E_RNA) where: Base-Base interactions energy: -74.444 where: short stacking energy: -36.698 Base-Backbone interact. energy: -0.709 local terms energy: -54.177258 where: bonds (distance) C4'-P energy: -9.718 bonds (distance) P-C4' energy: -12.774 flat angles C4'-P-C4' energy: -13.495 flat angles P-C4'-P energy: -10.303 tors. eta vs tors. theta energy: -7.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -227.974239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.974239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.098658 (E_RNA) where: Base-Base interactions energy: -156.589 where: short stacking energy: -67.504 Base-Backbone interact. energy: 0.034 local terms energy: -72.544035 where: bonds (distance) C4'-P energy: -16.847 bonds (distance) P-C4' energy: -17.179 flat angles C4'-P-C4' energy: -15.976 flat angles P-C4'-P energy: -9.767 tors. eta vs tors. theta energy: -12.776 Dist. restrs. and SS energy: 1.124 (S_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: 173 Temperature: 0.950000 Total energy: -235.697159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.697159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.917706 (E_RNA) where: Base-Base interactions energy: -160.460 where: short stacking energy: -62.760 Base-Backbone interact. energy: -0.400 local terms energy: -76.057038 where: bonds (distance) C4'-P energy: -15.604 bonds (distance) P-C4' energy: -13.089 flat angles C4'-P-C4' energy: -17.887 flat angles P-C4'-P energy: -11.336 tors. eta vs tors. theta energy: -18.141 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -186.738870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.738870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.901237 (E_RNA) where: Base-Base interactions energy: -122.822 where: short stacking energy: -41.030 Base-Backbone interact. energy: -0.795 local terms energy: -63.283962 where: bonds (distance) C4'-P energy: -15.701 bonds (distance) P-C4' energy: -19.574 flat angles C4'-P-C4' energy: -11.671 flat angles P-C4'-P energy: -8.431 tors. eta vs tors. theta energy: -7.908 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: 4, replica: 5 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -175.460215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.460215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.495442 (E_RNA) where: Base-Base interactions energy: -107.625 where: short stacking energy: -48.888 Base-Backbone interact. energy: -0.461 local terms energy: -67.409026 where: bonds (distance) C4'-P energy: -15.065 bonds (distance) P-C4' energy: -13.847 flat angles C4'-P-C4' energy: -18.297 flat angles P-C4'-P energy: -8.709 tors. eta vs tors. theta energy: -11.491 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -172.034394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.034394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.146008 (E_RNA) where: Base-Base interactions energy: -105.570 where: short stacking energy: -44.829 Base-Backbone interact. energy: -0.114 local terms energy: -66.461998 where: bonds (distance) C4'-P energy: -13.890 bonds (distance) P-C4' energy: -16.831 flat angles C4'-P-C4' energy: -11.605 flat angles P-C4'-P energy: -10.078 tors. eta vs tors. theta energy: -14.058 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -166.694574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.694574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.903860 (E_RNA) where: Base-Base interactions energy: -105.054 where: short stacking energy: -44.662 Base-Backbone interact. energy: -0.939 local terms energy: -60.911045 where: bonds (distance) C4'-P energy: -13.116 bonds (distance) P-C4' energy: -12.060 flat angles C4'-P-C4' energy: -17.187 flat angles P-C4'-P energy: -9.036 tors. eta vs tors. theta energy: -9.513 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: 7, replica: 9 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -131.980511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.980511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.980511 (E_RNA) where: Base-Base interactions energy: -70.034 where: short stacking energy: -34.148 Base-Backbone interact. energy: -1.136 local terms energy: -60.810452 where: bonds (distance) C4'-P energy: -17.231 bonds (distance) P-C4' energy: -18.147 flat angles C4'-P-C4' energy: -12.317 flat angles P-C4'-P energy: -6.230 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: 8, replica: 6 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -142.915457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.915457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.925021 (E_RNA) where: Base-Base interactions energy: -92.719 where: short stacking energy: -42.096 Base-Backbone interact. energy: -0.385 local terms energy: -49.821017 where: bonds (distance) C4'-P energy: -12.409 bonds (distance) P-C4' energy: -4.447 flat angles C4'-P-C4' energy: -10.829 flat angles P-C4'-P energy: -11.436 tors. eta vs tors. theta energy: -10.700 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: 173 Temperature: 1.300000 Total energy: -159.448423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.448423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.448423 (E_RNA) where: Base-Base interactions energy: -97.620 where: short stacking energy: -47.433 Base-Backbone interact. energy: -0.118 local terms energy: -61.710803 where: bonds (distance) C4'-P energy: -15.112 bonds (distance) P-C4' energy: -16.939 flat angles C4'-P-C4' energy: -8.842 flat angles P-C4'-P energy: -8.406 tors. eta vs tors. theta energy: -12.413 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -134.315817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.315817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.315817 (E_RNA) where: Base-Base interactions energy: -74.992 where: short stacking energy: -45.003 Base-Backbone interact. energy: -0.312 local terms energy: -59.011561 where: bonds (distance) C4'-P energy: -14.260 bonds (distance) P-C4' energy: -13.581 flat angles C4'-P-C4' energy: -15.806 flat angles P-C4'-P energy: -7.337 tors. eta vs tors. theta energy: -8.028 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: 1, replica: 10 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -231.077905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.077905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.040431 (E_RNA) where: Base-Base interactions energy: -162.321 where: short stacking energy: -71.700 Base-Backbone interact. energy: -0.215 local terms energy: -70.504161 where: bonds (distance) C4'-P energy: -14.864 bonds (distance) P-C4' energy: -17.619 flat angles C4'-P-C4' energy: -15.283 flat angles P-C4'-P energy: -9.929 tors. eta vs tors. theta energy: -12.809 Dist. restrs. and SS energy: 1.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -230.849506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.849506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.798427 (E_RNA) where: Base-Base interactions energy: -165.354 where: short stacking energy: -63.449 Base-Backbone interact. energy: -0.175 local terms energy: -67.269596 where: bonds (distance) C4'-P energy: -11.895 bonds (distance) P-C4' energy: -15.926 flat angles C4'-P-C4' energy: -11.721 flat angles P-C4'-P energy: -10.364 tors. eta vs tors. theta energy: -17.363 Dist. restrs. and SS energy: 1.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -178.754255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.754255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.842513 (E_RNA) where: Base-Base interactions energy: -106.096 where: short stacking energy: -47.451 Base-Backbone interact. energy: 2.271 local terms energy: -75.016950 where: bonds (distance) C4'-P energy: -15.534 bonds (distance) P-C4' energy: -16.805 flat angles C4'-P-C4' energy: -18.762 flat angles P-C4'-P energy: -11.058 tors. eta vs tors. theta energy: -12.858 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: 4, replica: 8 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -194.826920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.826920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.905747 (E_RNA) where: Base-Base interactions energy: -129.448 where: short stacking energy: -58.889 Base-Backbone interact. energy: -0.195 local terms energy: -65.261860 where: bonds (distance) C4'-P energy: -12.830 bonds (distance) P-C4' energy: -14.811 flat angles C4'-P-C4' energy: -13.163 flat angles P-C4'-P energy: -10.992 tors. eta vs tors. theta energy: -13.465 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: 1 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -158.189783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.189783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.264712 (E_RNA) where: Base-Base interactions energy: -93.813 where: short stacking energy: -47.031 Base-Backbone interact. energy: -0.007 local terms energy: -64.445250 where: bonds (distance) C4'-P energy: -15.555 bonds (distance) P-C4' energy: -11.987 flat angles C4'-P-C4' energy: -14.115 flat angles P-C4'-P energy: -10.474 tors. eta vs tors. theta energy: -12.315 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: 7 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -177.255643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.255643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.272829 (E_RNA) where: Base-Base interactions energy: -125.445 where: short stacking energy: -50.674 Base-Backbone interact. energy: -0.545 local terms energy: -51.283021 where: bonds (distance) C4'-P energy: -14.992 bonds (distance) P-C4' energy: -12.103 flat angles C4'-P-C4' energy: -3.713 flat angles P-C4'-P energy: -8.804 tors. eta vs tors. theta energy: -11.670 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -150.146141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.146141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.202139 (E_RNA) where: Base-Base interactions energy: -90.691 where: short stacking energy: -46.999 Base-Backbone interact. energy: -0.025 local terms energy: -62.485963 where: bonds (distance) C4'-P energy: -17.493 bonds (distance) P-C4' energy: -12.163 flat angles C4'-P-C4' energy: -12.772 flat angles P-C4'-P energy: -10.906 tors. eta vs tors. theta energy: -9.152 Dist. restrs. and SS energy: 3.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -145.933116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.933116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.787748 (E_RNA) where: Base-Base interactions energy: -84.383 where: short stacking energy: -36.363 Base-Backbone interact. energy: -0.421 local terms energy: -61.983235 where: bonds (distance) C4'-P energy: -13.795 bonds (distance) P-C4' energy: -17.639 flat angles C4'-P-C4' energy: -11.407 flat angles P-C4'-P energy: -6.571 tors. eta vs tors. theta energy: -12.571 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -126.248203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.248203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.260291 (E_RNA) where: Base-Base interactions energy: -76.453 where: short stacking energy: -27.863 Base-Backbone interact. energy: -0.338 local terms energy: -49.470110 where: bonds (distance) C4'-P energy: -14.477 bonds (distance) P-C4' energy: -14.193 flat angles C4'-P-C4' energy: -11.928 flat angles P-C4'-P energy: -7.223 tors. eta vs tors. theta energy: -1.649 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: 174 Temperature: 1.350000 Total energy: -136.992298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.992298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.992298 (E_RNA) where: Base-Base interactions energy: -84.510 where: short stacking energy: -37.541 Base-Backbone interact. energy: -0.059 local terms energy: -52.423194 where: bonds (distance) C4'-P energy: -13.111 bonds (distance) P-C4' energy: -13.129 flat angles C4'-P-C4' energy: -10.295 flat angles P-C4'-P energy: -7.527 tors. eta vs tors. theta energy: -8.362 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: 1, replica: 10 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -243.181157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.181157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.632125 (E_RNA) where: Base-Base interactions energy: -169.894 where: short stacking energy: -63.960 Base-Backbone interact. energy: -0.403 local terms energy: -74.335269 where: bonds (distance) C4'-P energy: -15.819 bonds (distance) P-C4' energy: -16.959 flat angles C4'-P-C4' energy: -15.532 flat angles P-C4'-P energy: -10.986 tors. eta vs tors. theta energy: -15.039 Dist. restrs. and SS energy: 1.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -226.272938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.272938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.755263 (E_RNA) where: Base-Base interactions energy: -157.382 where: short stacking energy: -61.785 Base-Backbone interact. energy: -0.304 local terms energy: -70.069152 where: bonds (distance) C4'-P energy: -11.369 bonds (distance) P-C4' energy: -16.685 flat angles C4'-P-C4' energy: -16.597 flat angles P-C4'-P energy: -9.551 tors. eta vs tors. theta energy: -15.867 Dist. restrs. and SS energy: 1.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -175.378548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.378548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.565920 (E_RNA) where: Base-Base interactions energy: -98.012 where: short stacking energy: -56.262 Base-Backbone interact. energy: -0.011 local terms energy: -78.542734 where: bonds (distance) C4'-P energy: -16.118 bonds (distance) P-C4' energy: -15.545 flat angles C4'-P-C4' energy: -15.616 flat angles P-C4'-P energy: -14.746 tors. eta vs tors. theta energy: -16.518 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -195.394851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.394851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.599552 (E_RNA) where: Base-Base interactions energy: -126.685 where: short stacking energy: -42.874 Base-Backbone interact. energy: -0.318 local terms energy: -68.596654 where: bonds (distance) C4'-P energy: -15.074 bonds (distance) P-C4' energy: -15.952 flat angles C4'-P-C4' energy: -11.445 flat angles P-C4'-P energy: -12.292 tors. eta vs tors. theta energy: -13.834 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -163.755987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.755987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.022254 (E_RNA) where: Base-Base interactions energy: -101.789 where: short stacking energy: -46.640 Base-Backbone interact. energy: -0.015 local terms energy: -62.218385 where: bonds (distance) C4'-P energy: -15.170 bonds (distance) P-C4' energy: -13.931 flat angles C4'-P-C4' energy: -13.007 flat angles P-C4'-P energy: -12.264 tors. eta vs tors. theta energy: -7.847 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -185.539409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.539409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.574729 (E_RNA) where: Base-Base interactions energy: -114.752 where: short stacking energy: -52.182 Base-Backbone interact. energy: -0.797 local terms energy: -70.025543 where: bonds (distance) C4'-P energy: -12.786 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -17.590 flat angles P-C4'-P energy: -10.468 tors. eta vs tors. theta energy: -14.705 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: 175 Temperature: 1.200000 Total energy: -170.360271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.360271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.399879 (E_RNA) where: Base-Base interactions energy: -103.488 where: short stacking energy: -47.834 Base-Backbone interact. energy: -0.127 local terms energy: -66.785438 where: bonds (distance) C4'-P energy: -12.649 bonds (distance) P-C4' energy: -13.598 flat angles C4'-P-C4' energy: -13.736 flat angles P-C4'-P energy: -12.912 tors. eta vs tors. theta energy: -13.892 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: 175 Temperature: 1.250000 Total energy: -128.264531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.264531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.419187 (E_RNA) where: Base-Base interactions energy: -71.432 where: short stacking energy: -29.770 Base-Backbone interact. energy: 0.692 local terms energy: -57.679371 where: bonds (distance) C4'-P energy: -15.555 bonds (distance) P-C4' energy: -10.603 flat angles C4'-P-C4' energy: -14.349 flat angles P-C4'-P energy: -8.447 tors. eta vs tors. theta energy: -8.726 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: 9, replica: 9 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -129.920211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.920211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.196510 (E_RNA) where: Base-Base interactions energy: -67.230 where: short stacking energy: -35.873 Base-Backbone interact. energy: -0.101 local terms energy: -62.865153 where: bonds (distance) C4'-P energy: -15.339 bonds (distance) P-C4' energy: -17.460 flat angles C4'-P-C4' energy: -13.478 flat angles P-C4'-P energy: -6.717 tors. eta vs tors. theta energy: -9.872 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: 10, replica: 3 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -143.282428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.282428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.048209 (E_RNA) where: Base-Base interactions energy: -88.527 where: short stacking energy: -44.852 Base-Backbone interact. energy: -0.103 local terms energy: -58.417710 where: bonds (distance) C4'-P energy: -10.781 bonds (distance) P-C4' energy: -13.927 flat angles C4'-P-C4' energy: -10.186 flat angles P-C4'-P energy: -9.176 tors. eta vs tors. theta energy: -14.349 Dist. restrs. and SS energy: 3.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -237.238415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.238415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.204096 (E_RNA) where: Base-Base interactions energy: -158.756 where: short stacking energy: -68.003 Base-Backbone interact. energy: -0.807 local terms energy: -79.641320 where: bonds (distance) C4'-P energy: -16.834 bonds (distance) P-C4' energy: -17.187 flat angles C4'-P-C4' energy: -17.687 flat angles P-C4'-P energy: -12.224 tors. eta vs tors. theta energy: -15.709 Dist. restrs. and SS energy: 1.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -238.520225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.520225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.373325 (E_RNA) where: Base-Base interactions energy: -172.715 where: short stacking energy: -61.852 Base-Backbone interact. energy: -0.290 local terms energy: -67.368238 where: bonds (distance) C4'-P energy: -10.538 bonds (distance) P-C4' energy: -14.654 flat angles C4'-P-C4' energy: -14.334 flat angles P-C4'-P energy: -10.724 tors. eta vs tors. theta energy: -17.119 Dist. restrs. and SS energy: 1.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -199.836107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.836107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.113463 (E_RNA) where: Base-Base interactions energy: -127.147 where: short stacking energy: -49.724 Base-Backbone interact. energy: -0.671 local terms energy: -72.294578 where: bonds (distance) C4'-P energy: -17.020 bonds (distance) P-C4' energy: -15.567 flat angles C4'-P-C4' energy: -13.954 flat angles P-C4'-P energy: -10.808 tors. eta vs tors. theta energy: -14.946 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: 4, replica: 5 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -155.528573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.528573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.506957 (E_RNA) where: Base-Base interactions energy: -89.011 where: short stacking energy: -51.027 Base-Backbone interact. energy: -0.124 local terms energy: -67.372308 where: bonds (distance) C4'-P energy: -14.064 bonds (distance) P-C4' energy: -17.451 flat angles C4'-P-C4' energy: -13.693 flat angles P-C4'-P energy: -12.667 tors. eta vs tors. theta energy: -9.498 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -168.409521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.409521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.915773 (E_RNA) where: Base-Base interactions energy: -105.141 where: short stacking energy: -63.486 Base-Backbone interact. energy: -0.003 local terms energy: -63.772015 where: bonds (distance) C4'-P energy: -12.437 bonds (distance) P-C4' energy: -11.341 flat angles C4'-P-C4' energy: -16.014 flat angles P-C4'-P energy: -7.836 tors. eta vs tors. theta energy: -16.143 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -173.850795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.850795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.544946 (E_RNA) where: Base-Base interactions energy: -116.852 where: short stacking energy: -49.643 Base-Backbone interact. energy: -0.174 local terms energy: -57.519496 where: bonds (distance) C4'-P energy: -9.900 bonds (distance) P-C4' energy: -16.485 flat angles C4'-P-C4' energy: -16.953 flat angles P-C4'-P energy: -3.406 tors. eta vs tors. theta energy: -10.775 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -161.778827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.778827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.881666 (E_RNA) where: Base-Base interactions energy: -104.701 where: short stacking energy: -42.456 Base-Backbone interact. energy: -0.206 local terms energy: -56.974628 where: bonds (distance) C4'-P energy: -14.093 bonds (distance) P-C4' energy: -12.731 flat angles C4'-P-C4' energy: -11.464 flat angles P-C4'-P energy: -9.285 tors. eta vs tors. theta energy: -9.402 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: 6 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -156.165652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.165652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.287392 (E_RNA) where: Base-Base interactions energy: -90.919 where: short stacking energy: -46.903 Base-Backbone interact. energy: 0.620 local terms energy: -65.988475 where: bonds (distance) C4'-P energy: -14.283 bonds (distance) P-C4' energy: -16.545 flat angles C4'-P-C4' energy: -13.028 flat angles P-C4'-P energy: -10.563 tors. eta vs tors. theta energy: -11.569 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: 9, replica: 9 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -140.445211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.445211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.445211 (E_RNA) where: Base-Base interactions energy: -84.386 where: short stacking energy: -40.965 Base-Backbone interact. energy: -0.218 local terms energy: -55.841573 where: bonds (distance) C4'-P energy: -8.182 bonds (distance) P-C4' energy: -11.346 flat angles C4'-P-C4' energy: -11.992 flat angles P-C4'-P energy: -6.878 tors. eta vs tors. theta energy: -17.444 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: 10, replica: 3 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -122.279198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.279198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.607504 (E_RNA) where: Base-Base interactions energy: -72.769 where: short stacking energy: -31.287 Base-Backbone interact. energy: -0.204 local terms energy: -49.635087 where: bonds (distance) C4'-P energy: -13.272 bonds (distance) P-C4' energy: -12.585 flat angles C4'-P-C4' energy: -14.353 flat angles P-C4'-P energy: -5.429 tors. eta vs tors. theta energy: -3.996 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: 1, replica: 10 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -242.368541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.368541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.848793 (E_RNA) where: Base-Base interactions energy: -167.924 where: short stacking energy: -59.609 Base-Backbone interact. energy: -0.357 local terms energy: -75.567742 where: bonds (distance) C4'-P energy: -16.664 bonds (distance) P-C4' energy: -16.994 flat angles C4'-P-C4' energy: -16.537 flat angles P-C4'-P energy: -10.476 tors. eta vs tors. theta energy: -14.896 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: 2, replica: 2 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -236.171871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.171871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.506874 (E_RNA) where: Base-Base interactions energy: -168.894 where: short stacking energy: -61.648 Base-Backbone interact. energy: -0.193 local terms energy: -68.420019 where: bonds (distance) C4'-P energy: -13.128 bonds (distance) P-C4' energy: -15.878 flat angles C4'-P-C4' energy: -14.247 flat angles P-C4'-P energy: -11.738 tors. eta vs tors. theta energy: -13.429 Dist. restrs. and SS energy: 1.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -212.457959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.457959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.465839 (E_RNA) where: Base-Base interactions energy: -137.350 where: short stacking energy: -53.336 Base-Backbone interact. energy: -0.269 local terms energy: -74.846740 where: bonds (distance) C4'-P energy: -14.326 bonds (distance) P-C4' energy: -18.260 flat angles C4'-P-C4' energy: -16.211 flat angles P-C4'-P energy: -10.687 tors. eta vs tors. theta energy: -15.363 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -171.614962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.614962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.007649 (E_RNA) where: Base-Base interactions energy: -105.091 where: short stacking energy: -52.350 Base-Backbone interact. energy: -0.178 local terms energy: -66.738718 where: bonds (distance) C4'-P energy: -10.623 bonds (distance) P-C4' energy: -17.031 flat angles C4'-P-C4' energy: -14.429 flat angles P-C4'-P energy: -11.196 tors. eta vs tors. theta energy: -13.460 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -178.395011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.395011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.780731 (E_RNA) where: Base-Base interactions energy: -104.358 where: short stacking energy: -57.521 Base-Backbone interact. energy: 0.397 local terms energy: -74.819880 where: bonds (distance) C4'-P energy: -15.248 bonds (distance) P-C4' energy: -15.973 flat angles C4'-P-C4' energy: -16.644 flat angles P-C4'-P energy: -11.206 tors. eta vs tors. theta energy: -15.748 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: 6, replica: 4 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -163.224774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.224774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.226267 (E_RNA) where: Base-Base interactions energy: -108.257 where: short stacking energy: -43.880 Base-Backbone interact. energy: -0.203 local terms energy: -54.765888 where: bonds (distance) C4'-P energy: -9.126 bonds (distance) P-C4' energy: -15.594 flat angles C4'-P-C4' energy: -11.979 flat angles P-C4'-P energy: -7.075 tors. eta vs tors. theta energy: -10.992 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: 7 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -171.727292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.727292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.727292 (E_RNA) where: Base-Base interactions energy: -111.570 where: short stacking energy: -49.850 Base-Backbone interact. energy: -1.350 local terms energy: -58.806650 where: bonds (distance) C4'-P energy: -7.042 bonds (distance) P-C4' energy: -10.850 flat angles C4'-P-C4' energy: -18.097 flat angles P-C4'-P energy: -12.174 tors. eta vs tors. theta energy: -10.645 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: 8, replica: 9 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -152.059156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.059156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.098585 (E_RNA) where: Base-Base interactions energy: -88.849 where: short stacking energy: -42.870 Base-Backbone interact. energy: -0.611 local terms energy: -62.637732 where: bonds (distance) C4'-P energy: -15.927 bonds (distance) P-C4' energy: -17.660 flat angles C4'-P-C4' energy: -12.638 flat angles P-C4'-P energy: -7.211 tors. eta vs tors. theta energy: -9.202 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -153.278768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.278768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.469815 (E_RNA) where: Base-Base interactions energy: -94.273 where: short stacking energy: -36.452 Base-Backbone interact. energy: -0.607 local terms energy: -61.589516 where: bonds (distance) C4'-P energy: -12.189 bonds (distance) P-C4' energy: -18.280 flat angles C4'-P-C4' energy: -12.587 flat angles P-C4'-P energy: -6.911 tors. eta vs tors. theta energy: -11.623 Dist. restrs. and SS energy: 3.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -130.599469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.599469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.599469 (E_RNA) where: Base-Base interactions energy: -77.976 where: short stacking energy: -33.082 Base-Backbone interact. energy: -0.190 local terms energy: -52.433334 where: bonds (distance) C4'-P energy: -12.462 bonds (distance) P-C4' energy: -10.683 flat angles C4'-P-C4' energy: -13.283 flat angles P-C4'-P energy: -11.471 tors. eta vs tors. theta energy: -4.534 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: 1, replica: 2 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -240.126047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.126047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.771656 (E_RNA) where: Base-Base interactions energy: -163.356 where: short stacking energy: -66.380 Base-Backbone interact. energy: -0.293 local terms energy: -78.122714 where: bonds (distance) C4'-P energy: -17.259 bonds (distance) P-C4' energy: -15.869 flat angles C4'-P-C4' energy: -15.703 flat angles P-C4'-P energy: -11.894 tors. eta vs tors. theta energy: -17.398 Dist. restrs. and SS energy: 1.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -235.525049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.525049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.506851 (E_RNA) where: Base-Base interactions energy: -162.003 where: short stacking energy: -60.973 Base-Backbone interact. energy: -0.354 local terms energy: -75.150215 where: bonds (distance) C4'-P energy: -12.065 bonds (distance) P-C4' energy: -19.514 flat angles C4'-P-C4' energy: -15.079 flat angles P-C4'-P energy: -12.661 tors. eta vs tors. theta energy: -15.832 Dist. restrs. and SS energy: 1.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -221.454390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.454390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.640181 (E_RNA) where: Base-Base interactions energy: -153.202 where: short stacking energy: -60.270 Base-Backbone interact. energy: -0.230 local terms energy: -68.207841 where: bonds (distance) C4'-P energy: -17.653 bonds (distance) P-C4' energy: -17.892 flat angles C4'-P-C4' energy: -14.400 flat angles P-C4'-P energy: -9.992 tors. eta vs tors. theta energy: -8.270 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: 1 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -155.429170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.429170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.475491 (E_RNA) where: Base-Base interactions energy: -90.400 where: short stacking energy: -48.030 Base-Backbone interact. energy: -0.028 local terms energy: -65.047869 where: bonds (distance) C4'-P energy: -16.408 bonds (distance) P-C4' energy: -17.474 flat angles C4'-P-C4' energy: -14.949 flat angles P-C4'-P energy: -7.361 tors. eta vs tors. theta energy: -8.856 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: 5 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -162.918642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.918642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.614985 (E_RNA) where: Base-Base interactions energy: -94.287 where: short stacking energy: -55.037 Base-Backbone interact. energy: 1.641 local terms energy: -70.969084 where: bonds (distance) C4'-P energy: -14.010 bonds (distance) P-C4' energy: -14.793 flat angles C4'-P-C4' energy: -15.281 flat angles P-C4'-P energy: -11.504 tors. eta vs tors. theta energy: -15.381 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -153.250236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.250236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.360830 (E_RNA) where: Base-Base interactions energy: -91.520 where: short stacking energy: -50.178 Base-Backbone interact. energy: -0.449 local terms energy: -61.391913 where: bonds (distance) C4'-P energy: -12.847 bonds (distance) P-C4' energy: -11.850 flat angles C4'-P-C4' energy: -13.428 flat angles P-C4'-P energy: -11.550 tors. eta vs tors. theta energy: -11.716 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: 7 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -152.672595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.672595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.688782 (E_RNA) where: Base-Base interactions energy: -96.137 where: short stacking energy: -43.423 Base-Backbone interact. energy: -0.086 local terms energy: -56.465425 where: bonds (distance) C4'-P energy: -13.683 bonds (distance) P-C4' energy: -14.941 flat angles C4'-P-C4' energy: -12.362 flat angles P-C4'-P energy: -4.006 tors. eta vs tors. theta energy: -11.474 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: 178 Temperature: 1.250000 Total energy: -138.325510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.325510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.336408 (E_RNA) where: Base-Base interactions energy: -81.780 where: short stacking energy: -40.025 Base-Backbone interact. energy: -0.119 local terms energy: -56.436957 where: bonds (distance) C4'-P energy: -14.901 bonds (distance) P-C4' energy: -15.840 flat angles C4'-P-C4' energy: -14.840 flat angles P-C4'-P energy: -7.067 tors. eta vs tors. theta energy: -3.790 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: 178 Temperature: 1.300000 Total energy: -143.505935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.505935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.505935 (E_RNA) where: Base-Base interactions energy: -85.921 where: short stacking energy: -46.779 Base-Backbone interact. energy: -0.116 local terms energy: -57.469150 where: bonds (distance) C4'-P energy: -13.860 bonds (distance) P-C4' energy: -14.331 flat angles C4'-P-C4' energy: -15.803 flat angles P-C4'-P energy: -8.305 tors. eta vs tors. theta energy: -5.170 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -139.767754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.767754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.888712 (E_RNA) where: Base-Base interactions energy: -78.690 where: short stacking energy: -37.527 Base-Backbone interact. energy: -0.018 local terms energy: -61.180134 where: bonds (distance) C4'-P energy: -9.340 bonds (distance) P-C4' energy: -15.603 flat angles C4'-P-C4' energy: -14.574 flat angles P-C4'-P energy: -10.038 tors. eta vs tors. theta energy: -11.624 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: 1, replica: 2 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -231.976219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.976219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.292021 (E_RNA) where: Base-Base interactions energy: -158.757 where: short stacking energy: -71.195 Base-Backbone interact. energy: -0.355 local terms energy: -74.179853 where: bonds (distance) C4'-P energy: -16.974 bonds (distance) P-C4' energy: -13.018 flat angles C4'-P-C4' energy: -16.825 flat angles P-C4'-P energy: -10.256 tors. eta vs tors. theta energy: -17.106 Dist. restrs. and SS energy: 1.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -210.763548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.763548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.061973 (E_RNA) where: Base-Base interactions energy: -142.714 where: short stacking energy: -55.571 Base-Backbone interact. energy: -0.133 local terms energy: -68.215153 where: bonds (distance) C4'-P energy: -15.836 bonds (distance) P-C4' energy: -16.043 flat angles C4'-P-C4' energy: -16.861 flat angles P-C4'-P energy: -6.587 tors. eta vs tors. theta energy: -12.887 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: 3, replica: 10 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -232.489324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.489324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.670722 (E_RNA) where: Base-Base interactions energy: -168.478 where: short stacking energy: -66.355 Base-Backbone interact. energy: -0.270 local terms energy: -65.922755 where: bonds (distance) C4'-P energy: -11.017 bonds (distance) P-C4' energy: -15.161 flat angles C4'-P-C4' energy: -15.245 flat angles P-C4'-P energy: -7.514 tors. eta vs tors. theta energy: -16.987 Dist. restrs. and SS energy: 2.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -157.878269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.878269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.939289 (E_RNA) where: Base-Base interactions energy: -97.059 where: short stacking energy: -48.568 Base-Backbone interact. energy: -0.019 local terms energy: -60.860366 where: bonds (distance) C4'-P energy: -16.102 bonds (distance) P-C4' energy: -15.444 flat angles C4'-P-C4' energy: -12.870 flat angles P-C4'-P energy: -9.676 tors. eta vs tors. theta energy: -6.768 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: 5, replica: 1 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -185.777293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.777293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.777293 (E_RNA) where: Base-Base interactions energy: -118.714 where: short stacking energy: -49.649 Base-Backbone interact. energy: -0.421 local terms energy: -66.642848 where: bonds (distance) C4'-P energy: -17.605 bonds (distance) P-C4' energy: -13.498 flat angles C4'-P-C4' energy: -17.513 flat angles P-C4'-P energy: -7.546 tors. eta vs tors. theta energy: -10.481 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: 6, replica: 7 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -164.229664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.229664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.256546 (E_RNA) where: Base-Base interactions energy: -90.242 where: short stacking energy: -53.012 Base-Backbone interact. energy: 0.261 local terms energy: -74.276166 where: bonds (distance) C4'-P energy: -16.962 bonds (distance) P-C4' energy: -17.759 flat angles C4'-P-C4' energy: -16.840 flat angles P-C4'-P energy: -10.419 tors. eta vs tors. theta energy: -12.297 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: 4 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -155.386345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.386345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.386345 (E_RNA) where: Base-Base interactions energy: -92.861 where: short stacking energy: -34.179 Base-Backbone interact. energy: -0.112 local terms energy: -62.414028 where: bonds (distance) C4'-P energy: -10.496 bonds (distance) P-C4' energy: -17.533 flat angles C4'-P-C4' energy: -15.051 flat angles P-C4'-P energy: -10.885 tors. eta vs tors. theta energy: -8.448 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: 8, replica: 3 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -153.720791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.720791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.771678 (E_RNA) where: Base-Base interactions energy: -100.164 where: short stacking energy: -36.715 Base-Backbone interact. energy: -1.041 local terms energy: -52.566698 where: bonds (distance) C4'-P energy: -14.482 bonds (distance) P-C4' energy: -14.844 flat angles C4'-P-C4' energy: -11.425 flat angles P-C4'-P energy: -9.016 tors. eta vs tors. theta energy: -2.800 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: 9 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -142.128711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.128711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.453293 (E_RNA) where: Base-Base interactions energy: -79.990 where: short stacking energy: -37.817 Base-Backbone interact. energy: 1.960 local terms energy: -64.423375 where: bonds (distance) C4'-P energy: -11.110 bonds (distance) P-C4' energy: -11.575 flat angles C4'-P-C4' energy: -17.568 flat angles P-C4'-P energy: -13.762 tors. eta vs tors. theta energy: -10.410 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -127.960365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.960365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.018002 (E_RNA) where: Base-Base interactions energy: -75.896 where: short stacking energy: -28.459 Base-Backbone interact. energy: -0.809 local terms energy: -51.313858 where: bonds (distance) C4'-P energy: -16.958 bonds (distance) P-C4' energy: -10.972 flat angles C4'-P-C4' energy: -16.863 flat angles P-C4'-P energy: -5.584 tors. eta vs tors. theta energy: -0.938 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: 2 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -232.005472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.005472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.155011 (E_RNA) where: Base-Base interactions energy: -158.163 where: short stacking energy: -64.733 Base-Backbone interact. energy: -0.209 local terms energy: -74.783698 where: bonds (distance) C4'-P energy: -17.277 bonds (distance) P-C4' energy: -14.676 flat angles C4'-P-C4' energy: -16.260 flat angles P-C4'-P energy: -10.528 tors. eta vs tors. theta energy: -16.043 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -180.831557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.831557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.831557 (E_RNA) where: Base-Base interactions energy: -122.080 where: short stacking energy: -46.119 Base-Backbone interact. energy: 0.045 local terms energy: -58.796211 where: bonds (distance) C4'-P energy: -13.364 bonds (distance) P-C4' energy: -16.425 flat angles C4'-P-C4' energy: -12.470 flat angles P-C4'-P energy: -7.121 tors. eta vs tors. theta energy: -9.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -231.195171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.195171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.046923 (E_RNA) where: Base-Base interactions energy: -164.216 where: short stacking energy: -57.710 Base-Backbone interact. energy: -0.259 local terms energy: -68.571254 where: bonds (distance) C4'-P energy: -16.966 bonds (distance) P-C4' energy: -17.914 flat angles C4'-P-C4' energy: -10.138 flat angles P-C4'-P energy: -9.048 tors. eta vs tors. theta energy: -14.506 Dist. restrs. and SS energy: 1.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -168.811201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.811201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.850702 (E_RNA) where: Base-Base interactions energy: -99.711 where: short stacking energy: -54.038 Base-Backbone interact. energy: 0.117 local terms energy: -69.257315 where: bonds (distance) C4'-P energy: -12.346 bonds (distance) P-C4' energy: -17.790 flat angles C4'-P-C4' energy: -13.021 flat angles P-C4'-P energy: -12.340 tors. eta vs tors. theta energy: -13.760 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -148.915442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.915442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.915442 (E_RNA) where: Base-Base interactions energy: -86.757 where: short stacking energy: -44.383 Base-Backbone interact. energy: -0.059 local terms energy: -62.099838 where: bonds (distance) C4'-P energy: -15.318 bonds (distance) P-C4' energy: -19.059 flat angles C4'-P-C4' energy: -12.021 flat angles P-C4'-P energy: -7.131 tors. eta vs tors. theta energy: -8.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -172.598262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.598262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.713022 (E_RNA) where: Base-Base interactions energy: -114.401 where: short stacking energy: -50.929 Base-Backbone interact. energy: -0.109 local terms energy: -58.203700 where: bonds (distance) C4'-P energy: -16.590 bonds (distance) P-C4' energy: -14.941 flat angles C4'-P-C4' energy: -11.613 flat angles P-C4'-P energy: -2.692 tors. eta vs tors. theta energy: -12.367 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -178.986292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.986292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.048507 (E_RNA) where: Base-Base interactions energy: -118.719 where: short stacking energy: -46.930 Base-Backbone interact. energy: -0.229 local terms energy: -60.099645 where: bonds (distance) C4'-P energy: -16.268 bonds (distance) P-C4' energy: -11.449 flat angles C4'-P-C4' energy: -14.621 flat angles P-C4'-P energy: -9.840 tors. eta vs tors. theta energy: -7.922 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -135.406051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.406051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.430658 (E_RNA) where: Base-Base interactions energy: -77.720 where: short stacking energy: -33.122 Base-Backbone interact. energy: -0.110 local terms energy: -57.601192 where: bonds (distance) C4'-P energy: -13.737 bonds (distance) P-C4' energy: -15.920 flat angles C4'-P-C4' energy: -15.446 flat angles P-C4'-P energy: -5.353 tors. eta vs tors. theta energy: -7.146 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: 180 Temperature: 1.300000 Total energy: -133.408969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.408969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.601583 (E_RNA) where: Base-Base interactions energy: -78.611 where: short stacking energy: -29.114 Base-Backbone interact. energy: -0.150 local terms energy: -54.840942 where: bonds (distance) C4'-P energy: -14.858 bonds (distance) P-C4' energy: -16.474 flat angles C4'-P-C4' energy: -10.320 flat angles P-C4'-P energy: -4.695 tors. eta vs tors. theta energy: -8.494 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: 10, replica: 6 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -118.369882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.369882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.378115 (E_RNA) where: Base-Base interactions energy: -60.604 where: short stacking energy: -34.265 Base-Backbone interact. energy: -1.092 local terms energy: -56.681323 where: bonds (distance) C4'-P energy: -13.761 bonds (distance) P-C4' energy: -13.958 flat angles C4'-P-C4' energy: -16.279 flat angles P-C4'-P energy: -5.198 tors. eta vs tors. theta energy: -7.486 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: 2 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -235.129065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.129065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.465241 (E_RNA) where: Base-Base interactions energy: -159.667 where: short stacking energy: -64.115 Base-Backbone interact. energy: 2.179 local terms energy: -78.977276 where: bonds (distance) C4'-P energy: -16.502 bonds (distance) P-C4' energy: -16.278 flat angles C4'-P-C4' energy: -18.071 flat angles P-C4'-P energy: -9.942 tors. eta vs tors. theta energy: -18.185 Dist. restrs. and SS energy: 1.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -231.132191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.132191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.581848 (E_RNA) where: Base-Base interactions energy: -161.348 where: short stacking energy: -62.812 Base-Backbone interact. energy: -0.264 local terms energy: -70.970145 where: bonds (distance) C4'-P energy: -15.820 bonds (distance) P-C4' energy: -16.693 flat angles C4'-P-C4' energy: -15.688 flat angles P-C4'-P energy: -10.948 tors. eta vs tors. theta energy: -11.821 Dist. restrs. and SS energy: 1.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -203.996657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.996657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.163414 (E_RNA) where: Base-Base interactions energy: -132.102 where: short stacking energy: -58.611 Base-Backbone interact. energy: -0.084 local terms energy: -71.977986 where: bonds (distance) C4'-P energy: -15.062 bonds (distance) P-C4' energy: -20.036 flat angles C4'-P-C4' energy: -13.690 flat angles P-C4'-P energy: -10.158 tors. eta vs tors. theta energy: -13.033 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: 7 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -170.538476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.538476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.544721 (E_RNA) where: Base-Base interactions energy: -106.610 where: short stacking energy: -55.722 Base-Backbone interact. energy: -0.169 local terms energy: -63.766148 where: bonds (distance) C4'-P energy: -11.444 bonds (distance) P-C4' energy: -14.277 flat angles C4'-P-C4' energy: -15.845 flat angles P-C4'-P energy: -10.519 tors. eta vs tors. theta energy: -11.681 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -153.016575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.016575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.016575 (E_RNA) where: Base-Base interactions energy: -97.119 where: short stacking energy: -39.528 Base-Backbone interact. energy: 0.834 local terms energy: -56.731065 where: bonds (distance) C4'-P energy: -15.713 bonds (distance) P-C4' energy: -13.874 flat angles C4'-P-C4' energy: -10.270 flat angles P-C4'-P energy: -11.206 tors. eta vs tors. theta energy: -5.668 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: 6, replica: 1 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -149.032070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.032070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.049029 (E_RNA) where: Base-Base interactions energy: -83.366 where: short stacking energy: -42.342 Base-Backbone interact. energy: -0.307 local terms energy: -65.376201 where: bonds (distance) C4'-P energy: -13.486 bonds (distance) P-C4' energy: -17.104 flat angles C4'-P-C4' energy: -10.982 flat angles P-C4'-P energy: -12.401 tors. eta vs tors. theta energy: -11.403 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: 3 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -141.919464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.919464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.930176 (E_RNA) where: Base-Base interactions energy: -90.491 where: short stacking energy: -30.192 Base-Backbone interact. energy: 1.018 local terms energy: -52.456774 where: bonds (distance) C4'-P energy: -11.138 bonds (distance) P-C4' energy: -17.132 flat angles C4'-P-C4' energy: -13.663 flat angles P-C4'-P energy: -10.158 tors. eta vs tors. theta energy: -0.366 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -130.027359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.027359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.027359 (E_RNA) where: Base-Base interactions energy: -79.316 where: short stacking energy: -35.893 Base-Backbone interact. energy: 0.120 local terms energy: -50.831522 where: bonds (distance) C4'-P energy: -15.199 bonds (distance) P-C4' energy: -8.731 flat angles C4'-P-C4' energy: -10.622 flat angles P-C4'-P energy: -10.083 tors. eta vs tors. theta energy: -6.196 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: 9, replica: 4 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -136.924798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.924798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.924798 (E_RNA) where: Base-Base interactions energy: -78.721 where: short stacking energy: -38.616 Base-Backbone interact. energy: -0.009 local terms energy: -58.194102 where: bonds (distance) C4'-P energy: -13.786 bonds (distance) P-C4' energy: -18.432 flat angles C4'-P-C4' energy: -7.659 flat angles P-C4'-P energy: -10.982 tors. eta vs tors. theta energy: -7.335 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: 10, replica: 6 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -130.740291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.740291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.767023 (E_RNA) where: Base-Base interactions energy: -80.531 where: short stacking energy: -30.436 Base-Backbone interact. energy: -0.385 local terms energy: -49.850706 where: bonds (distance) C4'-P energy: -13.973 bonds (distance) P-C4' energy: -11.706 flat angles C4'-P-C4' energy: -15.280 flat angles P-C4'-P energy: -5.839 tors. eta vs tors. theta energy: -3.053 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: 10 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -229.566492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.566492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.054876 (E_RNA) where: Base-Base interactions energy: -161.236 where: short stacking energy: -56.538 Base-Backbone interact. energy: -0.270 local terms energy: -69.548740 where: bonds (distance) C4'-P energy: -13.481 bonds (distance) P-C4' energy: -14.676 flat angles C4'-P-C4' energy: -16.222 flat angles P-C4'-P energy: -13.137 tors. eta vs tors. theta energy: -12.034 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -231.590909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.590909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.087036 (E_RNA) where: Base-Base interactions energy: -162.512 where: short stacking energy: -60.366 Base-Backbone interact. energy: 0.630 local terms energy: -71.204753 where: bonds (distance) C4'-P energy: -12.300 bonds (distance) P-C4' energy: -17.523 flat angles C4'-P-C4' energy: -13.716 flat angles P-C4'-P energy: -11.619 tors. eta vs tors. theta energy: -16.047 Dist. restrs. and SS energy: 1.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -198.683720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.683720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.750662 (E_RNA) where: Base-Base interactions energy: -128.789 where: short stacking energy: -58.504 Base-Backbone interact. energy: -1.263 local terms energy: -68.698501 where: bonds (distance) C4'-P energy: -13.720 bonds (distance) P-C4' energy: -13.488 flat angles C4'-P-C4' energy: -16.757 flat angles P-C4'-P energy: -10.796 tors. eta vs tors. theta energy: -13.937 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -167.151198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.151198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.170376 (E_RNA) where: Base-Base interactions energy: -96.933 where: short stacking energy: -51.291 Base-Backbone interact. energy: 0.145 local terms energy: -70.382418 where: bonds (distance) C4'-P energy: -17.418 bonds (distance) P-C4' energy: -17.020 flat angles C4'-P-C4' energy: -12.931 flat angles P-C4'-P energy: -13.833 tors. eta vs tors. theta energy: -9.181 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: 1 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -182.143864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.143864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.228341 (E_RNA) where: Base-Base interactions energy: -114.818 where: short stacking energy: -46.757 Base-Backbone interact. energy: 0.031 local terms energy: -67.441574 where: bonds (distance) C4'-P energy: -12.591 bonds (distance) P-C4' energy: -14.713 flat angles C4'-P-C4' energy: -14.870 flat angles P-C4'-P energy: -8.985 tors. eta vs tors. theta energy: -16.284 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -179.950589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.950589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.950589 (E_RNA) where: Base-Base interactions energy: -129.165 where: short stacking energy: -52.076 Base-Backbone interact. energy: -0.679 local terms energy: -50.106725 where: bonds (distance) C4'-P energy: -9.750 bonds (distance) P-C4' energy: -14.246 flat angles C4'-P-C4' energy: -12.434 flat angles P-C4'-P energy: -4.537 tors. eta vs tors. theta energy: -9.141 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: 7, replica: 9 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -135.953665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.953665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.813983 (E_RNA) where: Base-Base interactions energy: -82.412 where: short stacking energy: -42.935 Base-Backbone interact. energy: -0.116 local terms energy: -57.286311 where: bonds (distance) C4'-P energy: -16.955 bonds (distance) P-C4' energy: -14.258 flat angles C4'-P-C4' energy: -13.992 flat angles P-C4'-P energy: -3.086 tors. eta vs tors. theta energy: -8.995 Dist. restrs. and SS energy: 3.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -144.872682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.872682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.035362 (E_RNA) where: Base-Base interactions energy: -87.736 where: short stacking energy: -31.479 Base-Backbone interact. energy: 0.804 local terms energy: -58.103314 where: bonds (distance) C4'-P energy: -13.559 bonds (distance) P-C4' energy: -16.819 flat angles C4'-P-C4' energy: -13.185 flat angles P-C4'-P energy: -6.964 tors. eta vs tors. theta energy: -7.577 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: 6 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -132.723494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.723494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.749812 (E_RNA) where: Base-Base interactions energy: -80.444 where: short stacking energy: -35.163 Base-Backbone interact. energy: 0.252 local terms energy: -52.557990 where: bonds (distance) C4'-P energy: -10.908 bonds (distance) P-C4' energy: -14.160 flat angles C4'-P-C4' energy: -17.069 flat angles P-C4'-P energy: -6.812 tors. eta vs tors. theta energy: -3.610 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: 4 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -124.126902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.126902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.126902 (E_RNA) where: Base-Base interactions energy: -65.731 where: short stacking energy: -37.504 Base-Backbone interact. energy: -0.130 local terms energy: -58.265592 where: bonds (distance) C4'-P energy: -13.601 bonds (distance) P-C4' energy: -14.354 flat angles C4'-P-C4' energy: -11.675 flat angles P-C4'-P energy: -8.148 tors. eta vs tors. theta energy: -10.488 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: 10 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -227.467056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.467056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.390364 (E_RNA) where: Base-Base interactions energy: -152.542 where: short stacking energy: -59.745 Base-Backbone interact. energy: -0.317 local terms energy: -76.531952 where: bonds (distance) C4'-P energy: -17.855 bonds (distance) P-C4' energy: -18.118 flat angles C4'-P-C4' energy: -16.170 flat angles P-C4'-P energy: -12.732 tors. eta vs tors. theta energy: -11.657 Dist. restrs. and SS energy: 1.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -232.121269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.121269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.524612 (E_RNA) where: Base-Base interactions energy: -161.638 where: short stacking energy: -52.552 Base-Backbone interact. energy: -0.365 local terms energy: -71.522334 where: bonds (distance) C4'-P energy: -16.424 bonds (distance) P-C4' energy: -18.274 flat angles C4'-P-C4' energy: -14.985 flat angles P-C4'-P energy: -8.319 tors. eta vs tors. theta energy: -13.520 Dist. restrs. and SS energy: 1.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -212.600444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.600444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.600444 (E_RNA) where: Base-Base interactions energy: -144.173 where: short stacking energy: -51.917 Base-Backbone interact. energy: -0.153 local terms energy: -68.274330 where: bonds (distance) C4'-P energy: -13.928 bonds (distance) P-C4' energy: -13.803 flat angles C4'-P-C4' energy: -18.295 flat angles P-C4'-P energy: -10.216 tors. eta vs tors. theta energy: -12.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -166.870633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.870633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.870633 (E_RNA) where: Base-Base interactions energy: -107.443 where: short stacking energy: -51.605 Base-Backbone interact. energy: -0.088 local terms energy: -59.340259 where: bonds (distance) C4'-P energy: -13.870 bonds (distance) P-C4' energy: -15.719 flat angles C4'-P-C4' energy: -14.300 flat angles P-C4'-P energy: -4.999 tors. eta vs tors. theta energy: -10.453 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: 5, replica: 7 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -169.681099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.681099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.730912 (E_RNA) where: Base-Base interactions energy: -95.282 where: short stacking energy: -52.892 Base-Backbone interact. energy: -2.657 local terms energy: -71.791715 where: bonds (distance) C4'-P energy: -14.035 bonds (distance) P-C4' energy: -14.037 flat angles C4'-P-C4' energy: -18.548 flat angles P-C4'-P energy: -9.191 tors. eta vs tors. theta energy: -15.981 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: 9 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -179.519780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.519780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.519780 (E_RNA) where: Base-Base interactions energy: -118.147 where: short stacking energy: -51.254 Base-Backbone interact. energy: -1.460 local terms energy: -59.913073 where: bonds (distance) C4'-P energy: -14.809 bonds (distance) P-C4' energy: -13.135 flat angles C4'-P-C4' energy: -13.900 flat angles P-C4'-P energy: -8.832 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: 5 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -166.187397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.187397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.225073 (E_RNA) where: Base-Base interactions energy: -109.792 where: short stacking energy: -51.291 Base-Backbone interact. energy: -0.349 local terms energy: -56.083959 where: bonds (distance) C4'-P energy: -13.041 bonds (distance) P-C4' energy: -9.915 flat angles C4'-P-C4' energy: -14.390 flat angles P-C4'-P energy: -10.414 tors. eta vs tors. theta energy: -8.323 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: 6 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -142.569380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.569380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.583296 (E_RNA) where: Base-Base interactions energy: -77.688 where: short stacking energy: -35.307 Base-Backbone interact. energy: -1.813 local terms energy: -63.082189 where: bonds (distance) C4'-P energy: -15.468 bonds (distance) P-C4' energy: -17.156 flat angles C4'-P-C4' energy: -14.791 flat angles P-C4'-P energy: -9.767 tors. eta vs tors. theta energy: -5.900 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: 183 Temperature: 1.300000 Total energy: -118.054092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.054092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.054092 (E_RNA) where: Base-Base interactions energy: -62.352 where: short stacking energy: -22.343 Base-Backbone interact. energy: -0.247 local terms energy: -55.455215 where: bonds (distance) C4'-P energy: -14.179 bonds (distance) P-C4' energy: -15.159 flat angles C4'-P-C4' energy: -15.380 flat angles P-C4'-P energy: -8.801 tors. eta vs tors. theta energy: -1.936 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: 10, replica: 4 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -137.578617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.578617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.595592 (E_RNA) where: Base-Base interactions energy: -78.735 where: short stacking energy: -38.391 Base-Backbone interact. energy: -0.032 local terms energy: -58.828598 where: bonds (distance) C4'-P energy: -10.726 bonds (distance) P-C4' energy: -15.009 flat angles C4'-P-C4' energy: -16.725 flat angles P-C4'-P energy: -6.577 tors. eta vs tors. theta energy: -9.791 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -239.738007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.738007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.400084 (E_RNA) where: Base-Base interactions energy: -168.887 where: short stacking energy: -65.089 Base-Backbone interact. energy: -0.098 local terms energy: -72.415675 where: bonds (distance) C4'-P energy: -13.289 bonds (distance) P-C4' energy: -11.640 flat angles C4'-P-C4' energy: -16.622 flat angles P-C4'-P energy: -12.594 tors. eta vs tors. theta energy: -18.270 Dist. restrs. and SS energy: 1.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -228.797955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.797955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.136577 (E_RNA) where: Base-Base interactions energy: -158.126 where: short stacking energy: -62.706 Base-Backbone interact. energy: -0.305 local terms energy: -71.706078 where: bonds (distance) C4'-P energy: -14.987 bonds (distance) P-C4' energy: -13.033 flat angles C4'-P-C4' energy: -17.386 flat angles P-C4'-P energy: -13.147 tors. eta vs tors. theta energy: -13.153 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -202.877147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.877147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.996348 (E_RNA) where: Base-Base interactions energy: -141.817 where: short stacking energy: -49.524 Base-Backbone interact. energy: 0.225 local terms energy: -61.404266 where: bonds (distance) C4'-P energy: -15.865 bonds (distance) P-C4' energy: -13.475 flat angles C4'-P-C4' energy: -15.226 flat angles P-C4'-P energy: -5.448 tors. eta vs tors. theta energy: -11.390 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -182.069016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.069016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.148092 (E_RNA) where: Base-Base interactions energy: -123.992 where: short stacking energy: -49.516 Base-Backbone interact. energy: -0.175 local terms energy: -57.980971 where: bonds (distance) C4'-P energy: -16.396 bonds (distance) P-C4' energy: -14.384 flat angles C4'-P-C4' energy: -13.001 flat angles P-C4'-P energy: -3.962 tors. eta vs tors. theta energy: -10.238 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: 7 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -156.684341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.684341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.723888 (E_RNA) where: Base-Base interactions energy: -93.920 where: short stacking energy: -42.839 Base-Backbone interact. energy: -0.072 local terms energy: -62.732510 where: bonds (distance) C4'-P energy: -16.191 bonds (distance) P-C4' energy: -14.205 flat angles C4'-P-C4' energy: -15.121 flat angles P-C4'-P energy: -8.177 tors. eta vs tors. theta energy: -9.039 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -149.592924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.592924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.533624 (E_RNA) where: Base-Base interactions energy: -83.913 where: short stacking energy: -37.868 Base-Backbone interact. energy: -0.302 local terms energy: -66.318790 where: bonds (distance) C4'-P energy: -17.715 bonds (distance) P-C4' energy: -16.100 flat angles C4'-P-C4' energy: -14.811 flat angles P-C4'-P energy: -8.940 tors. eta vs tors. theta energy: -8.752 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -156.785296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.785296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.969174 (E_RNA) where: Base-Base interactions energy: -94.871 where: short stacking energy: -43.986 Base-Backbone interact. energy: -0.222 local terms energy: -61.876783 where: bonds (distance) C4'-P energy: -15.546 bonds (distance) P-C4' energy: -17.855 flat angles C4'-P-C4' energy: -12.295 flat angles P-C4'-P energy: -8.334 tors. eta vs tors. theta energy: -7.847 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: 8, replica: 6 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -128.266769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.266769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.266769 (E_RNA) where: Base-Base interactions energy: -79.298 where: short stacking energy: -44.717 Base-Backbone interact. energy: -1.160 local terms energy: -47.808416 where: bonds (distance) C4'-P energy: -15.961 bonds (distance) P-C4' energy: -10.198 flat angles C4'-P-C4' energy: -8.331 flat angles P-C4'-P energy: -4.665 tors. eta vs tors. theta energy: -8.653 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -140.535293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.535293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.555242 (E_RNA) where: Base-Base interactions energy: -83.390 where: short stacking energy: -40.612 Base-Backbone interact. energy: -0.089 local terms energy: -57.076206 where: bonds (distance) C4'-P energy: -13.211 bonds (distance) P-C4' energy: -14.909 flat angles C4'-P-C4' energy: -10.088 flat angles P-C4'-P energy: -7.961 tors. eta vs tors. theta energy: -10.907 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: 3 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -115.469621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.469621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.478493 (E_RNA) where: Base-Base interactions energy: -54.059 where: short stacking energy: -28.180 Base-Backbone interact. energy: -0.198 local terms energy: -61.221424 where: bonds (distance) C4'-P energy: -13.735 bonds (distance) P-C4' energy: -18.830 flat angles C4'-P-C4' energy: -14.293 flat angles P-C4'-P energy: -8.964 tors. eta vs tors. theta energy: -5.399 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: 10 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -244.872866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.872866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.851170 (E_RNA) where: Base-Base interactions energy: -167.000 where: short stacking energy: -68.794 Base-Backbone interact. energy: -0.256 local terms energy: -79.594935 where: bonds (distance) C4'-P energy: -17.373 bonds (distance) P-C4' energy: -15.907 flat angles C4'-P-C4' energy: -17.279 flat angles P-C4'-P energy: -13.678 tors. eta vs tors. theta energy: -15.358 Dist. restrs. and SS energy: 1.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -225.425829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.425829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.431916 (E_RNA) where: Base-Base interactions energy: -158.113 where: short stacking energy: -62.680 Base-Backbone interact. energy: -0.291 local terms energy: -69.027713 where: bonds (distance) C4'-P energy: -14.823 bonds (distance) P-C4' energy: -16.613 flat angles C4'-P-C4' energy: -12.781 flat angles P-C4'-P energy: -10.319 tors. eta vs tors. theta energy: -14.492 Dist. restrs. and SS energy: 2.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -183.175943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.175943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.851434 (E_RNA) where: Base-Base interactions energy: -115.597 where: short stacking energy: -58.969 Base-Backbone interact. energy: -0.131 local terms energy: -68.123417 where: bonds (distance) C4'-P energy: -16.014 bonds (distance) P-C4' energy: -14.561 flat angles C4'-P-C4' energy: -12.642 flat angles P-C4'-P energy: -11.763 tors. eta vs tors. theta energy: -13.142 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -193.611264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.611264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.611264 (E_RNA) where: Base-Base interactions energy: -132.392 where: short stacking energy: -49.487 Base-Backbone interact. energy: -0.556 local terms energy: -60.663985 where: bonds (distance) C4'-P energy: -11.552 bonds (distance) P-C4' energy: -16.681 flat angles C4'-P-C4' energy: -11.755 flat angles P-C4'-P energy: -10.912 tors. eta vs tors. theta energy: -9.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -156.857115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.857115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.369195 (E_RNA) where: Base-Base interactions energy: -99.379 where: short stacking energy: -59.039 Base-Backbone interact. energy: -0.108 local terms energy: -58.881767 where: bonds (distance) C4'-P energy: -8.487 bonds (distance) P-C4' energy: -16.893 flat angles C4'-P-C4' energy: -10.707 flat angles P-C4'-P energy: -8.572 tors. eta vs tors. theta energy: -14.223 Dist. restrs. and SS energy: 1.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -175.279978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.279978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.598297 (E_RNA) where: Base-Base interactions energy: -106.382 where: short stacking energy: -53.408 Base-Backbone interact. energy: 1.066 local terms energy: -70.282147 where: bonds (distance) C4'-P energy: -14.230 bonds (distance) P-C4' energy: -17.020 flat angles C4'-P-C4' energy: -13.282 flat angles P-C4'-P energy: -9.325 tors. eta vs tors. theta energy: -16.425 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: 7, replica: 9 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -152.388134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.388134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.442985 (E_RNA) where: Base-Base interactions energy: -94.855 where: short stacking energy: -45.448 Base-Backbone interact. energy: -0.614 local terms energy: -56.974066 where: bonds (distance) C4'-P energy: -14.176 bonds (distance) P-C4' energy: -11.886 flat angles C4'-P-C4' energy: -12.030 flat angles P-C4'-P energy: -10.505 tors. eta vs tors. theta energy: -8.378 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -162.886540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.886540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.983482 (E_RNA) where: Base-Base interactions energy: -94.317 where: short stacking energy: -48.204 Base-Backbone interact. energy: -0.236 local terms energy: -68.430273 where: bonds (distance) C4'-P energy: -15.509 bonds (distance) P-C4' energy: -17.721 flat angles C4'-P-C4' energy: -16.407 flat angles P-C4'-P energy: -2.664 tors. eta vs tors. theta energy: -16.130 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -115.818409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.818409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.567015 (E_RNA) where: Base-Base interactions energy: -65.176 where: short stacking energy: -29.648 Base-Backbone interact. energy: 0.623 local terms energy: -53.013644 where: bonds (distance) C4'-P energy: -16.292 bonds (distance) P-C4' energy: -10.814 flat angles C4'-P-C4' energy: -14.308 flat angles P-C4'-P energy: -8.467 tors. eta vs tors. theta energy: -3.132 Dist. restrs. and SS energy: 1.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -144.365767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.365767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.458942 (E_RNA) where: Base-Base interactions energy: -86.372 where: short stacking energy: -39.976 Base-Backbone interact. energy: -0.024 local terms energy: -58.062690 where: bonds (distance) C4'-P energy: -9.192 bonds (distance) P-C4' energy: -16.564 flat angles C4'-P-C4' energy: -15.335 flat angles P-C4'-P energy: -9.316 tors. eta vs tors. theta energy: -7.656 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: 10 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -226.326670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.326670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.371381 (E_RNA) where: Base-Base interactions energy: -151.883 where: short stacking energy: -59.406 Base-Backbone interact. energy: -0.414 local terms energy: -76.074496 where: bonds (distance) C4'-P energy: -12.533 bonds (distance) P-C4' energy: -16.759 flat angles C4'-P-C4' energy: -18.748 flat angles P-C4'-P energy: -11.194 tors. eta vs tors. theta energy: -16.841 Dist. restrs. and SS energy: 2.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -225.218981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.218981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.320488 (E_RNA) where: Base-Base interactions energy: -153.180 where: short stacking energy: -56.542 Base-Backbone interact. energy: -0.328 local terms energy: -72.812950 where: bonds (distance) C4'-P energy: -15.194 bonds (distance) P-C4' energy: -15.983 flat angles C4'-P-C4' energy: -14.004 flat angles P-C4'-P energy: -9.790 tors. eta vs tors. theta energy: -17.842 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -193.122967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.122967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.122967 (E_RNA) where: Base-Base interactions energy: -131.546 where: short stacking energy: -41.632 Base-Backbone interact. energy: -0.798 local terms energy: -60.778425 where: bonds (distance) C4'-P energy: -14.205 bonds (distance) P-C4' energy: -11.765 flat angles C4'-P-C4' energy: -13.348 flat angles P-C4'-P energy: -8.370 tors. eta vs tors. theta energy: -13.091 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: 4, replica: 8 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -187.977365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.977365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.964109 (E_RNA) where: Base-Base interactions energy: -120.379 where: short stacking energy: -52.407 Base-Backbone interact. energy: -0.102 local terms energy: -68.483034 where: bonds (distance) C4'-P energy: -15.509 bonds (distance) P-C4' energy: -17.308 flat angles C4'-P-C4' energy: -13.995 flat angles P-C4'-P energy: -7.979 tors. eta vs tors. theta energy: -13.692 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -185.550352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.550352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.605044 (E_RNA) where: Base-Base interactions energy: -118.343 where: short stacking energy: -54.467 Base-Backbone interact. energy: -0.211 local terms energy: -67.050548 where: bonds (distance) C4'-P energy: -15.203 bonds (distance) P-C4' energy: -15.132 flat angles C4'-P-C4' energy: -13.396 flat angles P-C4'-P energy: -8.654 tors. eta vs tors. theta energy: -14.666 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -159.235144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.235144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.265061 (E_RNA) where: Base-Base interactions energy: -95.049 where: short stacking energy: -50.626 Base-Backbone interact. energy: -0.063 local terms energy: -64.152724 where: bonds (distance) C4'-P energy: -16.391 bonds (distance) P-C4' energy: -10.723 flat angles C4'-P-C4' energy: -14.540 flat angles P-C4'-P energy: -9.456 tors. eta vs tors. theta energy: -13.043 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: 4 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -162.373932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.373932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.402813 (E_RNA) where: Base-Base interactions energy: -106.682 where: short stacking energy: -35.307 Base-Backbone interact. energy: -0.350 local terms energy: -55.371222 where: bonds (distance) C4'-P energy: -13.956 bonds (distance) P-C4' energy: -17.827 flat angles C4'-P-C4' energy: -10.890 flat angles P-C4'-P energy: -4.079 tors. eta vs tors. theta energy: -8.619 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: 186 Temperature: 1.250000 Total energy: -143.032628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.032628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.205463 (E_RNA) where: Base-Base interactions energy: -82.594 where: short stacking energy: -38.978 Base-Backbone interact. energy: -0.182 local terms energy: -60.429436 where: bonds (distance) C4'-P energy: -16.054 bonds (distance) P-C4' energy: -16.585 flat angles C4'-P-C4' energy: -16.060 flat angles P-C4'-P energy: -6.148 tors. eta vs tors. theta energy: -5.581 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -122.245591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.245591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.285909 (E_RNA) where: Base-Base interactions energy: -65.863 where: short stacking energy: -30.249 Base-Backbone interact. energy: -0.301 local terms energy: -56.122031 where: bonds (distance) C4'-P energy: -11.278 bonds (distance) P-C4' energy: -15.985 flat angles C4'-P-C4' energy: -10.759 flat angles P-C4'-P energy: -10.675 tors. eta vs tors. theta energy: -7.425 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: 3 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -130.176837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.176837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.241265 (E_RNA) where: Base-Base interactions energy: -73.553 where: short stacking energy: -27.951 Base-Backbone interact. energy: -0.823 local terms energy: -56.864819 where: bonds (distance) C4'-P energy: -13.977 bonds (distance) P-C4' energy: -14.596 flat angles C4'-P-C4' energy: -14.339 flat angles P-C4'-P energy: -8.409 tors. eta vs tors. theta energy: -5.544 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -241.411056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.411056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.351007 (E_RNA) where: Base-Base interactions energy: -168.914 where: short stacking energy: -64.199 Base-Backbone interact. energy: -0.304 local terms energy: -74.132331 where: bonds (distance) C4'-P energy: -15.332 bonds (distance) P-C4' energy: -15.262 flat angles C4'-P-C4' energy: -14.915 flat angles P-C4'-P energy: -12.847 tors. eta vs tors. theta energy: -15.777 Dist. restrs. and SS energy: 1.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -210.457547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.457547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.136393 (E_RNA) where: Base-Base interactions energy: -133.902 where: short stacking energy: -47.640 Base-Backbone interact. energy: -0.135 local terms energy: -77.098825 where: bonds (distance) C4'-P energy: -18.440 bonds (distance) P-C4' energy: -17.942 flat angles C4'-P-C4' energy: -15.451 flat angles P-C4'-P energy: -11.282 tors. eta vs tors. theta energy: -13.984 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -228.550850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.550850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.478673 (E_RNA) where: Base-Base interactions energy: -160.283 where: short stacking energy: -55.816 Base-Backbone interact. energy: -0.342 local terms energy: -69.853389 where: bonds (distance) C4'-P energy: -12.582 bonds (distance) P-C4' energy: -16.613 flat angles C4'-P-C4' energy: -16.999 flat angles P-C4'-P energy: -10.501 tors. eta vs tors. theta energy: -13.158 Dist. restrs. and SS energy: 1.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -187.710246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.710246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.678534 (E_RNA) where: Base-Base interactions energy: -112.599 where: short stacking energy: -56.295 Base-Backbone interact. energy: -2.867 local terms energy: -74.212161 where: bonds (distance) C4'-P energy: -16.763 bonds (distance) P-C4' energy: -13.824 flat angles C4'-P-C4' energy: -16.668 flat angles P-C4'-P energy: -11.432 tors. eta vs tors. theta energy: -15.525 Dist. restrs. and SS energy: 1.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -182.209257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.209257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.211337 (E_RNA) where: Base-Base interactions energy: -123.926 where: short stacking energy: -46.351 Base-Backbone interact. energy: -0.969 local terms energy: -57.316250 where: bonds (distance) C4'-P energy: -12.909 bonds (distance) P-C4' energy: -11.525 flat angles C4'-P-C4' energy: -14.093 flat angles P-C4'-P energy: -7.883 tors. eta vs tors. theta energy: -10.907 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: 187 Temperature: 1.150000 Total energy: -158.571032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.571032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.571032 (E_RNA) where: Base-Base interactions energy: -91.495 where: short stacking energy: -45.040 Base-Backbone interact. energy: -0.020 local terms energy: -67.056083 where: bonds (distance) C4'-P energy: -14.613 bonds (distance) P-C4' energy: -16.762 flat angles C4'-P-C4' energy: -13.607 flat angles P-C4'-P energy: -13.061 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: 7, replica: 4 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -139.723929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.723929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.723929 (E_RNA) where: Base-Base interactions energy: -80.906 where: short stacking energy: -44.299 Base-Backbone interact. energy: -0.113 local terms energy: -58.705025 where: bonds (distance) C4'-P energy: -12.352 bonds (distance) P-C4' energy: -18.132 flat angles C4'-P-C4' energy: -12.134 flat angles P-C4'-P energy: -7.871 tors. eta vs tors. theta energy: -8.217 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: 9 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -135.999100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.999100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.661563 (E_RNA) where: Base-Base interactions energy: -79.581 where: short stacking energy: -40.053 Base-Backbone interact. energy: -0.032 local terms energy: -57.048759 where: bonds (distance) C4'-P energy: -13.212 bonds (distance) P-C4' energy: -8.337 flat angles C4'-P-C4' energy: -14.973 flat angles P-C4'-P energy: -12.553 tors. eta vs tors. theta energy: -7.974 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -139.482459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.482459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.596815 (E_RNA) where: Base-Base interactions energy: -78.103 where: short stacking energy: -45.695 Base-Backbone interact. energy: -0.132 local terms energy: -61.361471 where: bonds (distance) C4'-P energy: -14.366 bonds (distance) P-C4' energy: -15.019 flat angles C4'-P-C4' energy: -16.115 flat angles P-C4'-P energy: -7.644 tors. eta vs tors. theta energy: -8.218 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: 3 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -135.676072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.676072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.676072 (E_RNA) where: Base-Base interactions energy: -85.732 where: short stacking energy: -34.272 Base-Backbone interact. energy: -0.195 local terms energy: -49.749116 where: bonds (distance) C4'-P energy: -11.568 bonds (distance) P-C4' energy: -14.067 flat angles C4'-P-C4' energy: -13.847 flat angles P-C4'-P energy: -6.535 tors. eta vs tors. theta energy: -3.731 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: 1, replica: 1 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -222.209997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.209997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.311434 (E_RNA) where: Base-Base interactions energy: -151.526 where: short stacking energy: -52.111 Base-Backbone interact. energy: -0.672 local terms energy: -70.114116 where: bonds (distance) C4'-P energy: -17.463 bonds (distance) P-C4' energy: -11.579 flat angles C4'-P-C4' energy: -17.642 flat angles P-C4'-P energy: -8.849 tors. eta vs tors. theta energy: -14.581 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: 10 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -235.863263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.863263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.902834 (E_RNA) where: Base-Base interactions energy: -171.515 where: short stacking energy: -55.584 Base-Backbone interact. energy: -0.912 local terms energy: -65.475980 where: bonds (distance) C4'-P energy: -13.979 bonds (distance) P-C4' energy: -16.645 flat angles C4'-P-C4' energy: -15.627 flat angles P-C4'-P energy: -9.410 tors. eta vs tors. theta energy: -9.815 Dist. restrs. and SS energy: 2.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -225.142920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.142920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.824956 (E_RNA) where: Base-Base interactions energy: -155.751 where: short stacking energy: -61.425 Base-Backbone interact. energy: -0.387 local terms energy: -70.686534 where: bonds (distance) C4'-P energy: -13.526 bonds (distance) P-C4' energy: -14.330 flat angles C4'-P-C4' energy: -15.743 flat angles P-C4'-P energy: -11.348 tors. eta vs tors. theta energy: -15.739 Dist. restrs. and SS energy: 1.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -189.894366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.894366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.504230 (E_RNA) where: Base-Base interactions energy: -118.167 where: short stacking energy: -59.612 Base-Backbone interact. energy: -0.292 local terms energy: -72.045564 where: bonds (distance) C4'-P energy: -16.630 bonds (distance) P-C4' energy: -16.193 flat angles C4'-P-C4' energy: -12.538 flat angles P-C4'-P energy: -9.546 tors. eta vs tors. theta energy: -17.138 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: 5, replica: 8 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -180.947531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.947531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.947531 (E_RNA) where: Base-Base interactions energy: -118.117 where: short stacking energy: -36.856 Base-Backbone interact. energy: -0.745 local terms energy: -62.084975 where: bonds (distance) C4'-P energy: -15.999 bonds (distance) P-C4' energy: -15.913 flat angles C4'-P-C4' energy: -11.921 flat angles P-C4'-P energy: -7.105 tors. eta vs tors. theta energy: -11.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -155.400086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.400086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.521391 (E_RNA) where: Base-Base interactions energy: -92.120 where: short stacking energy: -50.859 Base-Backbone interact. energy: 0.314 local terms energy: -64.715216 where: bonds (distance) C4'-P energy: -13.426 bonds (distance) P-C4' energy: -17.517 flat angles C4'-P-C4' energy: -14.324 flat angles P-C4'-P energy: -8.864 tors. eta vs tors. theta energy: -10.586 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -140.189693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.189693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.244013 (E_RNA) where: Base-Base interactions energy: -80.806 where: short stacking energy: -43.830 Base-Backbone interact. energy: -1.005 local terms energy: -58.432799 where: bonds (distance) C4'-P energy: -11.758 bonds (distance) P-C4' energy: -16.318 flat angles C4'-P-C4' energy: -10.739 flat angles P-C4'-P energy: -10.017 tors. eta vs tors. theta energy: -9.601 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -146.772553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.772553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.858565 (E_RNA) where: Base-Base interactions energy: -86.013 where: short stacking energy: -37.654 Base-Backbone interact. energy: -0.623 local terms energy: -60.223295 where: bonds (distance) C4'-P energy: -13.789 bonds (distance) P-C4' energy: -16.181 flat angles C4'-P-C4' energy: -13.763 flat angles P-C4'-P energy: -6.624 tors. eta vs tors. theta energy: -9.867 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: 3 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -141.277129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.277129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.627999 (E_RNA) where: Base-Base interactions energy: -87.866 where: short stacking energy: -39.386 Base-Backbone interact. energy: 3.008 local terms energy: -57.770288 where: bonds (distance) C4'-P energy: -13.067 bonds (distance) P-C4' energy: -13.231 flat angles C4'-P-C4' energy: -14.518 flat angles P-C4'-P energy: -8.649 tors. eta vs tors. theta energy: -8.305 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -119.550519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.550519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.550519 (E_RNA) where: Base-Base interactions energy: -71.973 where: short stacking energy: -28.681 Base-Backbone interact. energy: -0.569 local terms energy: -47.008304 where: bonds (distance) C4'-P energy: -10.607 bonds (distance) P-C4' energy: -16.244 flat angles C4'-P-C4' energy: -12.783 flat angles P-C4'-P energy: -2.596 tors. eta vs tors. theta energy: -4.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -217.706971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.706971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.719961 (E_RNA) where: Base-Base interactions energy: -147.945 where: short stacking energy: -52.885 Base-Backbone interact. energy: -0.271 local terms energy: -69.503779 where: bonds (distance) C4'-P energy: -14.639 bonds (distance) P-C4' energy: -16.395 flat angles C4'-P-C4' energy: -16.213 flat angles P-C4'-P energy: -9.078 tors. eta vs tors. theta energy: -13.178 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -231.791921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.791921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.735758 (E_RNA) where: Base-Base interactions energy: -160.608 where: short stacking energy: -60.165 Base-Backbone interact. energy: -0.261 local terms energy: -72.867707 where: bonds (distance) C4'-P energy: -15.534 bonds (distance) P-C4' energy: -14.936 flat angles C4'-P-C4' energy: -14.666 flat angles P-C4'-P energy: -13.969 tors. eta vs tors. theta energy: -13.762 Dist. restrs. and SS energy: 1.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -221.571086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.571086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.175514 (E_RNA) where: Base-Base interactions energy: -154.805 where: short stacking energy: -53.685 Base-Backbone interact. energy: -0.709 local terms energy: -67.660798 where: bonds (distance) C4'-P energy: -16.371 bonds (distance) P-C4' energy: -15.793 flat angles C4'-P-C4' energy: -15.743 flat angles P-C4'-P energy: -6.355 tors. eta vs tors. theta energy: -13.399 Dist. restrs. and SS energy: 1.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -194.661361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.661361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.667291 (E_RNA) where: Base-Base interactions energy: -125.135 where: short stacking energy: -58.803 Base-Backbone interact. energy: -0.020 local terms energy: -69.512017 where: bonds (distance) C4'-P energy: -14.407 bonds (distance) P-C4' energy: -13.114 flat angles C4'-P-C4' energy: -17.613 flat angles P-C4'-P energy: -11.430 tors. eta vs tors. theta energy: -12.948 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -168.715290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.715290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.191462 (E_RNA) where: Base-Base interactions energy: -104.187 where: short stacking energy: -52.031 Base-Backbone interact. energy: 0.229 local terms energy: -65.232879 where: bonds (distance) C4'-P energy: -9.330 bonds (distance) P-C4' energy: -17.362 flat angles C4'-P-C4' energy: -14.082 flat angles P-C4'-P energy: -11.384 tors. eta vs tors. theta energy: -13.075 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -154.821153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.821153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.053565 (E_RNA) where: Base-Base interactions energy: -84.724 where: short stacking energy: -38.034 Base-Backbone interact. energy: -0.246 local terms energy: -70.082950 where: bonds (distance) C4'-P energy: -18.493 bonds (distance) P-C4' energy: -16.907 flat angles C4'-P-C4' energy: -14.736 flat angles P-C4'-P energy: -8.755 tors. eta vs tors. theta energy: -11.192 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: 7, replica: 7 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -161.175379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.175379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.170724 (E_RNA) where: Base-Base interactions energy: -94.313 where: short stacking energy: -49.275 Base-Backbone interact. energy: -0.036 local terms energy: -67.821494 where: bonds (distance) C4'-P energy: -9.443 bonds (distance) P-C4' energy: -17.526 flat angles C4'-P-C4' energy: -16.403 flat angles P-C4'-P energy: -11.651 tors. eta vs tors. theta energy: -12.797 Dist. restrs. and SS energy: 0.995 (S_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: 189 Temperature: 1.250000 Total energy: -150.944168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.944168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.944168 (E_RNA) where: Base-Base interactions energy: -84.895 where: short stacking energy: -33.680 Base-Backbone interact. energy: -0.238 local terms energy: -65.811320 where: bonds (distance) C4'-P energy: -14.101 bonds (distance) P-C4' energy: -13.468 flat angles C4'-P-C4' energy: -16.769 flat angles P-C4'-P energy: -12.192 tors. eta vs tors. theta energy: -9.281 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: 9, replica: 3 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -133.770702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.770702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.787187 (E_RNA) where: Base-Base interactions energy: -72.100 where: short stacking energy: -39.474 Base-Backbone interact. energy: -0.297 local terms energy: -61.389229 where: bonds (distance) C4'-P energy: -15.174 bonds (distance) P-C4' energy: -14.317 flat angles C4'-P-C4' energy: -16.010 flat angles P-C4'-P energy: -9.361 tors. eta vs tors. theta energy: -6.527 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -114.733158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.733158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.212490 (E_RNA) where: Base-Base interactions energy: -64.785 where: short stacking energy: -29.858 Base-Backbone interact. energy: -1.400 local terms energy: -49.027849 where: bonds (distance) C4'-P energy: -13.389 bonds (distance) P-C4' energy: -15.699 flat angles C4'-P-C4' energy: -12.181 flat angles P-C4'-P energy: -8.973 tors. eta vs tors. theta energy: 1.215 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -237.396805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.396805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.364343 (E_RNA) where: Base-Base interactions energy: -166.935 where: short stacking energy: -64.473 Base-Backbone interact. energy: -0.590 local terms energy: -71.838924 where: bonds (distance) C4'-P energy: -15.464 bonds (distance) P-C4' energy: -17.370 flat angles C4'-P-C4' energy: -13.043 flat angles P-C4'-P energy: -8.749 tors. eta vs tors. theta energy: -17.212 Dist. restrs. and SS energy: 1.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -210.901267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.901267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.324747 (E_RNA) where: Base-Base interactions energy: -143.022 where: short stacking energy: -45.151 Base-Backbone interact. energy: -1.027 local terms energy: -67.276113 where: bonds (distance) C4'-P energy: -17.894 bonds (distance) P-C4' energy: -16.414 flat angles C4'-P-C4' energy: -15.412 flat angles P-C4'-P energy: -10.080 tors. eta vs tors. theta energy: -7.477 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: 3, replica: 2 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -227.029979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.029979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.539867 (E_RNA) where: Base-Base interactions energy: -151.889 where: short stacking energy: -63.286 Base-Backbone interact. energy: -0.418 local terms energy: -76.232469 where: bonds (distance) C4'-P energy: -16.941 bonds (distance) P-C4' energy: -14.687 flat angles C4'-P-C4' energy: -18.322 flat angles P-C4'-P energy: -9.332 tors. eta vs tors. theta energy: -16.950 Dist. restrs. and SS energy: 1.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -174.339923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.339923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.556564 (E_RNA) where: Base-Base interactions energy: -111.175 where: short stacking energy: -37.859 Base-Backbone interact. energy: 0.458 local terms energy: -63.839141 where: bonds (distance) C4'-P energy: -16.668 bonds (distance) P-C4' energy: -13.399 flat angles C4'-P-C4' energy: -13.948 flat angles P-C4'-P energy: -10.721 tors. eta vs tors. theta energy: -9.103 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: 5, replica: 9 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -156.741896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.741896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.741896 (E_RNA) where: Base-Base interactions energy: -86.756 where: short stacking energy: -51.895 Base-Backbone interact. energy: -0.113 local terms energy: -69.873569 where: bonds (distance) C4'-P energy: -17.020 bonds (distance) P-C4' energy: -17.280 flat angles C4'-P-C4' energy: -13.594 flat angles P-C4'-P energy: -11.502 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: 6, replica: 8 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -163.533213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.533213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.533213 (E_RNA) where: Base-Base interactions energy: -95.705 where: short stacking energy: -51.263 Base-Backbone interact. energy: -0.039 local terms energy: -67.788994 where: bonds (distance) C4'-P energy: -12.456 bonds (distance) P-C4' energy: -15.683 flat angles C4'-P-C4' energy: -15.185 flat angles P-C4'-P energy: -9.089 tors. eta vs tors. theta energy: -15.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -165.069160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.069160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.090194 (E_RNA) where: Base-Base interactions energy: -99.614 where: short stacking energy: -49.167 Base-Backbone interact. energy: -0.351 local terms energy: -65.125032 where: bonds (distance) C4'-P energy: -12.399 bonds (distance) P-C4' energy: -13.327 flat angles C4'-P-C4' energy: -15.601 flat angles P-C4'-P energy: -8.745 tors. eta vs tors. theta energy: -15.053 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: 190 Temperature: 1.250000 Total energy: -137.864899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.864899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.873852 (E_RNA) where: Base-Base interactions energy: -76.857 where: short stacking energy: -34.613 Base-Backbone interact. energy: -0.224 local terms energy: -60.792692 where: bonds (distance) C4'-P energy: -14.130 bonds (distance) P-C4' energy: -14.571 flat angles C4'-P-C4' energy: -14.787 flat angles P-C4'-P energy: -10.426 tors. eta vs tors. theta energy: -6.878 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -135.436034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.436034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.023170 (E_RNA) where: Base-Base interactions energy: -76.728 where: short stacking energy: -37.748 Base-Backbone interact. energy: 0.865 local terms energy: -60.160306 where: bonds (distance) C4'-P energy: -16.441 bonds (distance) P-C4' energy: -13.931 flat angles C4'-P-C4' energy: -10.987 flat angles P-C4'-P energy: -8.921 tors. eta vs tors. theta energy: -9.879 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -116.674062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.674062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.859172 (E_RNA) where: Base-Base interactions energy: -63.840 where: short stacking energy: -35.079 Base-Backbone interact. energy: -0.312 local terms energy: -52.706988 where: bonds (distance) C4'-P energy: -15.316 bonds (distance) P-C4' energy: -14.254 flat angles C4'-P-C4' energy: -11.622 flat angles P-C4'-P energy: -7.038 tors. eta vs tors. theta energy: -4.477 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: 1, replica: 10 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -237.933059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.933059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.283922 (E_RNA) where: Base-Base interactions energy: -155.843 where: short stacking energy: -60.916 Base-Backbone interact. energy: 0.402 local terms energy: -83.843614 where: bonds (distance) C4'-P energy: -16.089 bonds (distance) P-C4' energy: -18.523 flat angles C4'-P-C4' energy: -18.210 flat angles P-C4'-P energy: -14.022 tors. eta vs tors. theta energy: -17.000 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -225.517764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.517764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.765043 (E_RNA) where: Base-Base interactions energy: -160.299 where: short stacking energy: -55.491 Base-Backbone interact. energy: -0.079 local terms energy: -66.387626 where: bonds (distance) C4'-P energy: -13.360 bonds (distance) P-C4' energy: -15.638 flat angles C4'-P-C4' energy: -17.230 flat angles P-C4'-P energy: -8.172 tors. eta vs tors. theta energy: -11.988 Dist. restrs. and SS energy: 1.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -207.691776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.691776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.744128 (E_RNA) where: Base-Base interactions energy: -140.782 where: short stacking energy: -43.948 Base-Backbone interact. energy: 0.032 local terms energy: -66.993675 where: bonds (distance) C4'-P energy: -16.743 bonds (distance) P-C4' energy: -16.949 flat angles C4'-P-C4' energy: -16.421 flat angles P-C4'-P energy: -10.568 tors. eta vs tors. theta energy: -6.313 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: 9 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -150.419322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.419322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.433546 (E_RNA) where: Base-Base interactions energy: -81.079 where: short stacking energy: -47.561 Base-Backbone interact. energy: 0.404 local terms energy: -69.759015 where: bonds (distance) C4'-P energy: -15.029 bonds (distance) P-C4' energy: -15.703 flat angles C4'-P-C4' energy: -18.323 flat angles P-C4'-P energy: -9.810 tors. eta vs tors. theta energy: -10.894 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: 5 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -174.814821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.814821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.941315 (E_RNA) where: Base-Base interactions energy: -107.163 where: short stacking energy: -39.357 Base-Backbone interact. energy: -0.513 local terms energy: -67.265561 where: bonds (distance) C4'-P energy: -15.285 bonds (distance) P-C4' energy: -12.601 flat angles C4'-P-C4' energy: -16.593 flat angles P-C4'-P energy: -12.618 tors. eta vs tors. theta energy: -10.168 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: 4 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -165.896117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.896117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.903573 (E_RNA) where: Base-Base interactions energy: -106.436 where: short stacking energy: -44.794 Base-Backbone interact. energy: -0.235 local terms energy: -59.232501 where: bonds (distance) C4'-P energy: -12.773 bonds (distance) P-C4' energy: -14.726 flat angles C4'-P-C4' energy: -12.272 flat angles P-C4'-P energy: -5.919 tors. eta vs tors. theta energy: -13.543 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -141.934603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.934603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.354631 (E_RNA) where: Base-Base interactions energy: -77.963 where: short stacking energy: -40.660 Base-Backbone interact. energy: -0.426 local terms energy: -63.965912 where: bonds (distance) C4'-P energy: -14.632 bonds (distance) P-C4' energy: -16.374 flat angles C4'-P-C4' energy: -16.410 flat angles P-C4'-P energy: -8.470 tors. eta vs tors. theta energy: -8.080 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -133.841228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.841228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.013691 (E_RNA) where: Base-Base interactions energy: -80.981 where: short stacking energy: -35.559 Base-Backbone interact. energy: -1.658 local terms energy: -51.375125 where: bonds (distance) C4'-P energy: -9.468 bonds (distance) P-C4' energy: -16.407 flat angles C4'-P-C4' energy: -15.918 flat angles P-C4'-P energy: -5.185 tors. eta vs tors. theta energy: -4.396 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: 7 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -98.296610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.296610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.592465 (E_RNA) where: Base-Base interactions energy: -48.618 where: short stacking energy: -20.665 Base-Backbone interact. energy: -0.219 local terms energy: -49.755448 where: bonds (distance) C4'-P energy: -9.866 bonds (distance) P-C4' energy: -18.489 flat angles C4'-P-C4' energy: -13.723 flat angles P-C4'-P energy: -10.423 tors. eta vs tors. theta energy: 2.746 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -134.427935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.427935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.427935 (E_RNA) where: Base-Base interactions energy: -78.281 where: short stacking energy: -37.367 Base-Backbone interact. energy: -1.310 local terms energy: -54.836397 where: bonds (distance) C4'-P energy: -15.414 bonds (distance) P-C4' energy: -12.810 flat angles C4'-P-C4' energy: -12.607 flat angles P-C4'-P energy: -7.942 tors. eta vs tors. theta energy: -6.063 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: 1, replica: 2 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -230.080368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.080368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.895720 (E_RNA) where: Base-Base interactions energy: -154.522 where: short stacking energy: -55.322 Base-Backbone interact. energy: 0.152 local terms energy: -76.525686 where: bonds (distance) C4'-P energy: -17.827 bonds (distance) P-C4' energy: -17.520 flat angles C4'-P-C4' energy: -17.110 flat angles P-C4'-P energy: -11.158 tors. eta vs tors. theta energy: -12.910 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -234.266922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.266922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.464124 (E_RNA) where: Base-Base interactions energy: -165.852 where: short stacking energy: -63.646 Base-Backbone interact. energy: -0.188 local terms energy: -69.423551 where: bonds (distance) C4'-P energy: -15.128 bonds (distance) P-C4' energy: -14.020 flat angles C4'-P-C4' energy: -12.271 flat angles P-C4'-P energy: -9.222 tors. eta vs tors. theta energy: -18.782 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -208.193012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.193012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.198907 (E_RNA) where: Base-Base interactions energy: -141.686 where: short stacking energy: -42.072 Base-Backbone interact. energy: -0.879 local terms energy: -65.633316 where: bonds (distance) C4'-P energy: -17.243 bonds (distance) P-C4' energy: -17.022 flat angles C4'-P-C4' energy: -17.469 flat angles P-C4'-P energy: -9.301 tors. eta vs tors. theta energy: -4.598 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: 9 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -158.767582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.767582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.816635 (E_RNA) where: Base-Base interactions energy: -89.655 where: short stacking energy: -53.919 Base-Backbone interact. energy: -0.196 local terms energy: -68.965382 where: bonds (distance) C4'-P energy: -16.487 bonds (distance) P-C4' energy: -16.122 flat angles C4'-P-C4' energy: -13.976 flat angles P-C4'-P energy: -8.752 tors. eta vs tors. theta energy: -13.629 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: 192 Temperature: 1.100000 Total energy: -173.731926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.731926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.642079 (E_RNA) where: Base-Base interactions energy: -111.413 where: short stacking energy: -53.288 Base-Backbone interact. energy: -1.450 local terms energy: -62.779236 where: bonds (distance) C4'-P energy: -12.475 bonds (distance) P-C4' energy: -12.690 flat angles C4'-P-C4' energy: -13.742 flat angles P-C4'-P energy: -7.293 tors. eta vs tors. theta energy: -16.579 Dist. restrs. and SS energy: 1.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -169.129451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.129451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.153213 (E_RNA) where: Base-Base interactions energy: -107.089 where: short stacking energy: -39.412 Base-Backbone interact. energy: -0.016 local terms energy: -62.048159 where: bonds (distance) C4'-P energy: -11.676 bonds (distance) P-C4' energy: -15.242 flat angles C4'-P-C4' energy: -14.227 flat angles P-C4'-P energy: -7.845 tors. eta vs tors. theta energy: -13.058 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: 8 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -159.306817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.306817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.324820 (E_RNA) where: Base-Base interactions energy: -91.678 where: short stacking energy: -44.366 Base-Backbone interact. energy: 1.555 local terms energy: -69.202048 where: bonds (distance) C4'-P energy: -14.818 bonds (distance) P-C4' energy: -18.852 flat angles C4'-P-C4' energy: -13.139 flat angles P-C4'-P energy: -7.913 tors. eta vs tors. theta energy: -14.480 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -128.409297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.409297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.476388 (E_RNA) where: Base-Base interactions energy: -76.504 where: short stacking energy: -38.045 Base-Backbone interact. energy: -0.014 local terms energy: -51.957839 where: bonds (distance) C4'-P energy: -16.923 bonds (distance) P-C4' energy: -10.587 flat angles C4'-P-C4' energy: -13.081 flat angles P-C4'-P energy: -9.452 tors. eta vs tors. theta energy: -1.914 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: 6 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -135.105518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.105518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.113140 (E_RNA) where: Base-Base interactions energy: -75.680 where: short stacking energy: -26.090 Base-Backbone interact. energy: -0.131 local terms energy: -59.301888 where: bonds (distance) C4'-P energy: -13.589 bonds (distance) P-C4' energy: -16.675 flat angles C4'-P-C4' energy: -12.968 flat angles P-C4'-P energy: -12.442 tors. eta vs tors. theta energy: -3.628 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: 192 Temperature: 1.350000 Total energy: -99.501621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.501621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.547016 (E_RNA) where: Base-Base interactions energy: -46.527 where: short stacking energy: -14.247 Base-Backbone interact. energy: -0.426 local terms energy: -52.593142 where: bonds (distance) C4'-P energy: -14.093 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -13.458 flat angles P-C4'-P energy: -7.592 tors. eta vs tors. theta energy: 0.506 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: 2 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -231.774017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.774017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.547212 (E_RNA) where: Base-Base interactions energy: -158.540 where: short stacking energy: -58.607 Base-Backbone interact. energy: -0.242 local terms energy: -74.764807 where: bonds (distance) C4'-P energy: -15.153 bonds (distance) P-C4' energy: -15.290 flat angles C4'-P-C4' energy: -16.984 flat angles P-C4'-P energy: -11.944 tors. eta vs tors. theta energy: -15.394 Dist. restrs. and SS energy: 1.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -231.357824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.357824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.864090 (E_RNA) where: Base-Base interactions energy: -168.211 where: short stacking energy: -64.896 Base-Backbone interact. energy: 1.133 local terms energy: -65.786674 where: bonds (distance) C4'-P energy: -13.278 bonds (distance) P-C4' energy: -16.886 flat angles C4'-P-C4' energy: -10.989 flat angles P-C4'-P energy: -6.355 tors. eta vs tors. theta energy: -18.279 Dist. restrs. and SS energy: 1.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -203.424604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.424604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.424604 (E_RNA) where: Base-Base interactions energy: -142.682 where: short stacking energy: -44.487 Base-Backbone interact. energy: -1.428 local terms energy: -59.314306 where: bonds (distance) C4'-P energy: -11.600 bonds (distance) P-C4' energy: -15.782 flat angles C4'-P-C4' energy: -16.096 flat angles P-C4'-P energy: -8.112 tors. eta vs tors. theta energy: -7.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -176.820097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.820097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.680005 (E_RNA) where: Base-Base interactions energy: -112.975 where: short stacking energy: -56.806 Base-Backbone interact. energy: -0.004 local terms energy: -64.701330 where: bonds (distance) C4'-P energy: -15.194 bonds (distance) P-C4' energy: -13.417 flat angles C4'-P-C4' energy: -14.851 flat angles P-C4'-P energy: -10.871 tors. eta vs tors. theta energy: -10.368 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -147.602963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.602963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.602963 (E_RNA) where: Base-Base interactions energy: -74.272 where: short stacking energy: -43.751 Base-Backbone interact. energy: -0.015 local terms energy: -73.315924 where: bonds (distance) C4'-P energy: -17.770 bonds (distance) P-C4' energy: -18.444 flat angles C4'-P-C4' energy: -15.665 flat angles P-C4'-P energy: -7.687 tors. eta vs tors. theta energy: -13.750 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: 6, replica: 8 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -164.725756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.725756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.753159 (E_RNA) where: Base-Base interactions energy: -94.095 where: short stacking energy: -46.706 Base-Backbone interact. energy: -0.110 local terms energy: -70.547674 where: bonds (distance) C4'-P energy: -9.899 bonds (distance) P-C4' energy: -18.784 flat angles C4'-P-C4' energy: -14.117 flat angles P-C4'-P energy: -12.556 tors. eta vs tors. theta energy: -15.192 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: 5 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -136.960606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.960606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.695971 (E_RNA) where: Base-Base interactions energy: -76.522 where: short stacking energy: -37.784 Base-Backbone interact. energy: -0.237 local terms energy: -61.937117 where: bonds (distance) C4'-P energy: -13.082 bonds (distance) P-C4' energy: -18.193 flat angles C4'-P-C4' energy: -11.706 flat angles P-C4'-P energy: -11.965 tors. eta vs tors. theta energy: -6.992 Dist. restrs. and SS energy: 1.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -142.690363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.690363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.788099 (E_RNA) where: Base-Base interactions energy: -83.161 where: short stacking energy: -44.813 Base-Backbone interact. energy: -0.046 local terms energy: -60.581242 where: bonds (distance) C4'-P energy: -14.018 bonds (distance) P-C4' energy: -15.970 flat angles C4'-P-C4' energy: -16.677 flat angles P-C4'-P energy: -3.296 tors. eta vs tors. theta energy: -10.620 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -137.395836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.395836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.570847 (E_RNA) where: Base-Base interactions energy: -82.458 where: short stacking energy: -45.105 Base-Backbone interact. energy: -0.622 local terms energy: -54.491460 where: bonds (distance) C4'-P energy: -10.793 bonds (distance) P-C4' energy: -14.405 flat angles C4'-P-C4' energy: -12.007 flat angles P-C4'-P energy: -12.540 tors. eta vs tors. theta energy: -4.747 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -121.146342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.146342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.799537 (E_RNA) where: Base-Base interactions energy: -66.783 where: short stacking energy: -34.929 Base-Backbone interact. energy: -1.186 local terms energy: -55.830391 where: bonds (distance) C4'-P energy: -15.787 bonds (distance) P-C4' energy: -16.544 flat angles C4'-P-C4' energy: -11.640 flat angles P-C4'-P energy: -6.505 tors. eta vs tors. theta energy: -5.355 Dist. restrs. and SS energy: 2.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -237.959228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.959228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.635513 (E_RNA) where: Base-Base interactions energy: -163.540 where: short stacking energy: -62.142 Base-Backbone interact. energy: -0.390 local terms energy: -75.705282 where: bonds (distance) C4'-P energy: -16.470 bonds (distance) P-C4' energy: -16.171 flat angles C4'-P-C4' energy: -17.588 flat angles P-C4'-P energy: -10.028 tors. eta vs tors. theta energy: -15.449 Dist. restrs. and SS energy: 1.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -230.213303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.213303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.438166 (E_RNA) where: Base-Base interactions energy: -164.689 where: short stacking energy: -63.538 Base-Backbone interact. energy: -0.774 local terms energy: -65.975250 where: bonds (distance) C4'-P energy: -13.659 bonds (distance) P-C4' energy: -15.095 flat angles C4'-P-C4' energy: -9.959 flat angles P-C4'-P energy: -8.269 tors. eta vs tors. theta energy: -18.993 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: 3, replica: 1 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -197.576549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.576549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.576549 (E_RNA) where: Base-Base interactions energy: -139.219 where: short stacking energy: -38.320 Base-Backbone interact. energy: 1.127 local terms energy: -59.484684 where: bonds (distance) C4'-P energy: -13.821 bonds (distance) P-C4' energy: -15.570 flat angles C4'-P-C4' energy: -13.570 flat angles P-C4'-P energy: -9.312 tors. eta vs tors. theta energy: -7.212 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: 4, replica: 4 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -179.211533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.211533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.211533 (E_RNA) where: Base-Base interactions energy: -109.343 where: short stacking energy: -51.446 Base-Backbone interact. energy: -0.697 local terms energy: -69.170712 where: bonds (distance) C4'-P energy: -14.748 bonds (distance) P-C4' energy: -16.956 flat angles C4'-P-C4' energy: -15.140 flat angles P-C4'-P energy: -8.923 tors. eta vs tors. theta energy: -13.404 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: 8 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -171.572885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.572885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.884993 (E_RNA) where: Base-Base interactions energy: -95.916 where: short stacking energy: -51.198 Base-Backbone interact. energy: -0.010 local terms energy: -75.959527 where: bonds (distance) C4'-P energy: -14.817 bonds (distance) P-C4' energy: -16.708 flat angles C4'-P-C4' energy: -17.327 flat angles P-C4'-P energy: -8.912 tors. eta vs tors. theta energy: -18.195 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -138.223999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.223999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.256773 (E_RNA) where: Base-Base interactions energy: -83.484 where: short stacking energy: -36.485 Base-Backbone interact. energy: -0.148 local terms energy: -54.624376 where: bonds (distance) C4'-P energy: -13.489 bonds (distance) P-C4' energy: -17.337 flat angles C4'-P-C4' energy: -14.182 flat angles P-C4'-P energy: -5.241 tors. eta vs tors. theta energy: -4.376 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: 7, replica: 6 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -151.053642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.053642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.815844 (E_RNA) where: Base-Base interactions energy: -95.394 where: short stacking energy: -49.466 Base-Backbone interact. energy: -1.061 local terms energy: -55.360651 where: bonds (distance) C4'-P energy: -15.712 bonds (distance) P-C4' energy: -10.920 flat angles C4'-P-C4' energy: -15.186 flat angles P-C4'-P energy: -6.740 tors. eta vs tors. theta energy: -6.803 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -140.440290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.440290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.083432 (E_RNA) where: Base-Base interactions energy: -85.373 where: short stacking energy: -34.810 Base-Backbone interact. energy: -0.090 local terms energy: -55.620667 where: bonds (distance) C4'-P energy: -15.008 bonds (distance) P-C4' energy: -12.361 flat angles C4'-P-C4' energy: -9.505 flat angles P-C4'-P energy: -11.420 tors. eta vs tors. theta energy: -7.327 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -135.298412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.298412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.050743 (E_RNA) where: Base-Base interactions energy: -82.594 where: short stacking energy: -34.594 Base-Backbone interact. energy: -0.044 local terms energy: -53.412662 where: bonds (distance) C4'-P energy: -12.552 bonds (distance) P-C4' energy: -15.565 flat angles C4'-P-C4' energy: -12.150 flat angles P-C4'-P energy: -5.938 tors. eta vs tors. theta energy: -7.208 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -129.330569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.330569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.457187 (E_RNA) where: Base-Base interactions energy: -66.413 where: short stacking energy: -38.232 Base-Backbone interact. energy: -0.142 local terms energy: -62.902868 where: bonds (distance) C4'-P energy: -17.721 bonds (distance) P-C4' energy: -16.846 flat angles C4'-P-C4' energy: -10.348 flat angles P-C4'-P energy: -5.101 tors. eta vs tors. theta energy: -12.887 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: 195 Temperature: 0.900000 Total energy: -245.587944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.587944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.136640 (E_RNA) where: Base-Base interactions energy: -174.035 where: short stacking energy: -68.491 Base-Backbone interact. energy: -0.272 local terms energy: -72.829423 where: bonds (distance) C4'-P energy: -16.089 bonds (distance) P-C4' energy: -15.388 flat angles C4'-P-C4' energy: -14.934 flat angles P-C4'-P energy: -10.976 tors. eta vs tors. theta energy: -15.443 Dist. restrs. and SS energy: 1.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -222.357754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.357754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.886027 (E_RNA) where: Base-Base interactions energy: -148.307 where: short stacking energy: -55.826 Base-Backbone interact. energy: -0.925 local terms energy: -74.653701 where: bonds (distance) C4'-P energy: -15.671 bonds (distance) P-C4' energy: -13.461 flat angles C4'-P-C4' energy: -16.972 flat angles P-C4'-P energy: -12.574 tors. eta vs tors. theta energy: -15.976 Dist. restrs. and SS energy: 1.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -181.628153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.628153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.628153 (E_RNA) where: Base-Base interactions energy: -113.927 where: short stacking energy: -44.487 Base-Backbone interact. energy: 0.018 local terms energy: -67.718886 where: bonds (distance) C4'-P energy: -15.187 bonds (distance) P-C4' energy: -18.034 flat angles C4'-P-C4' energy: -16.288 flat angles P-C4'-P energy: -11.822 tors. eta vs tors. theta energy: -6.389 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: 8 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -184.425976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.425976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.425976 (E_RNA) where: Base-Base interactions energy: -113.904 where: short stacking energy: -58.191 Base-Backbone interact. energy: -0.327 local terms energy: -70.195375 where: bonds (distance) C4'-P energy: -12.802 bonds (distance) P-C4' energy: -16.227 flat angles C4'-P-C4' energy: -16.351 flat angles P-C4'-P energy: -8.967 tors. eta vs tors. theta energy: -15.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -187.564661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.564661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.610075 (E_RNA) where: Base-Base interactions energy: -126.164 where: short stacking energy: -60.068 Base-Backbone interact. energy: -0.311 local terms energy: -62.134611 where: bonds (distance) C4'-P energy: -14.617 bonds (distance) P-C4' energy: -15.769 flat angles C4'-P-C4' energy: -9.803 flat angles P-C4'-P energy: -11.178 tors. eta vs tors. theta energy: -10.768 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -170.664413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.664413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.758437 (E_RNA) where: Base-Base interactions energy: -103.825 where: short stacking energy: -45.777 Base-Backbone interact. energy: -0.754 local terms energy: -66.179219 where: bonds (distance) C4'-P energy: -15.501 bonds (distance) P-C4' energy: -16.888 flat angles C4'-P-C4' energy: -14.367 flat angles P-C4'-P energy: -7.743 tors. eta vs tors. theta energy: -11.679 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: 9 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -131.767479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.767479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.327417 (E_RNA) where: Base-Base interactions energy: -76.414 where: short stacking energy: -38.499 Base-Backbone interact. energy: -0.194 local terms energy: -56.720071 where: bonds (distance) C4'-P energy: -14.126 bonds (distance) P-C4' energy: -11.147 flat angles C4'-P-C4' energy: -9.423 flat angles P-C4'-P energy: -13.025 tors. eta vs tors. theta energy: -8.999 Dist. restrs. and SS energy: 1.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -138.090939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.090939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.387050 (E_RNA) where: Base-Base interactions energy: -80.462 where: short stacking energy: -40.533 Base-Backbone interact. energy: -0.360 local terms energy: -57.564831 where: bonds (distance) C4'-P energy: -16.303 bonds (distance) P-C4' energy: -11.324 flat angles C4'-P-C4' energy: -13.154 flat angles P-C4'-P energy: -10.791 tors. eta vs tors. theta energy: -5.993 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -146.449138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.449138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.484646 (E_RNA) where: Base-Base interactions energy: -88.410 where: short stacking energy: -45.181 Base-Backbone interact. energy: -0.056 local terms energy: -58.019215 where: bonds (distance) C4'-P energy: -13.501 bonds (distance) P-C4' energy: -12.711 flat angles C4'-P-C4' energy: -15.399 flat angles P-C4'-P energy: -8.855 tors. eta vs tors. theta energy: -7.554 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: 7 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -133.041940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.041940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.189042 (E_RNA) where: Base-Base interactions energy: -73.812 where: short stacking energy: -35.364 Base-Backbone interact. energy: -0.171 local terms energy: -60.206098 where: bonds (distance) C4'-P energy: -15.409 bonds (distance) P-C4' energy: -14.320 flat angles C4'-P-C4' energy: -13.869 flat angles P-C4'-P energy: -8.844 tors. eta vs tors. theta energy: -7.765 Dist. restrs. and SS energy: 1.147 (S_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: 196 Temperature: 0.900000 Total energy: -243.732163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.732163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.080939 (E_RNA) where: Base-Base interactions energy: -174.852 where: short stacking energy: -63.130 Base-Backbone interact. energy: -0.298 local terms energy: -69.931083 where: bonds (distance) C4'-P energy: -14.017 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -16.549 flat angles P-C4'-P energy: -7.753 tors. eta vs tors. theta energy: -15.170 Dist. restrs. and SS energy: 1.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -233.267881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.267881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.253265 (E_RNA) where: Base-Base interactions energy: -159.185 where: short stacking energy: -69.070 Base-Backbone interact. energy: -0.176 local terms energy: -75.892584 where: bonds (distance) C4'-P energy: -15.737 bonds (distance) P-C4' energy: -18.000 flat angles C4'-P-C4' energy: -16.067 flat angles P-C4'-P energy: -9.954 tors. eta vs tors. theta energy: -16.135 Dist. restrs. and SS energy: 1.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -195.691547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.691547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.694362 (E_RNA) where: Base-Base interactions energy: -124.347 where: short stacking energy: -57.973 Base-Backbone interact. energy: -0.009 local terms energy: -71.338844 where: bonds (distance) C4'-P energy: -17.058 bonds (distance) P-C4' energy: -13.009 flat angles C4'-P-C4' energy: -15.515 flat angles P-C4'-P energy: -8.580 tors. eta vs tors. theta energy: -17.177 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: 196 Temperature: 1.050000 Total energy: -193.993680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.993680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.010392 (E_RNA) where: Base-Base interactions energy: -130.070 where: short stacking energy: -55.594 Base-Backbone interact. energy: -0.005 local terms energy: -63.935870 where: bonds (distance) C4'-P energy: -14.089 bonds (distance) P-C4' energy: -16.113 flat angles C4'-P-C4' energy: -12.028 flat angles P-C4'-P energy: -5.964 tors. eta vs tors. theta energy: -15.742 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -182.122067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.122067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.122067 (E_RNA) where: Base-Base interactions energy: -112.742 where: short stacking energy: -58.116 Base-Backbone interact. energy: -0.132 local terms energy: -69.247611 where: bonds (distance) C4'-P energy: -14.896 bonds (distance) P-C4' energy: -18.235 flat angles C4'-P-C4' energy: -14.457 flat angles P-C4'-P energy: -6.523 tors. eta vs tors. theta energy: -15.137 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: 6 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -150.944037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.944037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.125027 (E_RNA) where: Base-Base interactions energy: -86.407 where: short stacking energy: -33.810 Base-Backbone interact. energy: -0.217 local terms energy: -64.501491 where: bonds (distance) C4'-P energy: -16.639 bonds (distance) P-C4' energy: -14.534 flat angles C4'-P-C4' energy: -16.640 flat angles P-C4'-P energy: -10.136 tors. eta vs tors. theta energy: -6.552 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: 7, replica: 9 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -123.167255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.167255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.435813 (E_RNA) where: Base-Base interactions energy: -70.969 where: short stacking energy: -41.913 Base-Backbone interact. energy: -0.195 local terms energy: -52.271968 where: bonds (distance) C4'-P energy: -11.112 bonds (distance) P-C4' energy: -10.260 flat angles C4'-P-C4' energy: -16.818 flat angles P-C4'-P energy: -8.163 tors. eta vs tors. theta energy: -5.919 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: 196 Temperature: 1.250000 Total energy: -145.525737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.525737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.576896 (E_RNA) where: Base-Base interactions energy: -89.304 where: short stacking energy: -41.699 Base-Backbone interact. energy: -0.111 local terms energy: -56.162035 where: bonds (distance) C4'-P energy: -13.058 bonds (distance) P-C4' energy: -17.442 flat angles C4'-P-C4' energy: -7.721 flat angles P-C4'-P energy: -9.448 tors. eta vs tors. theta energy: -8.493 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -148.228118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.228118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.565827 (E_RNA) where: Base-Base interactions energy: -76.174 where: short stacking energy: -50.959 Base-Backbone interact. energy: -2.169 local terms energy: -70.222731 where: bonds (distance) C4'-P energy: -11.717 bonds (distance) P-C4' energy: -15.386 flat angles C4'-P-C4' energy: -16.271 flat angles P-C4'-P energy: -9.320 tors. eta vs tors. theta energy: -17.529 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -112.689305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.689305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.002494 (E_RNA) where: Base-Base interactions energy: -66.827 where: short stacking energy: -25.084 Base-Backbone interact. energy: -0.562 local terms energy: -46.613726 where: bonds (distance) C4'-P energy: -14.959 bonds (distance) P-C4' energy: -14.954 flat angles C4'-P-C4' energy: -14.892 flat angles P-C4'-P energy: -1.733 tors. eta vs tors. theta energy: -0.076 Dist. restrs. and SS energy: 1.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -243.843705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.843705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.193920 (E_RNA) where: Base-Base interactions energy: -169.404 where: short stacking energy: -62.266 Base-Backbone interact. energy: -0.202 local terms energy: -75.587246 where: bonds (distance) C4'-P energy: -13.352 bonds (distance) P-C4' energy: -15.552 flat angles C4'-P-C4' energy: -19.012 flat angles P-C4'-P energy: -10.199 tors. eta vs tors. theta energy: -17.472 Dist. restrs. and SS energy: 1.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -202.521625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.521625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.556173 (E_RNA) where: Base-Base interactions energy: -123.989 where: short stacking energy: -59.295 Base-Backbone interact. energy: -0.010 local terms energy: -78.557224 where: bonds (distance) C4'-P energy: -14.598 bonds (distance) P-C4' energy: -15.524 flat angles C4'-P-C4' energy: -15.145 flat angles P-C4'-P energy: -13.230 tors. eta vs tors. theta energy: -20.061 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -223.068980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.068980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.970926 (E_RNA) where: Base-Base interactions energy: -149.223 where: short stacking energy: -65.422 Base-Backbone interact. energy: -0.051 local terms energy: -74.696783 where: bonds (distance) C4'-P energy: -14.996 bonds (distance) P-C4' energy: -15.441 flat angles C4'-P-C4' energy: -14.785 flat angles P-C4'-P energy: -11.250 tors. eta vs tors. theta energy: -18.225 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -182.754857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.754857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.769826 (E_RNA) where: Base-Base interactions energy: -115.714 where: short stacking energy: -49.364 Base-Backbone interact. energy: -0.142 local terms energy: -66.913883 where: bonds (distance) C4'-P energy: -16.957 bonds (distance) P-C4' energy: -15.294 flat angles C4'-P-C4' energy: -10.472 flat angles P-C4'-P energy: -10.519 tors. eta vs tors. theta energy: -13.671 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: 4 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -178.964766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.964766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.979816 (E_RNA) where: Base-Base interactions energy: -112.772 where: short stacking energy: -64.872 Base-Backbone interact. energy: -0.342 local terms energy: -65.866602 where: bonds (distance) C4'-P energy: -16.034 bonds (distance) P-C4' energy: -13.520 flat angles C4'-P-C4' energy: -14.168 flat angles P-C4'-P energy: -6.292 tors. eta vs tors. theta energy: -15.853 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: 6 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -151.866061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.866061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.910760 (E_RNA) where: Base-Base interactions energy: -90.748 where: short stacking energy: -35.233 Base-Backbone interact. energy: -0.176 local terms energy: -60.986541 where: bonds (distance) C4'-P energy: -16.060 bonds (distance) P-C4' energy: -16.116 flat angles C4'-P-C4' energy: -13.946 flat angles P-C4'-P energy: -10.824 tors. eta vs tors. theta energy: -4.040 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -153.157884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.157884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.157884 (E_RNA) where: Base-Base interactions energy: -96.361 where: short stacking energy: -48.037 Base-Backbone interact. energy: 3.609 local terms energy: -60.406016 where: bonds (distance) C4'-P energy: -15.430 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -13.715 flat angles P-C4'-P energy: -4.930 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: 8, replica: 3 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -135.239599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.239599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.239599 (E_RNA) where: Base-Base interactions energy: -82.347 where: short stacking energy: -39.358 Base-Backbone interact. energy: -0.191 local terms energy: -52.701922 where: bonds (distance) C4'-P energy: -9.747 bonds (distance) P-C4' energy: -14.131 flat angles C4'-P-C4' energy: -9.723 flat angles P-C4'-P energy: -13.082 tors. eta vs tors. theta energy: -6.019 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: 9, replica: 5 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -133.753531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.753531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.832888 (E_RNA) where: Base-Base interactions energy: -78.330 where: short stacking energy: -37.349 Base-Backbone interact. energy: 0.022 local terms energy: -55.525352 where: bonds (distance) C4'-P energy: -10.615 bonds (distance) P-C4' energy: -17.481 flat angles C4'-P-C4' energy: -14.041 flat angles P-C4'-P energy: -6.257 tors. eta vs tors. theta energy: -7.131 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: 7 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -123.298118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.298118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.514494 (E_RNA) where: Base-Base interactions energy: -77.562 where: short stacking energy: -24.391 Base-Backbone interact. energy: 0.241 local terms energy: -47.193197 where: bonds (distance) C4'-P energy: -11.602 bonds (distance) P-C4' energy: -14.828 flat angles C4'-P-C4' energy: -11.104 flat angles P-C4'-P energy: -4.401 tors. eta vs tors. theta energy: -5.258 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -228.690853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.690853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.232573 (E_RNA) where: Base-Base interactions energy: -163.340 where: short stacking energy: -63.097 Base-Backbone interact. energy: -0.574 local terms energy: -66.318499 where: bonds (distance) C4'-P energy: -12.400 bonds (distance) P-C4' energy: -16.511 flat angles C4'-P-C4' energy: -14.375 flat angles P-C4'-P energy: -5.339 tors. eta vs tors. theta energy: -17.693 Dist. restrs. and SS energy: 1.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -187.400312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.400312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.401111 (E_RNA) where: Base-Base interactions energy: -113.975 where: short stacking energy: -50.089 Base-Backbone interact. energy: -0.129 local terms energy: -73.297692 where: bonds (distance) C4'-P energy: -12.445 bonds (distance) P-C4' energy: -17.610 flat angles C4'-P-C4' energy: -14.986 flat angles P-C4'-P energy: -12.127 tors. eta vs tors. theta energy: -16.130 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: 198 Temperature: 1.000000 Total energy: -225.846255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.846255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.052599 (E_RNA) where: Base-Base interactions energy: -153.371 where: short stacking energy: -62.869 Base-Backbone interact. energy: -0.185 local terms energy: -73.496435 where: bonds (distance) C4'-P energy: -14.773 bonds (distance) P-C4' energy: -16.860 flat angles C4'-P-C4' energy: -14.584 flat angles P-C4'-P energy: -11.542 tors. eta vs tors. theta energy: -15.737 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -178.898098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.898098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.010841 (E_RNA) where: Base-Base interactions energy: -114.692 where: short stacking energy: -47.531 Base-Backbone interact. energy: -0.614 local terms energy: -63.704947 where: bonds (distance) C4'-P energy: -15.952 bonds (distance) P-C4' energy: -17.106 flat angles C4'-P-C4' energy: -14.436 flat angles P-C4'-P energy: -6.343 tors. eta vs tors. theta energy: -9.868 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: 5, replica: 4 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -157.444970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.444970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.516947 (E_RNA) where: Base-Base interactions energy: -97.568 where: short stacking energy: -45.874 Base-Backbone interact. energy: -0.105 local terms energy: -59.844198 where: bonds (distance) C4'-P energy: -13.336 bonds (distance) P-C4' energy: -17.674 flat angles C4'-P-C4' energy: -14.426 flat angles P-C4'-P energy: -7.651 tors. eta vs tors. theta energy: -6.757 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: 6 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -145.837522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.837522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.894766 (E_RNA) where: Base-Base interactions energy: -85.964 where: short stacking energy: -44.035 Base-Backbone interact. energy: 0.122 local terms energy: -60.052231 where: bonds (distance) C4'-P energy: -12.693 bonds (distance) P-C4' energy: -14.691 flat angles C4'-P-C4' energy: -15.378 flat angles P-C4'-P energy: -10.843 tors. eta vs tors. theta energy: -6.448 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: 3 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -146.025420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.025420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.620588 (E_RNA) where: Base-Base interactions energy: -86.871 where: short stacking energy: -43.811 Base-Backbone interact. energy: -0.117 local terms energy: -59.632029 where: bonds (distance) C4'-P energy: -12.517 bonds (distance) P-C4' energy: -12.650 flat angles C4'-P-C4' energy: -12.811 flat angles P-C4'-P energy: -9.890 tors. eta vs tors. theta energy: -11.763 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -140.479010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.479010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.220461 (E_RNA) where: Base-Base interactions energy: -79.778 where: short stacking energy: -38.751 Base-Backbone interact. energy: -0.024 local terms energy: -61.419009 where: bonds (distance) C4'-P energy: -9.448 bonds (distance) P-C4' energy: -15.441 flat angles C4'-P-C4' energy: -15.715 flat angles P-C4'-P energy: -6.545 tors. eta vs tors. theta energy: -14.270 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -158.561650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.561650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.426730 (E_RNA) where: Base-Base interactions energy: -95.816 where: short stacking energy: -54.695 Base-Backbone interact. energy: -0.027 local terms energy: -63.584211 where: bonds (distance) C4'-P energy: -16.308 bonds (distance) P-C4' energy: -16.668 flat angles C4'-P-C4' energy: -13.888 flat angles P-C4'-P energy: -8.062 tors. eta vs tors. theta energy: -8.659 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -139.978933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.978933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.015958 (E_RNA) where: Base-Base interactions energy: -79.447 where: short stacking energy: -42.813 Base-Backbone interact. energy: -1.058 local terms energy: -59.510490 where: bonds (distance) C4'-P energy: -10.889 bonds (distance) P-C4' energy: -16.886 flat angles C4'-P-C4' energy: -12.350 flat angles P-C4'-P energy: -9.534 tors. eta vs tors. theta energy: -9.852 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: 10 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -241.542222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.542222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.914639 (E_RNA) where: Base-Base interactions energy: -166.799 where: short stacking energy: -66.454 Base-Backbone interact. energy: -0.323 local terms energy: -76.792892 where: bonds (distance) C4'-P energy: -14.562 bonds (distance) P-C4' energy: -17.109 flat angles C4'-P-C4' energy: -15.615 flat angles P-C4'-P energy: -11.377 tors. eta vs tors. theta energy: -18.130 Dist. restrs. and SS energy: 2.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -235.948478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.948478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.492340 (E_RNA) where: Base-Base interactions energy: -170.043 where: short stacking energy: -62.008 Base-Backbone interact. energy: -0.334 local terms energy: -67.115537 where: bonds (distance) C4'-P energy: -14.698 bonds (distance) P-C4' energy: -15.724 flat angles C4'-P-C4' energy: -14.835 flat angles P-C4'-P energy: -6.535 tors. eta vs tors. theta energy: -15.324 Dist. restrs. and SS energy: 1.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -188.967710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.967710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.967710 (E_RNA) where: Base-Base interactions energy: -115.470 where: short stacking energy: -58.618 Base-Backbone interact. energy: -0.046 local terms energy: -73.452490 where: bonds (distance) C4'-P energy: -13.998 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -13.059 flat angles P-C4'-P energy: -9.642 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: 4, replica: 4 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -189.994042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.994042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.004531 (E_RNA) where: Base-Base interactions energy: -117.676 where: short stacking energy: -54.345 Base-Backbone interact. energy: -0.180 local terms energy: -72.148610 where: bonds (distance) C4'-P energy: -15.385 bonds (distance) P-C4' energy: -16.550 flat angles C4'-P-C4' energy: -12.161 flat angles P-C4'-P energy: -12.914 tors. eta vs tors. theta energy: -15.138 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: 1 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -159.560246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.560246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.560246 (E_RNA) where: Base-Base interactions energy: -91.328 where: short stacking energy: -49.909 Base-Backbone interact. energy: -0.100 local terms energy: -68.132383 where: bonds (distance) C4'-P energy: -14.462 bonds (distance) P-C4' energy: -11.901 flat angles C4'-P-C4' energy: -19.204 flat angles P-C4'-P energy: -8.968 tors. eta vs tors. theta energy: -13.598 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: 6, replica: 6 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -143.870614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.870614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.887952 (E_RNA) where: Base-Base interactions energy: -88.583 where: short stacking energy: -45.923 Base-Backbone interact. energy: -0.244 local terms energy: -55.060830 where: bonds (distance) C4'-P energy: -11.021 bonds (distance) P-C4' energy: -17.382 flat angles C4'-P-C4' energy: -8.897 flat angles P-C4'-P energy: -10.174 tors. eta vs tors. theta energy: -7.587 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: 3 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -154.482727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.482727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.482727 (E_RNA) where: Base-Base interactions energy: -88.923 where: short stacking energy: -50.274 Base-Backbone interact. energy: -0.215 local terms energy: -65.344689 where: bonds (distance) C4'-P energy: -12.996 bonds (distance) P-C4' energy: -16.336 flat angles C4'-P-C4' energy: -14.018 flat angles P-C4'-P energy: -9.428 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: 8, replica: 7 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -155.333891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.333891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.703126 (E_RNA) where: Base-Base interactions energy: -92.106 where: short stacking energy: -48.095 Base-Backbone interact. energy: -0.178 local terms energy: -64.418895 where: bonds (distance) C4'-P energy: -13.576 bonds (distance) P-C4' energy: -16.895 flat angles C4'-P-C4' energy: -12.206 flat angles P-C4'-P energy: -12.489 tors. eta vs tors. theta energy: -9.253 Dist. restrs. and SS energy: 1.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -147.745180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.745180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.793048 (E_RNA) where: Base-Base interactions energy: -86.917 where: short stacking energy: -44.078 Base-Backbone interact. energy: -0.119 local terms energy: -60.757179 where: bonds (distance) C4'-P energy: -14.411 bonds (distance) P-C4' energy: -16.748 flat angles C4'-P-C4' energy: -10.259 flat angles P-C4'-P energy: -10.328 tors. eta vs tors. theta energy: -9.011 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: 199 Temperature: 1.350000 Total energy: -126.739392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.739392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.739392 (E_RNA) where: Base-Base interactions energy: -68.574 where: short stacking energy: -31.232 Base-Backbone interact. energy: -0.846 local terms energy: -57.319290 where: bonds (distance) C4'-P energy: -14.006 bonds (distance) P-C4' energy: -14.983 flat angles C4'-P-C4' energy: -18.380 flat angles P-C4'-P energy: -8.010 tors. eta vs tors. theta energy: -1.940 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: 10 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -242.384507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.384507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.198619 (E_RNA) where: Base-Base interactions energy: -164.533 where: short stacking energy: -64.904 Base-Backbone interact. energy: -0.285 local terms energy: -78.381133 where: bonds (distance) C4'-P energy: -16.307 bonds (distance) P-C4' energy: -16.859 flat angles C4'-P-C4' energy: -18.429 flat angles P-C4'-P energy: -9.365 tors. eta vs tors. theta energy: -17.422 Dist. restrs. and SS energy: 0.814 (S_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: 200 Temperature: 0.950000 Total energy: -222.798700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.798700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.694181 (E_RNA) where: Base-Base interactions energy: -156.460 where: short stacking energy: -62.685 Base-Backbone interact. energy: -0.894 local terms energy: -67.340414 where: bonds (distance) C4'-P energy: -12.715 bonds (distance) P-C4' energy: -16.466 flat angles C4'-P-C4' energy: -15.856 flat angles P-C4'-P energy: -8.958 tors. eta vs tors. theta energy: -13.345 Dist. restrs. and SS energy: 1.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -203.539895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.539895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.539895 (E_RNA) where: Base-Base interactions energy: -131.288 where: short stacking energy: -54.462 Base-Backbone interact. energy: 0.601 local terms energy: -72.853230 where: bonds (distance) C4'-P energy: -16.143 bonds (distance) P-C4' energy: -14.657 flat angles C4'-P-C4' energy: -15.492 flat angles P-C4'-P energy: -14.141 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: 4, replica: 8 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -191.852326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.852326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.450935 (E_RNA) where: Base-Base interactions energy: -120.601 where: short stacking energy: -62.508 Base-Backbone interact. energy: -0.075 local terms energy: -71.774973 where: bonds (distance) C4'-P energy: -13.580 bonds (distance) P-C4' energy: -16.149 flat angles C4'-P-C4' energy: -12.112 flat angles P-C4'-P energy: -10.747 tors. eta vs tors. theta energy: -19.188 Dist. restrs. and SS energy: 0.599 (S_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: 200 Temperature: 1.100000 Total energy: -152.378253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.378253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.393664 (E_RNA) where: Base-Base interactions energy: -83.382 where: short stacking energy: -38.477 Base-Backbone interact. energy: -0.667 local terms energy: -68.344570 where: bonds (distance) C4'-P energy: -17.499 bonds (distance) P-C4' energy: -14.586 flat angles C4'-P-C4' energy: -18.407 flat angles P-C4'-P energy: -11.039 tors. eta vs tors. theta energy: -6.814 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -144.764369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.764369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.764369 (E_RNA) where: Base-Base interactions energy: -87.985 where: short stacking energy: -53.338 Base-Backbone interact. energy: -0.047 local terms energy: -56.732524 where: bonds (distance) C4'-P energy: -10.622 bonds (distance) P-C4' energy: -12.669 flat angles C4'-P-C4' energy: -14.025 flat angles P-C4'-P energy: -11.107 tors. eta vs tors. theta energy: -8.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -160.897585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.897585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.029296 (E_RNA) where: Base-Base interactions energy: -89.551 where: short stacking energy: -49.650 Base-Backbone interact. energy: -0.184 local terms energy: -71.293808 where: bonds (distance) C4'-P energy: -15.521 bonds (distance) P-C4' energy: -16.974 flat angles C4'-P-C4' energy: -15.205 flat angles P-C4'-P energy: -9.412 tors. eta vs tors. theta energy: -14.181 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -161.434621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.434621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.440875 (E_RNA) where: Base-Base interactions energy: -90.720 where: short stacking energy: -53.134 Base-Backbone interact. energy: -0.427 local terms energy: -70.293723 where: bonds (distance) C4'-P energy: -16.126 bonds (distance) P-C4' energy: -13.493 flat angles C4'-P-C4' energy: -14.670 flat angles P-C4'-P energy: -13.521 tors. eta vs tors. theta energy: -12.484 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: 5 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -141.616239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.616239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.970578 (E_RNA) where: Base-Base interactions energy: -88.468 where: short stacking energy: -40.503 Base-Backbone interact. energy: -0.269 local terms energy: -53.233605 where: bonds (distance) C4'-P energy: -12.061 bonds (distance) P-C4' energy: -11.805 flat angles C4'-P-C4' energy: -11.602 flat angles P-C4'-P energy: -9.559 tors. eta vs tors. theta energy: -8.206 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -124.584467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.584467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.584467 (E_RNA) where: Base-Base interactions energy: -67.283 where: short stacking energy: -33.575 Base-Backbone interact. energy: -0.210 local terms energy: -57.091415 where: bonds (distance) C4'-P energy: -16.052 bonds (distance) P-C4' energy: -10.684 flat angles C4'-P-C4' energy: -13.646 flat angles P-C4'-P energy: -10.253 tors. eta vs tors. theta energy: -6.457 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: 10 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -239.299708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.299708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.054584 (E_RNA) where: Base-Base interactions energy: -170.503 where: short stacking energy: -68.972 Base-Backbone interact. energy: -0.501 local terms energy: -70.050176 where: bonds (distance) C4'-P energy: -16.158 bonds (distance) P-C4' energy: -14.719 flat angles C4'-P-C4' energy: -16.774 flat angles P-C4'-P energy: -6.654 tors. eta vs tors. theta energy: -15.745 Dist. restrs. and SS energy: 1.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -208.655016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.655016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.655016 (E_RNA) where: Base-Base interactions energy: -137.238 where: short stacking energy: -53.483 Base-Backbone interact. energy: -0.246 local terms energy: -71.170594 where: bonds (distance) C4'-P energy: -16.043 bonds (distance) P-C4' energy: -18.300 flat angles C4'-P-C4' energy: -11.424 flat angles P-C4'-P energy: -10.249 tors. eta vs tors. theta energy: -15.155 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: 3, replica: 2 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -228.594146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.594146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.617787 (E_RNA) where: Base-Base interactions energy: -165.305 where: short stacking energy: -68.071 Base-Backbone interact. energy: -0.160 local terms energy: -64.153456 where: bonds (distance) C4'-P energy: -12.262 bonds (distance) P-C4' energy: -11.255 flat angles C4'-P-C4' energy: -11.443 flat angles P-C4'-P energy: -10.609 tors. eta vs tors. theta energy: -18.584 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: 4, replica: 8 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -174.576628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.576628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.669121 (E_RNA) where: Base-Base interactions energy: -109.379 where: short stacking energy: -37.760 Base-Backbone interact. energy: -0.681 local terms energy: -64.610005 where: bonds (distance) C4'-P energy: -13.026 bonds (distance) P-C4' energy: -17.076 flat angles C4'-P-C4' energy: -12.872 flat angles P-C4'-P energy: -10.474 tors. eta vs tors. theta energy: -11.162 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: 6 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -150.406035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.406035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.408151 (E_RNA) where: Base-Base interactions energy: -81.628 where: short stacking energy: -42.436 Base-Backbone interact. energy: -0.233 local terms energy: -68.547449 where: bonds (distance) C4'-P energy: -16.619 bonds (distance) P-C4' energy: -14.740 flat angles C4'-P-C4' energy: -15.640 flat angles P-C4'-P energy: -13.143 tors. eta vs tors. theta energy: -8.405 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: 201 Temperature: 1.150000 Total energy: -141.159200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.159200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.186752 (E_RNA) where: Base-Base interactions energy: -84.668 where: short stacking energy: -36.979 Base-Backbone interact. energy: 0.507 local terms energy: -57.025788 where: bonds (distance) C4'-P energy: -14.933 bonds (distance) P-C4' energy: -11.332 flat angles C4'-P-C4' energy: -14.426 flat angles P-C4'-P energy: -7.752 tors. eta vs tors. theta energy: -8.583 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: 1 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -150.031342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.031342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.032628 (E_RNA) where: Base-Base interactions energy: -81.878 where: short stacking energy: -38.460 Base-Backbone interact. energy: -1.886 local terms energy: -66.268132 where: bonds (distance) C4'-P energy: -13.531 bonds (distance) P-C4' energy: -15.945 flat angles C4'-P-C4' energy: -14.531 flat angles P-C4'-P energy: -11.653 tors. eta vs tors. theta energy: -10.609 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: 5 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -146.779494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.779494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.948410 (E_RNA) where: Base-Base interactions energy: -92.331 where: short stacking energy: -43.337 Base-Backbone interact. energy: 0.190 local terms energy: -54.807074 where: bonds (distance) C4'-P energy: -12.392 bonds (distance) P-C4' energy: -12.296 flat angles C4'-P-C4' energy: -12.266 flat angles P-C4'-P energy: -9.036 tors. eta vs tors. theta energy: -8.818 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: 9, replica: 3 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -137.836609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.836609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.836609 (E_RNA) where: Base-Base interactions energy: -78.166 where: short stacking energy: -27.528 Base-Backbone interact. energy: -0.436 local terms energy: -59.235098 where: bonds (distance) C4'-P energy: -14.437 bonds (distance) P-C4' energy: -17.287 flat angles C4'-P-C4' energy: -15.454 flat angles P-C4'-P energy: -8.468 tors. eta vs tors. theta energy: -3.589 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: 10, replica: 9 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -132.389826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.389826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.484182 (E_RNA) where: Base-Base interactions energy: -67.171 where: short stacking energy: -34.642 Base-Backbone interact. energy: -0.468 local terms energy: -64.844967 where: bonds (distance) C4'-P energy: -16.702 bonds (distance) P-C4' energy: -17.890 flat angles C4'-P-C4' energy: -14.987 flat angles P-C4'-P energy: -5.058 tors. eta vs tors. theta energy: -10.209 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: 10 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -233.555562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.555562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.266681 (E_RNA) where: Base-Base interactions energy: -161.268 where: short stacking energy: -69.343 Base-Backbone interact. energy: -0.280 local terms energy: -73.718385 where: bonds (distance) C4'-P energy: -15.563 bonds (distance) P-C4' energy: -18.107 flat angles C4'-P-C4' energy: -15.565 flat angles P-C4'-P energy: -5.362 tors. eta vs tors. theta energy: -19.121 Dist. restrs. and SS energy: 1.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -211.020629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.020629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.095527 (E_RNA) where: Base-Base interactions energy: -143.740 where: short stacking energy: -54.431 Base-Backbone interact. energy: -0.983 local terms energy: -66.372389 where: bonds (distance) C4'-P energy: -11.468 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -13.875 flat angles P-C4'-P energy: -9.162 tors. eta vs tors. theta energy: -16.451 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: 3, replica: 2 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -230.034436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.034436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.368864 (E_RNA) where: Base-Base interactions energy: -157.309 where: short stacking energy: -61.467 Base-Backbone interact. energy: -0.312 local terms energy: -73.748012 where: bonds (distance) C4'-P energy: -16.061 bonds (distance) P-C4' energy: -14.091 flat angles C4'-P-C4' energy: -15.367 flat angles P-C4'-P energy: -11.212 tors. eta vs tors. theta energy: -17.018 Dist. restrs. and SS energy: 1.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -161.216451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.216451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.216451 (E_RNA) where: Base-Base interactions energy: -89.093 where: short stacking energy: -46.630 Base-Backbone interact. energy: -0.709 local terms energy: -71.414945 where: bonds (distance) C4'-P energy: -14.420 bonds (distance) P-C4' energy: -15.918 flat angles C4'-P-C4' energy: -16.402 flat angles P-C4'-P energy: -13.777 tors. eta vs tors. theta energy: -10.898 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: 5, replica: 6 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -146.401637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.401637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.413253 (E_RNA) where: Base-Base interactions energy: -83.879 where: short stacking energy: -39.362 Base-Backbone interact. energy: -0.235 local terms energy: -62.298454 where: bonds (distance) C4'-P energy: -16.229 bonds (distance) P-C4' energy: -18.118 flat angles C4'-P-C4' energy: -12.760 flat angles P-C4'-P energy: -8.659 tors. eta vs tors. theta energy: -6.532 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: 6, replica: 7 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -151.520134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.520134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.703862 (E_RNA) where: Base-Base interactions energy: -88.650 where: short stacking energy: -45.231 Base-Backbone interact. energy: -0.066 local terms energy: -62.988409 where: bonds (distance) C4'-P energy: -14.959 bonds (distance) P-C4' energy: -13.334 flat angles C4'-P-C4' energy: -15.893 flat angles P-C4'-P energy: -8.641 tors. eta vs tors. theta energy: -10.161 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: 5 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -144.967104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.967104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.020489 (E_RNA) where: Base-Base interactions energy: -79.336 where: short stacking energy: -32.794 Base-Backbone interact. energy: -0.769 local terms energy: -64.915921 where: bonds (distance) C4'-P energy: -11.759 bonds (distance) P-C4' energy: -15.858 flat angles C4'-P-C4' energy: -16.596 flat angles P-C4'-P energy: -8.822 tors. eta vs tors. theta energy: -11.880 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -156.638639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.638639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.662253 (E_RNA) where: Base-Base interactions energy: -96.712 where: short stacking energy: -51.562 Base-Backbone interact. energy: -0.029 local terms energy: -59.920780 where: bonds (distance) C4'-P energy: -13.542 bonds (distance) P-C4' energy: -14.812 flat angles C4'-P-C4' energy: -12.092 flat angles P-C4'-P energy: -5.446 tors. eta vs tors. theta energy: -14.028 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: 202 Temperature: 1.300000 Total energy: -140.075029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.075029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.075029 (E_RNA) where: Base-Base interactions energy: -86.942 where: short stacking energy: -42.087 Base-Backbone interact. energy: -0.028 local terms energy: -53.105211 where: bonds (distance) C4'-P energy: -10.962 bonds (distance) P-C4' energy: -15.178 flat angles C4'-P-C4' energy: -10.409 flat angles P-C4'-P energy: -7.335 tors. eta vs tors. theta energy: -9.221 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: 10, replica: 3 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -122.780882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.780882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.892519 (E_RNA) where: Base-Base interactions energy: -70.852 where: short stacking energy: -40.463 Base-Backbone interact. energy: 0.436 local terms energy: -52.476571 where: bonds (distance) C4'-P energy: -14.440 bonds (distance) P-C4' energy: -9.888 flat angles C4'-P-C4' energy: -12.021 flat angles P-C4'-P energy: -5.339 tors. eta vs tors. theta energy: -10.788 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -222.116991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.116991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.165507 (E_RNA) where: Base-Base interactions energy: -149.528 where: short stacking energy: -70.787 Base-Backbone interact. energy: -1.514 local terms energy: -73.123033 where: bonds (distance) C4'-P energy: -13.881 bonds (distance) P-C4' energy: -18.593 flat angles C4'-P-C4' energy: -14.172 flat angles P-C4'-P energy: -12.511 tors. eta vs tors. theta energy: -13.966 Dist. restrs. and SS energy: 2.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -223.981365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.981365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.479918 (E_RNA) where: Base-Base interactions energy: -152.046 where: short stacking energy: -55.300 Base-Backbone interact. energy: -0.369 local terms energy: -73.065676 where: bonds (distance) C4'-P energy: -14.169 bonds (distance) P-C4' energy: -17.718 flat angles C4'-P-C4' energy: -16.844 flat angles P-C4'-P energy: -9.234 tors. eta vs tors. theta energy: -15.101 Dist. restrs. and SS energy: 1.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -218.014966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.014966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.030141 (E_RNA) where: Base-Base interactions energy: -144.623 where: short stacking energy: -67.198 Base-Backbone interact. energy: 1.052 local terms energy: -74.459485 where: bonds (distance) C4'-P energy: -14.606 bonds (distance) P-C4' energy: -11.415 flat angles C4'-P-C4' energy: -16.458 flat angles P-C4'-P energy: -15.145 tors. eta vs tors. theta energy: -16.835 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: 203 Temperature: 1.050000 Total energy: -169.299325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.299325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.435423 (E_RNA) where: Base-Base interactions energy: -99.756 where: short stacking energy: -46.526 Base-Backbone interact. energy: -0.573 local terms energy: -69.106155 where: bonds (distance) C4'-P energy: -17.538 bonds (distance) P-C4' energy: -14.916 flat angles C4'-P-C4' energy: -12.190 flat angles P-C4'-P energy: -10.773 tors. eta vs tors. theta energy: -13.689 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: 8 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -171.439275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.439275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.439275 (E_RNA) where: Base-Base interactions energy: -103.639 where: short stacking energy: -40.461 Base-Backbone interact. energy: -0.295 local terms energy: -67.505270 where: bonds (distance) C4'-P energy: -13.311 bonds (distance) P-C4' energy: -18.902 flat angles C4'-P-C4' energy: -14.534 flat angles P-C4'-P energy: -13.214 tors. eta vs tors. theta energy: -7.545 Dist. restrs. and SS energy: 0.000 (S_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: 203 Temperature: 1.150000 Total energy: -153.375290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.375290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.408725 (E_RNA) where: Base-Base interactions energy: -97.966 where: short stacking energy: -49.900 Base-Backbone interact. energy: -0.140 local terms energy: -55.303164 where: bonds (distance) C4'-P energy: -13.352 bonds (distance) P-C4' energy: -17.455 flat angles C4'-P-C4' energy: -12.280 flat angles P-C4'-P energy: -4.667 tors. eta vs tors. theta energy: -7.549 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: 7 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -140.900298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.900298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.970887 (E_RNA) where: Base-Base interactions energy: -81.261 where: short stacking energy: -38.685 Base-Backbone interact. energy: 1.145 local terms energy: -60.855788 where: bonds (distance) C4'-P energy: -15.749 bonds (distance) P-C4' energy: -12.624 flat angles C4'-P-C4' energy: -14.021 flat angles P-C4'-P energy: -10.052 tors. eta vs tors. theta energy: -8.409 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: 8, replica: 1 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -158.069187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.069187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.086195 (E_RNA) where: Base-Base interactions energy: -97.205 where: short stacking energy: -47.813 Base-Backbone interact. energy: 1.173 local terms energy: -62.054529 where: bonds (distance) C4'-P energy: -12.492 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -14.264 flat angles P-C4'-P energy: -11.931 tors. eta vs tors. theta energy: -7.717 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: 9 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -145.090928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.090928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.486542 (E_RNA) where: Base-Base interactions energy: -77.967 where: short stacking energy: -34.846 Base-Backbone interact. energy: 0.405 local terms energy: -67.924465 where: bonds (distance) C4'-P energy: -15.120 bonds (distance) P-C4' energy: -17.576 flat angles C4'-P-C4' energy: -14.926 flat angles P-C4'-P energy: -9.445 tors. eta vs tors. theta energy: -10.857 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -131.920964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.920964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.920964 (E_RNA) where: Base-Base interactions energy: -76.680 where: short stacking energy: -37.689 Base-Backbone interact. energy: -0.004 local terms energy: -55.237215 where: bonds (distance) C4'-P energy: -14.850 bonds (distance) P-C4' energy: -16.576 flat angles C4'-P-C4' energy: -11.565 flat angles P-C4'-P energy: -5.461 tors. eta vs tors. theta energy: -6.786 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: 1, replica: 2 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -237.548555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.548555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.282605 (E_RNA) where: Base-Base interactions energy: -162.183 where: short stacking energy: -61.821 Base-Backbone interact. energy: -0.308 local terms energy: -75.791997 where: bonds (distance) C4'-P energy: -15.484 bonds (distance) P-C4' energy: -16.976 flat angles C4'-P-C4' energy: -16.547 flat angles P-C4'-P energy: -9.451 tors. eta vs tors. theta energy: -17.334 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -232.087800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.087800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.809834 (E_RNA) where: Base-Base interactions energy: -164.932 where: short stacking energy: -72.227 Base-Backbone interact. energy: -0.847 local terms energy: -68.030803 where: bonds (distance) C4'-P energy: -13.529 bonds (distance) P-C4' energy: -12.245 flat angles C4'-P-C4' energy: -13.663 flat angles P-C4'-P energy: -12.158 tors. eta vs tors. theta energy: -16.437 Dist. restrs. and SS energy: 1.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -191.545690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.545690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.705828 (E_RNA) where: Base-Base interactions energy: -120.730 where: short stacking energy: -43.865 Base-Backbone interact. energy: -0.147 local terms energy: -70.828698 where: bonds (distance) C4'-P energy: -16.158 bonds (distance) P-C4' energy: -17.062 flat angles C4'-P-C4' energy: -15.725 flat angles P-C4'-P energy: -12.303 tors. eta vs tors. theta energy: -9.580 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: 4, replica: 6 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -166.738096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.738096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.738096 (E_RNA) where: Base-Base interactions energy: -94.552 where: short stacking energy: -52.300 Base-Backbone interact. energy: -0.002 local terms energy: -72.183884 where: bonds (distance) C4'-P energy: -15.261 bonds (distance) P-C4' energy: -13.052 flat angles C4'-P-C4' energy: -15.636 flat angles P-C4'-P energy: -11.152 tors. eta vs tors. theta energy: -17.083 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: 5, replica: 8 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -173.103947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.103947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.103947 (E_RNA) where: Base-Base interactions energy: -110.092 where: short stacking energy: -51.742 Base-Backbone interact. energy: -0.137 local terms energy: -62.875254 where: bonds (distance) C4'-P energy: -14.536 bonds (distance) P-C4' energy: -15.871 flat angles C4'-P-C4' energy: -12.843 flat angles P-C4'-P energy: -9.576 tors. eta vs tors. theta energy: -10.049 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: 6, replica: 5 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -136.896295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.896295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.896295 (E_RNA) where: Base-Base interactions energy: -84.674 where: short stacking energy: -36.787 Base-Backbone interact. energy: -0.276 local terms energy: -51.946466 where: bonds (distance) C4'-P energy: -14.138 bonds (distance) P-C4' energy: -18.729 flat angles C4'-P-C4' energy: -12.905 flat angles P-C4'-P energy: -4.867 tors. eta vs tors. theta energy: -1.308 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: 7, replica: 1 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -165.869116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.869116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.869116 (E_RNA) where: Base-Base interactions energy: -109.479 where: short stacking energy: -48.099 Base-Backbone interact. energy: 0.949 local terms energy: -57.339510 where: bonds (distance) C4'-P energy: -11.501 bonds (distance) P-C4' energy: -15.812 flat angles C4'-P-C4' energy: -15.232 flat angles P-C4'-P energy: -7.129 tors. eta vs tors. theta energy: -7.666 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: 8, replica: 7 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -133.916159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.916159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.626586 (E_RNA) where: Base-Base interactions energy: -76.908 where: short stacking energy: -30.479 Base-Backbone interact. energy: -0.836 local terms energy: -56.882772 where: bonds (distance) C4'-P energy: -14.092 bonds (distance) P-C4' energy: -13.162 flat angles C4'-P-C4' energy: -12.916 flat angles P-C4'-P energy: -9.999 tors. eta vs tors. theta energy: -6.714 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -121.059567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.059567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.059567 (E_RNA) where: Base-Base interactions energy: -63.692 where: short stacking energy: -35.144 Base-Backbone interact. energy: -0.304 local terms energy: -57.064341 where: bonds (distance) C4'-P energy: -15.165 bonds (distance) P-C4' energy: -12.082 flat angles C4'-P-C4' energy: -13.631 flat angles P-C4'-P energy: -9.518 tors. eta vs tors. theta energy: -6.669 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: 9 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -116.114638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.114638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.114638 (E_RNA) where: Base-Base interactions energy: -67.600 where: short stacking energy: -23.201 Base-Backbone interact. energy: 1.019 local terms energy: -49.533196 where: bonds (distance) C4'-P energy: -12.094 bonds (distance) P-C4' energy: -17.942 flat angles C4'-P-C4' energy: -8.251 flat angles P-C4'-P energy: -8.614 tors. eta vs tors. theta energy: -2.632 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: 1, replica: 2 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -232.978424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.978424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.298832 (E_RNA) where: Base-Base interactions energy: -160.080 where: short stacking energy: -63.255 Base-Backbone interact. energy: 0.356 local terms energy: -74.574826 where: bonds (distance) C4'-P energy: -15.849 bonds (distance) P-C4' energy: -14.867 flat angles C4'-P-C4' energy: -16.489 flat angles P-C4'-P energy: -11.419 tors. eta vs tors. theta energy: -15.951 Dist. restrs. and SS energy: 1.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -226.432905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.432905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.954562 (E_RNA) where: Base-Base interactions energy: -154.675 where: short stacking energy: -62.985 Base-Backbone interact. energy: -0.557 local terms energy: -72.722752 where: bonds (distance) C4'-P energy: -17.029 bonds (distance) P-C4' energy: -15.361 flat angles C4'-P-C4' energy: -16.863 flat angles P-C4'-P energy: -7.980 tors. eta vs tors. theta energy: -15.490 Dist. restrs. and SS energy: 1.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -182.226152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.226152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.235753 (E_RNA) where: Base-Base interactions energy: -114.340 where: short stacking energy: -60.069 Base-Backbone interact. energy: -0.086 local terms energy: -67.809372 where: bonds (distance) C4'-P energy: -11.877 bonds (distance) P-C4' energy: -16.791 flat angles C4'-P-C4' energy: -14.332 flat angles P-C4'-P energy: -10.505 tors. eta vs tors. theta energy: -14.304 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: 205 Temperature: 1.050000 Total energy: -156.143658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.143658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.178659 (E_RNA) where: Base-Base interactions energy: -90.522 where: short stacking energy: -49.569 Base-Backbone interact. energy: -0.177 local terms energy: -65.479855 where: bonds (distance) C4'-P energy: -13.385 bonds (distance) P-C4' energy: -16.289 flat angles C4'-P-C4' energy: -11.410 flat angles P-C4'-P energy: -10.529 tors. eta vs tors. theta energy: -13.867 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -163.050052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.050052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.535467 (E_RNA) where: Base-Base interactions energy: -98.995 where: short stacking energy: -41.092 Base-Backbone interact. energy: -0.073 local terms energy: -64.467898 where: bonds (distance) C4'-P energy: -13.738 bonds (distance) P-C4' energy: -14.315 flat angles C4'-P-C4' energy: -18.672 flat angles P-C4'-P energy: -10.779 tors. eta vs tors. theta energy: -6.964 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -138.968168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.968168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.067219 (E_RNA) where: Base-Base interactions energy: -81.123 where: short stacking energy: -38.895 Base-Backbone interact. energy: -0.169 local terms energy: -57.774806 where: bonds (distance) C4'-P energy: -16.267 bonds (distance) P-C4' energy: -17.020 flat angles C4'-P-C4' energy: -9.089 flat angles P-C4'-P energy: -8.024 tors. eta vs tors. theta energy: -7.375 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: 7, replica: 5 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -140.799246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.799246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.810272 (E_RNA) where: Base-Base interactions energy: -79.176 where: short stacking energy: -40.423 Base-Backbone interact. energy: -0.092 local terms energy: -61.542450 where: bonds (distance) C4'-P energy: -15.003 bonds (distance) P-C4' energy: -16.307 flat angles C4'-P-C4' energy: -17.965 flat angles P-C4'-P energy: -5.895 tors. eta vs tors. theta energy: -6.372 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: 205 Temperature: 1.250000 Total energy: -134.172501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.172501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.277118 (E_RNA) where: Base-Base interactions energy: -86.637 where: short stacking energy: -32.222 Base-Backbone interact. energy: -1.137 local terms energy: -46.503056 where: bonds (distance) C4'-P energy: -14.636 bonds (distance) P-C4' energy: -12.231 flat angles C4'-P-C4' energy: -13.095 flat angles P-C4'-P energy: -3.774 tors. eta vs tors. theta energy: -2.767 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: 9, replica: 7 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -138.102981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.102981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.239076 (E_RNA) where: Base-Base interactions energy: -87.897 where: short stacking energy: -41.222 Base-Backbone interact. energy: -0.421 local terms energy: -49.921740 where: bonds (distance) C4'-P energy: -12.438 bonds (distance) P-C4' energy: -12.034 flat angles C4'-P-C4' energy: -12.962 flat angles P-C4'-P energy: -5.594 tors. eta vs tors. theta energy: -6.894 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: 10, replica: 9 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -116.317835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.317835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.340598 (E_RNA) where: Base-Base interactions energy: -61.266 where: short stacking energy: -34.970 Base-Backbone interact. energy: -0.166 local terms energy: -54.908508 where: bonds (distance) C4'-P energy: -11.890 bonds (distance) P-C4' energy: -14.050 flat angles C4'-P-C4' energy: -14.516 flat angles P-C4'-P energy: -9.864 tors. eta vs tors. theta energy: -4.589 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: 206 Temperature: 0.900000 Total energy: -236.266755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.266755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.665771 (E_RNA) where: Base-Base interactions energy: -160.669 where: short stacking energy: -58.830 Base-Backbone interact. energy: -0.283 local terms energy: -76.714296 where: bonds (distance) C4'-P energy: -16.548 bonds (distance) P-C4' energy: -17.061 flat angles C4'-P-C4' energy: -18.059 flat angles P-C4'-P energy: -8.662 tors. eta vs tors. theta energy: -16.384 Dist. restrs. and SS energy: 1.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -224.870989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.870989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.468954 (E_RNA) where: Base-Base interactions energy: -157.766 where: short stacking energy: -60.958 Base-Backbone interact. energy: -0.390 local terms energy: -68.313276 where: bonds (distance) C4'-P energy: -16.482 bonds (distance) P-C4' energy: -12.809 flat angles C4'-P-C4' energy: -15.175 flat angles P-C4'-P energy: -10.105 tors. eta vs tors. theta energy: -13.742 Dist. restrs. and SS energy: 1.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -163.075771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.075771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.107490 (E_RNA) where: Base-Base interactions energy: -93.511 where: short stacking energy: -51.961 Base-Backbone interact. energy: 0.469 local terms energy: -70.065005 where: bonds (distance) C4'-P energy: -11.960 bonds (distance) P-C4' energy: -18.217 flat angles C4'-P-C4' energy: -16.786 flat angles P-C4'-P energy: -12.644 tors. eta vs tors. theta energy: -10.458 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: 206 Temperature: 1.050000 Total energy: -176.332435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.332435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.334239 (E_RNA) where: Base-Base interactions energy: -109.520 where: short stacking energy: -47.489 Base-Backbone interact. energy: -0.011 local terms energy: -66.802754 where: bonds (distance) C4'-P energy: -16.478 bonds (distance) P-C4' energy: -10.483 flat angles C4'-P-C4' energy: -16.246 flat angles P-C4'-P energy: -11.841 tors. eta vs tors. theta energy: -11.754 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: 1 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -182.387768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.387768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.387768 (E_RNA) where: Base-Base interactions energy: -118.067 where: short stacking energy: -56.114 Base-Backbone interact. energy: -0.138 local terms energy: -64.183225 where: bonds (distance) C4'-P energy: -15.129 bonds (distance) P-C4' energy: -12.247 flat angles C4'-P-C4' energy: -14.231 flat angles P-C4'-P energy: -10.864 tors. eta vs tors. theta energy: -11.713 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: 6 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -157.359564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.359564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.375363 (E_RNA) where: Base-Base interactions energy: -93.921 where: short stacking energy: -47.341 Base-Backbone interact. energy: 0.207 local terms energy: -63.661634 where: bonds (distance) C4'-P energy: -13.408 bonds (distance) P-C4' energy: -14.394 flat angles C4'-P-C4' energy: -13.812 flat angles P-C4'-P energy: -10.569 tors. eta vs tors. theta energy: -11.480 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: 5 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -126.519758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.519758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.519758 (E_RNA) where: Base-Base interactions energy: -70.592 where: short stacking energy: -37.108 Base-Backbone interact. energy: -0.697 local terms energy: -55.230630 where: bonds (distance) C4'-P energy: -16.101 bonds (distance) P-C4' energy: -13.497 flat angles C4'-P-C4' energy: -17.108 flat angles P-C4'-P energy: -2.712 tors. eta vs tors. theta energy: -5.812 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -129.178279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.178279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.178279 (E_RNA) where: Base-Base interactions energy: -71.181 where: short stacking energy: -31.115 Base-Backbone interact. energy: 2.598 local terms energy: -60.595296 where: bonds (distance) C4'-P energy: -7.094 bonds (distance) P-C4' energy: -16.269 flat angles C4'-P-C4' energy: -16.058 flat angles P-C4'-P energy: -13.992 tors. eta vs tors. theta energy: -7.182 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: 9, replica: 9 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -147.424454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.424454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.617713 (E_RNA) where: Base-Base interactions energy: -86.709 where: short stacking energy: -38.459 Base-Backbone interact. energy: -1.672 local terms energy: -59.236120 where: bonds (distance) C4'-P energy: -14.838 bonds (distance) P-C4' energy: -14.526 flat angles C4'-P-C4' energy: -16.898 flat angles P-C4'-P energy: -6.937 tors. eta vs tors. theta energy: -6.037 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: 10, replica: 7 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -119.393832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.393832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.393832 (E_RNA) where: Base-Base interactions energy: -65.554 where: short stacking energy: -30.882 Base-Backbone interact. energy: -0.185 local terms energy: -53.654405 where: bonds (distance) C4'-P energy: -14.151 bonds (distance) P-C4' energy: -11.744 flat angles C4'-P-C4' energy: -13.177 flat angles P-C4'-P energy: -10.557 tors. eta vs tors. theta energy: -4.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -242.122706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.122706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.110924 (E_RNA) where: Base-Base interactions energy: -171.133 where: short stacking energy: -62.634 Base-Backbone interact. energy: -0.254 local terms energy: -71.724452 where: bonds (distance) C4'-P energy: -11.293 bonds (distance) P-C4' energy: -16.483 flat angles C4'-P-C4' energy: -16.060 flat angles P-C4'-P energy: -12.710 tors. eta vs tors. theta energy: -15.178 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -229.936719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.936719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.410407 (E_RNA) where: Base-Base interactions energy: -159.612 where: short stacking energy: -53.771 Base-Backbone interact. energy: -0.346 local terms energy: -71.452359 where: bonds (distance) C4'-P energy: -15.580 bonds (distance) P-C4' energy: -15.592 flat angles C4'-P-C4' energy: -13.653 flat angles P-C4'-P energy: -12.241 tors. eta vs tors. theta energy: -14.387 Dist. restrs. and SS energy: 1.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -172.142519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.142519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.193746 (E_RNA) where: Base-Base interactions energy: -92.771 where: short stacking energy: -50.608 Base-Backbone interact. energy: -0.767 local terms energy: -78.655943 where: bonds (distance) C4'-P energy: -17.960 bonds (distance) P-C4' energy: -19.592 flat angles C4'-P-C4' energy: -14.652 flat angles P-C4'-P energy: -10.990 tors. eta vs tors. theta energy: -15.462 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -184.171776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.171776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.171776 (E_RNA) where: Base-Base interactions energy: -124.455 where: short stacking energy: -50.773 Base-Backbone interact. energy: 0.347 local terms energy: -60.063483 where: bonds (distance) C4'-P energy: -16.788 bonds (distance) P-C4' energy: -12.405 flat angles C4'-P-C4' energy: -11.778 flat angles P-C4'-P energy: -9.094 tors. eta vs tors. theta energy: -9.999 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: 5, replica: 4 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -172.742670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.742670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.742670 (E_RNA) where: Base-Base interactions energy: -104.222 where: short stacking energy: -57.702 Base-Backbone interact. energy: -1.011 local terms energy: -67.510244 where: bonds (distance) C4'-P energy: -15.200 bonds (distance) P-C4' energy: -16.318 flat angles C4'-P-C4' energy: -12.485 flat angles P-C4'-P energy: -7.421 tors. eta vs tors. theta energy: -16.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -131.973596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.973596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.014628 (E_RNA) where: Base-Base interactions energy: -72.887 where: short stacking energy: -32.470 Base-Backbone interact. energy: -1.008 local terms energy: -58.119657 where: bonds (distance) C4'-P energy: -11.559 bonds (distance) P-C4' energy: -13.725 flat angles C4'-P-C4' energy: -14.162 flat angles P-C4'-P energy: -12.137 tors. eta vs tors. theta energy: -6.537 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -153.730369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.730369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.959932 (E_RNA) where: Base-Base interactions energy: -88.422 where: short stacking energy: -42.019 Base-Backbone interact. energy: -0.578 local terms energy: -64.960583 where: bonds (distance) C4'-P energy: -11.799 bonds (distance) P-C4' energy: -15.522 flat angles C4'-P-C4' energy: -16.355 flat angles P-C4'-P energy: -9.247 tors. eta vs tors. theta energy: -12.037 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -122.397770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.397770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.400913 (E_RNA) where: Base-Base interactions energy: -67.631 where: short stacking energy: -33.672 Base-Backbone interact. energy: -0.427 local terms energy: -54.342285 where: bonds (distance) C4'-P energy: -13.745 bonds (distance) P-C4' energy: -17.120 flat angles C4'-P-C4' energy: -10.331 flat angles P-C4'-P energy: -9.443 tors. eta vs tors. theta energy: -3.702 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: 3 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -132.903034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.903034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.906475 (E_RNA) where: Base-Base interactions energy: -76.381 where: short stacking energy: -41.302 Base-Backbone interact. energy: -1.046 local terms energy: -55.479727 where: bonds (distance) C4'-P energy: -12.942 bonds (distance) P-C4' energy: -13.980 flat angles C4'-P-C4' energy: -12.236 flat angles P-C4'-P energy: -11.109 tors. eta vs tors. theta energy: -5.213 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -133.177913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.177913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.340049 (E_RNA) where: Base-Base interactions energy: -79.162 where: short stacking energy: -44.904 Base-Backbone interact. energy: 0.793 local terms energy: -54.971187 where: bonds (distance) C4'-P energy: -10.949 bonds (distance) P-C4' energy: -10.156 flat angles C4'-P-C4' energy: -12.535 flat angles P-C4'-P energy: -10.151 tors. eta vs tors. theta energy: -11.180 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: 1, replica: 10 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -237.617067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.617067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.064198 (E_RNA) where: Base-Base interactions energy: -170.789 where: short stacking energy: -65.501 Base-Backbone interact. energy: -0.272 local terms energy: -68.003470 where: bonds (distance) C4'-P energy: -12.810 bonds (distance) P-C4' energy: -17.290 flat angles C4'-P-C4' energy: -12.386 flat angles P-C4'-P energy: -13.170 tors. eta vs tors. theta energy: -12.347 Dist. restrs. and SS energy: 1.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -231.011309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.011309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.670889 (E_RNA) where: Base-Base interactions energy: -155.125 where: short stacking energy: -63.583 Base-Backbone interact. energy: -0.182 local terms energy: -77.364019 where: bonds (distance) C4'-P energy: -14.820 bonds (distance) P-C4' energy: -16.143 flat angles C4'-P-C4' energy: -16.193 flat angles P-C4'-P energy: -11.862 tors. eta vs tors. theta energy: -18.345 Dist. restrs. and SS energy: 1.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -183.548865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.548865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.580566 (E_RNA) where: Base-Base interactions energy: -113.864 where: short stacking energy: -48.065 Base-Backbone interact. energy: -0.297 local terms energy: -69.419544 where: bonds (distance) C4'-P energy: -18.163 bonds (distance) P-C4' energy: -13.110 flat angles C4'-P-C4' energy: -16.703 flat angles P-C4'-P energy: -10.454 tors. eta vs tors. theta energy: -10.989 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: 8 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -165.260177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.260177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.260177 (E_RNA) where: Base-Base interactions energy: -101.527 where: short stacking energy: -49.495 Base-Backbone interact. energy: -0.240 local terms energy: -63.493213 where: bonds (distance) C4'-P energy: -14.635 bonds (distance) P-C4' energy: -15.009 flat angles C4'-P-C4' energy: -14.443 flat angles P-C4'-P energy: -7.247 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: 5, replica: 4 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -157.945078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.945078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.841682 (E_RNA) where: Base-Base interactions energy: -102.393 where: short stacking energy: -49.188 Base-Backbone interact. energy: -0.040 local terms energy: -56.408939 where: bonds (distance) C4'-P energy: -12.714 bonds (distance) P-C4' energy: -12.730 flat angles C4'-P-C4' energy: -15.893 flat angles P-C4'-P energy: -7.050 tors. eta vs tors. theta energy: -8.021 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -146.454649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.454649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.454649 (E_RNA) where: Base-Base interactions energy: -87.113 where: short stacking energy: -40.624 Base-Backbone interact. energy: -0.699 local terms energy: -58.641923 where: bonds (distance) C4'-P energy: -12.663 bonds (distance) P-C4' energy: -13.577 flat angles C4'-P-C4' energy: -13.616 flat angles P-C4'-P energy: -11.548 tors. eta vs tors. theta energy: -7.238 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -139.856116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.856116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.947366 (E_RNA) where: Base-Base interactions energy: -86.811 where: short stacking energy: -46.145 Base-Backbone interact. energy: 0.080 local terms energy: -53.216185 where: bonds (distance) C4'-P energy: -13.705 bonds (distance) P-C4' energy: -15.216 flat angles C4'-P-C4' energy: -10.590 flat angles P-C4'-P energy: -8.624 tors. eta vs tors. theta energy: -5.082 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: 6 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -157.483396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.483396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.804757 (E_RNA) where: Base-Base interactions energy: -93.911 where: short stacking energy: -47.573 Base-Backbone interact. energy: -0.262 local terms energy: -63.631935 where: bonds (distance) C4'-P energy: -13.825 bonds (distance) P-C4' energy: -13.462 flat angles C4'-P-C4' energy: -15.252 flat angles P-C4'-P energy: -7.589 tors. eta vs tors. theta energy: -13.503 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: 9, replica: 7 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -158.180522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.180522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.180522 (E_RNA) where: Base-Base interactions energy: -99.878 where: short stacking energy: -54.984 Base-Backbone interact. energy: -0.237 local terms energy: -58.065629 where: bonds (distance) C4'-P energy: -15.708 bonds (distance) P-C4' energy: -0.100 flat angles C4'-P-C4' energy: -15.431 flat angles P-C4'-P energy: -11.587 tors. eta vs tors. theta energy: -15.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -136.119179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.119179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.152324 (E_RNA) where: Base-Base interactions energy: -74.016 where: short stacking energy: -40.275 Base-Backbone interact. energy: -0.068 local terms energy: -62.068607 where: bonds (distance) C4'-P energy: -18.088 bonds (distance) P-C4' energy: -15.527 flat angles C4'-P-C4' energy: -14.787 flat angles P-C4'-P energy: -6.565 tors. eta vs tors. theta energy: -7.101 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: 10 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -243.638801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.638801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.544347 (E_RNA) where: Base-Base interactions energy: -168.524 where: short stacking energy: -67.959 Base-Backbone interact. energy: -0.539 local terms energy: -76.481169 where: bonds (distance) C4'-P energy: -17.525 bonds (distance) P-C4' energy: -17.653 flat angles C4'-P-C4' energy: -16.498 flat angles P-C4'-P energy: -10.654 tors. eta vs tors. theta energy: -14.152 Dist. restrs. and SS energy: 1.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -230.113062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.113062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.030549 (E_RNA) where: Base-Base interactions energy: -156.586 where: short stacking energy: -63.092 Base-Backbone interact. energy: -0.231 local terms energy: -75.212914 where: bonds (distance) C4'-P energy: -15.507 bonds (distance) P-C4' energy: -17.579 flat angles C4'-P-C4' energy: -15.173 flat angles P-C4'-P energy: -11.671 tors. eta vs tors. theta energy: -15.282 Dist. restrs. and SS energy: 1.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -193.264168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.264168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.274753 (E_RNA) where: Base-Base interactions energy: -120.881 where: short stacking energy: -51.989 Base-Backbone interact. energy: -0.216 local terms energy: -72.176985 where: bonds (distance) C4'-P energy: -13.587 bonds (distance) P-C4' energy: -16.349 flat angles C4'-P-C4' energy: -18.250 flat angles P-C4'-P energy: -11.158 tors. eta vs tors. theta energy: -12.832 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: 4, replica: 4 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -173.444034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.444034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.847028 (E_RNA) where: Base-Base interactions energy: -109.449 where: short stacking energy: -48.301 Base-Backbone interact. energy: 1.324 local terms energy: -65.722178 where: bonds (distance) C4'-P energy: -15.475 bonds (distance) P-C4' energy: -16.902 flat angles C4'-P-C4' energy: -10.947 flat angles P-C4'-P energy: -12.396 tors. eta vs tors. theta energy: -10.002 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -183.768827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.768827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.811106 (E_RNA) where: Base-Base interactions energy: -115.584 where: short stacking energy: -52.373 Base-Backbone interact. energy: -0.342 local terms energy: -67.885031 where: bonds (distance) C4'-P energy: -14.110 bonds (distance) P-C4' energy: -18.238 flat angles C4'-P-C4' energy: -14.823 flat angles P-C4'-P energy: -7.278 tors. eta vs tors. theta energy: -13.436 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: 209 Temperature: 1.150000 Total energy: -149.686564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.686564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.092802 (E_RNA) where: Base-Base interactions energy: -86.405 where: short stacking energy: -44.157 Base-Backbone interact. energy: -0.239 local terms energy: -63.448925 where: bonds (distance) C4'-P energy: -16.937 bonds (distance) P-C4' energy: -14.659 flat angles C4'-P-C4' energy: -15.594 flat angles P-C4'-P energy: -10.725 tors. eta vs tors. theta energy: -5.534 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -145.756669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.756669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.758736 (E_RNA) where: Base-Base interactions energy: -76.988 where: short stacking energy: -39.548 Base-Backbone interact. energy: 0.294 local terms energy: -69.064208 where: bonds (distance) C4'-P energy: -14.209 bonds (distance) P-C4' energy: -17.232 flat angles C4'-P-C4' energy: -17.435 flat angles P-C4'-P energy: -8.091 tors. eta vs tors. theta energy: -12.096 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: 7 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -160.254013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.254013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.322047 (E_RNA) where: Base-Base interactions energy: -108.855 where: short stacking energy: -45.673 Base-Backbone interact. energy: -0.274 local terms energy: -51.193347 where: bonds (distance) C4'-P energy: -13.336 bonds (distance) P-C4' energy: -13.095 flat angles C4'-P-C4' energy: -13.626 flat angles P-C4'-P energy: -4.063 tors. eta vs tors. theta energy: -7.073 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -133.511515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.511515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.142759 (E_RNA) where: Base-Base interactions energy: -76.864 where: short stacking energy: -30.664 Base-Backbone interact. energy: -0.170 local terms energy: -57.108667 where: bonds (distance) C4'-P energy: -13.617 bonds (distance) P-C4' energy: -17.199 flat angles C4'-P-C4' energy: -10.567 flat angles P-C4'-P energy: -11.503 tors. eta vs tors. theta energy: -4.223 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -135.870358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.870358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.901229 (E_RNA) where: Base-Base interactions energy: -76.097 where: short stacking energy: -38.121 Base-Backbone interact. energy: -0.164 local terms energy: -59.639976 where: bonds (distance) C4'-P energy: -13.496 bonds (distance) P-C4' energy: -16.343 flat angles C4'-P-C4' energy: -11.712 flat angles P-C4'-P energy: -8.426 tors. eta vs tors. theta energy: -9.664 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: 10 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -237.233524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.233524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.648816 (E_RNA) where: Base-Base interactions energy: -166.705 where: short stacking energy: -64.576 Base-Backbone interact. energy: -0.090 local terms energy: -71.853613 where: bonds (distance) C4'-P energy: -17.124 bonds (distance) P-C4' energy: -14.786 flat angles C4'-P-C4' energy: -15.187 flat angles P-C4'-P energy: -10.423 tors. eta vs tors. theta energy: -14.334 Dist. restrs. and SS energy: 1.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -220.644860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.644860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.722584 (E_RNA) where: Base-Base interactions energy: -147.644 where: short stacking energy: -55.645 Base-Backbone interact. energy: -0.148 local terms energy: -74.931317 where: bonds (distance) C4'-P energy: -18.183 bonds (distance) P-C4' energy: -15.839 flat angles C4'-P-C4' energy: -14.226 flat angles P-C4'-P energy: -11.769 tors. eta vs tors. theta energy: -14.915 Dist. restrs. and SS energy: 2.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -198.204942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.204942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.204942 (E_RNA) where: Base-Base interactions energy: -126.636 where: short stacking energy: -57.490 Base-Backbone interact. energy: 1.432 local terms energy: -73.000998 where: bonds (distance) C4'-P energy: -15.637 bonds (distance) P-C4' energy: -15.462 flat angles C4'-P-C4' energy: -15.909 flat angles P-C4'-P energy: -12.366 tors. eta vs tors. theta energy: -13.626 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: 4, replica: 4 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -195.855745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.855745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.457470 (E_RNA) where: Base-Base interactions energy: -129.994 where: short stacking energy: -60.587 Base-Backbone interact. energy: 0.954 local terms energy: -67.417122 where: bonds (distance) C4'-P energy: -15.179 bonds (distance) P-C4' energy: -14.807 flat angles C4'-P-C4' energy: -15.985 flat angles P-C4'-P energy: -7.619 tors. eta vs tors. theta energy: -13.827 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -161.506223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.506223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.982378 (E_RNA) where: Base-Base interactions energy: -96.820 where: short stacking energy: -56.708 Base-Backbone interact. energy: -0.743 local terms energy: -67.419192 where: bonds (distance) C4'-P energy: -16.548 bonds (distance) P-C4' energy: -13.166 flat angles C4'-P-C4' energy: -16.810 flat angles P-C4'-P energy: -10.299 tors. eta vs tors. theta energy: -10.596 Dist. restrs. and SS energy: 3.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -155.171719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.171719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.196997 (E_RNA) where: Base-Base interactions energy: -94.517 where: short stacking energy: -45.701 Base-Backbone interact. energy: -1.680 local terms energy: -58.999317 where: bonds (distance) C4'-P energy: -10.967 bonds (distance) P-C4' energy: -13.294 flat angles C4'-P-C4' energy: -16.092 flat angles P-C4'-P energy: -6.447 tors. eta vs tors. theta energy: -12.199 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: 7 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -144.340038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.340038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.433761 (E_RNA) where: Base-Base interactions energy: -90.616 where: short stacking energy: -43.067 Base-Backbone interact. energy: -0.072 local terms energy: -53.745292 where: bonds (distance) C4'-P energy: -7.999 bonds (distance) P-C4' energy: -12.610 flat angles C4'-P-C4' energy: -14.814 flat angles P-C4'-P energy: -9.592 tors. eta vs tors. theta energy: -8.730 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: 9 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -144.343525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.343525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.406811 (E_RNA) where: Base-Base interactions energy: -82.975 where: short stacking energy: -40.370 Base-Backbone interact. energy: -0.060 local terms energy: -61.371824 where: bonds (distance) C4'-P energy: -15.882 bonds (distance) P-C4' energy: -16.834 flat angles C4'-P-C4' energy: -16.010 flat angles P-C4'-P energy: -11.041 tors. eta vs tors. theta energy: -1.605 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: 3 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -127.647270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.647270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.647270 (E_RNA) where: Base-Base interactions energy: -80.907 where: short stacking energy: -30.525 Base-Backbone interact. energy: 0.359 local terms energy: -47.099526 where: bonds (distance) C4'-P energy: -8.709 bonds (distance) P-C4' energy: -10.314 flat angles C4'-P-C4' energy: -14.585 flat angles P-C4'-P energy: -10.128 tors. eta vs tors. theta energy: -3.364 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -131.404812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.404812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.469579 (E_RNA) where: Base-Base interactions energy: -77.679 where: short stacking energy: -36.579 Base-Backbone interact. energy: -0.145 local terms energy: -53.645947 where: bonds (distance) C4'-P energy: -13.200 bonds (distance) P-C4' energy: -15.723 flat angles C4'-P-C4' energy: -8.204 flat angles P-C4'-P energy: -7.052 tors. eta vs tors. theta energy: -9.467 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -231.820115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.820115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.011761 (E_RNA) where: Base-Base interactions energy: -159.873 where: short stacking energy: -66.819 Base-Backbone interact. energy: -0.186 local terms energy: -73.952951 where: bonds (distance) C4'-P energy: -18.158 bonds (distance) P-C4' energy: -16.804 flat angles C4'-P-C4' energy: -16.857 flat angles P-C4'-P energy: -6.655 tors. eta vs tors. theta energy: -15.478 Dist. restrs. and SS energy: 2.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -232.907465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.907465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.385234 (E_RNA) where: Base-Base interactions energy: -166.034 where: short stacking energy: -60.014 Base-Backbone interact. energy: -0.332 local terms energy: -68.019120 where: bonds (distance) C4'-P energy: -15.864 bonds (distance) P-C4' energy: -17.185 flat angles C4'-P-C4' energy: -11.424 flat angles P-C4'-P energy: -8.753 tors. eta vs tors. theta energy: -14.793 Dist. restrs. and SS energy: 1.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -198.054058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.054058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.075880 (E_RNA) where: Base-Base interactions energy: -125.323 where: short stacking energy: -62.933 Base-Backbone interact. energy: -0.361 local terms energy: -72.392351 where: bonds (distance) C4'-P energy: -12.582 bonds (distance) P-C4' energy: -17.678 flat angles C4'-P-C4' energy: -16.636 flat angles P-C4'-P energy: -11.312 tors. eta vs tors. theta energy: -14.184 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: 4 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -202.044756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.044756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.253238 (E_RNA) where: Base-Base interactions energy: -136.552 where: short stacking energy: -61.768 Base-Backbone interact. energy: -0.188 local terms energy: -65.513327 where: bonds (distance) C4'-P energy: -14.180 bonds (distance) P-C4' energy: -13.148 flat angles C4'-P-C4' energy: -13.757 flat angles P-C4'-P energy: -7.023 tors. eta vs tors. theta energy: -17.405 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -154.507267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.507267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.591015 (E_RNA) where: Base-Base interactions energy: -94.127 where: short stacking energy: -38.549 Base-Backbone interact. energy: -0.280 local terms energy: -60.184670 where: bonds (distance) C4'-P energy: -12.419 bonds (distance) P-C4' energy: -17.278 flat angles C4'-P-C4' energy: -17.278 flat angles P-C4'-P energy: -9.498 tors. eta vs tors. theta energy: -3.712 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: 6, replica: 5 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -167.027108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.027108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.406009 (E_RNA) where: Base-Base interactions energy: -99.766 where: short stacking energy: -49.916 Base-Backbone interact. energy: -0.165 local terms energy: -68.474564 where: bonds (distance) C4'-P energy: -14.303 bonds (distance) P-C4' energy: -16.635 flat angles C4'-P-C4' energy: -14.525 flat angles P-C4'-P energy: -11.523 tors. eta vs tors. theta energy: -11.488 Dist. restrs. and SS energy: 1.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -151.987956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.987956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.182653 (E_RNA) where: Base-Base interactions energy: -89.719 where: short stacking energy: -43.678 Base-Backbone interact. energy: -0.025 local terms energy: -62.438837 where: bonds (distance) C4'-P energy: -11.824 bonds (distance) P-C4' energy: -15.242 flat angles C4'-P-C4' energy: -17.109 flat angles P-C4'-P energy: -9.177 tors. eta vs tors. theta energy: -9.087 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: 8, replica: 9 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -143.053211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.053211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.703343 (E_RNA) where: Base-Base interactions energy: -89.649 where: short stacking energy: -46.238 Base-Backbone interact. energy: -0.114 local terms energy: -53.940297 where: bonds (distance) C4'-P energy: -12.090 bonds (distance) P-C4' energy: -12.343 flat angles C4'-P-C4' energy: -11.949 flat angles P-C4'-P energy: -9.718 tors. eta vs tors. theta energy: -7.840 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -139.814331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.814331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.836162 (E_RNA) where: Base-Base interactions energy: -82.419 where: short stacking energy: -37.644 Base-Backbone interact. energy: -0.664 local terms energy: -56.753001 where: bonds (distance) C4'-P energy: -15.413 bonds (distance) P-C4' energy: -11.850 flat angles C4'-P-C4' energy: -13.951 flat angles P-C4'-P energy: -9.094 tors. eta vs tors. theta energy: -6.444 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: 211 Temperature: 1.350000 Total energy: -124.075540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.075540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.075540 (E_RNA) where: Base-Base interactions energy: -68.127 where: short stacking energy: -29.227 Base-Backbone interact. energy: -0.260 local terms energy: -55.688183 where: bonds (distance) C4'-P energy: -13.372 bonds (distance) P-C4' energy: -14.485 flat angles C4'-P-C4' energy: -10.092 flat angles P-C4'-P energy: -8.422 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: 1, replica: 2 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -227.980413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.980413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.648443 (E_RNA) where: Base-Base interactions energy: -154.284 where: short stacking energy: -56.747 Base-Backbone interact. energy: -0.169 local terms energy: -75.194536 where: bonds (distance) C4'-P energy: -13.343 bonds (distance) P-C4' energy: -18.196 flat angles C4'-P-C4' energy: -17.736 flat angles P-C4'-P energy: -8.822 tors. eta vs tors. theta energy: -17.097 Dist. restrs. and SS energy: 1.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -231.521875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.521875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.587641 (E_RNA) where: Base-Base interactions energy: -158.995 where: short stacking energy: -64.305 Base-Backbone interact. energy: -0.185 local terms energy: -74.407348 where: bonds (distance) C4'-P energy: -17.274 bonds (distance) P-C4' energy: -17.138 flat angles C4'-P-C4' energy: -15.382 flat angles P-C4'-P energy: -9.819 tors. eta vs tors. theta energy: -14.795 Dist. restrs. and SS energy: 2.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -197.429317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.429317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.756361 (E_RNA) where: Base-Base interactions energy: -126.516 where: short stacking energy: -55.622 Base-Backbone interact. energy: -0.708 local terms energy: -71.532105 where: bonds (distance) C4'-P energy: -15.501 bonds (distance) P-C4' energy: -17.111 flat angles C4'-P-C4' energy: -11.762 flat angles P-C4'-P energy: -11.642 tors. eta vs tors. theta energy: -15.516 Dist. restrs. and SS energy: 1.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -184.671075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.671075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.760017 (E_RNA) where: Base-Base interactions energy: -114.346 where: short stacking energy: -57.486 Base-Backbone interact. energy: -1.121 local terms energy: -69.292862 where: bonds (distance) C4'-P energy: -17.990 bonds (distance) P-C4' energy: -12.720 flat angles C4'-P-C4' energy: -11.209 flat angles P-C4'-P energy: -12.503 tors. eta vs tors. theta energy: -14.870 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: 5 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -173.984892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.984892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.647375 (E_RNA) where: Base-Base interactions energy: -104.945 where: short stacking energy: -53.213 Base-Backbone interact. energy: -0.261 local terms energy: -70.441697 where: bonds (distance) C4'-P energy: -15.314 bonds (distance) P-C4' energy: -16.769 flat angles C4'-P-C4' energy: -15.462 flat angles P-C4'-P energy: -11.814 tors. eta vs tors. theta energy: -11.083 Dist. restrs. and SS energy: 1.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -150.036421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.036421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.067307 (E_RNA) where: Base-Base interactions energy: -87.385 where: short stacking energy: -35.433 Base-Backbone interact. energy: -1.131 local terms energy: -61.551954 where: bonds (distance) C4'-P energy: -15.538 bonds (distance) P-C4' energy: -17.940 flat angles C4'-P-C4' energy: -13.560 flat angles P-C4'-P energy: -7.566 tors. eta vs tors. theta energy: -6.949 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: 9 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -144.225180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.225180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.696662 (E_RNA) where: Base-Base interactions energy: -100.864 where: short stacking energy: -33.964 Base-Backbone interact. energy: -0.370 local terms energy: -43.461990 where: bonds (distance) C4'-P energy: -12.201 bonds (distance) P-C4' energy: -12.962 flat angles C4'-P-C4' energy: -12.874 flat angles P-C4'-P energy: -3.189 tors. eta vs tors. theta energy: -2.235 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -158.036081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.036081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.036081 (E_RNA) where: Base-Base interactions energy: -97.177 where: short stacking energy: -40.946 Base-Backbone interact. energy: -0.037 local terms energy: -60.821637 where: bonds (distance) C4'-P energy: -14.168 bonds (distance) P-C4' energy: -16.474 flat angles C4'-P-C4' energy: -14.248 flat angles P-C4'-P energy: -9.128 tors. eta vs tors. theta energy: -6.804 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: 9, replica: 6 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -127.788211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.788211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.887560 (E_RNA) where: Base-Base interactions energy: -68.856 where: short stacking energy: -29.432 Base-Backbone interact. energy: -0.818 local terms energy: -58.213205 where: bonds (distance) C4'-P energy: -10.218 bonds (distance) P-C4' energy: -15.823 flat angles C4'-P-C4' energy: -17.556 flat angles P-C4'-P energy: -8.441 tors. eta vs tors. theta energy: -6.175 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: 3 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -132.266192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.266192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.349537 (E_RNA) where: Base-Base interactions energy: -80.153 where: short stacking energy: -38.819 Base-Backbone interact. energy: -0.343 local terms energy: -52.853955 where: bonds (distance) C4'-P energy: -11.767 bonds (distance) P-C4' energy: -14.991 flat angles C4'-P-C4' energy: -12.163 flat angles P-C4'-P energy: -9.385 tors. eta vs tors. theta energy: -4.548 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: 213 Temperature: 0.900000 Total energy: -230.693442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.693442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.596321 (E_RNA) where: Base-Base interactions energy: -163.940 where: short stacking energy: -54.103 Base-Backbone interact. energy: -0.226 local terms energy: -68.430486 where: bonds (distance) C4'-P energy: -16.712 bonds (distance) P-C4' energy: -18.368 flat angles C4'-P-C4' energy: -12.897 flat angles P-C4'-P energy: -10.795 tors. eta vs tors. theta energy: -9.657 Dist. restrs. and SS energy: 1.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -214.218024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.218024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.272484 (E_RNA) where: Base-Base interactions energy: -146.521 where: short stacking energy: -66.083 Base-Backbone interact. energy: -0.333 local terms energy: -67.419128 where: bonds (distance) C4'-P energy: -11.231 bonds (distance) P-C4' energy: -15.062 flat angles C4'-P-C4' energy: -18.087 flat angles P-C4'-P energy: -9.790 tors. eta vs tors. theta energy: -13.249 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -221.291317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.291317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.231596 (E_RNA) where: Base-Base interactions energy: -153.882 where: short stacking energy: -60.764 Base-Backbone interact. energy: -0.418 local terms energy: -67.931162 where: bonds (distance) C4'-P energy: -16.027 bonds (distance) P-C4' energy: -17.333 flat angles C4'-P-C4' energy: -12.876 flat angles P-C4'-P energy: -8.466 tors. eta vs tors. theta energy: -13.228 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -178.801751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.801751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.801751 (E_RNA) where: Base-Base interactions energy: -109.597 where: short stacking energy: -56.095 Base-Backbone interact. energy: -0.039 local terms energy: -69.165583 where: bonds (distance) C4'-P energy: -15.172 bonds (distance) P-C4' energy: -13.995 flat angles C4'-P-C4' energy: -13.414 flat angles P-C4'-P energy: -13.330 tors. eta vs tors. theta energy: -13.254 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -162.265205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.265205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.296446 (E_RNA) where: Base-Base interactions energy: -98.896 where: short stacking energy: -49.393 Base-Backbone interact. energy: -0.145 local terms energy: -63.254726 where: bonds (distance) C4'-P energy: -14.520 bonds (distance) P-C4' energy: -14.048 flat angles C4'-P-C4' energy: -15.310 flat angles P-C4'-P energy: -8.041 tors. eta vs tors. theta energy: -11.335 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: 213 Temperature: 1.150000 Total energy: -157.672092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.672092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.378629 (E_RNA) where: Base-Base interactions energy: -105.188 where: short stacking energy: -51.034 Base-Backbone interact. energy: 2.441 local terms energy: -56.631232 where: bonds (distance) C4'-P energy: -15.910 bonds (distance) P-C4' energy: -5.105 flat angles C4'-P-C4' energy: -14.663 flat angles P-C4'-P energy: -7.185 tors. eta vs tors. theta energy: -13.768 Dist. restrs. and SS energy: 1.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -152.198369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.198369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.268212 (E_RNA) where: Base-Base interactions energy: -84.332 where: short stacking energy: -42.053 Base-Backbone interact. energy: -0.497 local terms energy: -67.439694 where: bonds (distance) C4'-P energy: -10.640 bonds (distance) P-C4' energy: -16.515 flat angles C4'-P-C4' energy: -17.558 flat angles P-C4'-P energy: -10.761 tors. eta vs tors. theta energy: -11.967 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: 6 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -130.347964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.347964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.347964 (E_RNA) where: Base-Base interactions energy: -74.442 where: short stacking energy: -37.999 Base-Backbone interact. energy: 0.190 local terms energy: -56.096201 where: bonds (distance) C4'-P energy: -13.973 bonds (distance) P-C4' energy: -10.216 flat angles C4'-P-C4' energy: -12.398 flat angles P-C4'-P energy: -8.775 tors. eta vs tors. theta energy: -10.734 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -149.310203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.310203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.348680 (E_RNA) where: Base-Base interactions energy: -96.961 where: short stacking energy: -42.570 Base-Backbone interact. energy: 0.213 local terms energy: -52.600316 where: bonds (distance) C4'-P energy: -13.733 bonds (distance) P-C4' energy: -13.291 flat angles C4'-P-C4' energy: -11.495 flat angles P-C4'-P energy: -4.612 tors. eta vs tors. theta energy: -9.470 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: 3 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -143.559240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.559240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.634958 (E_RNA) where: Base-Base interactions energy: -83.177 where: short stacking energy: -41.630 Base-Backbone interact. energy: 0.052 local terms energy: -60.509261 where: bonds (distance) C4'-P energy: -17.347 bonds (distance) P-C4' energy: -13.881 flat angles C4'-P-C4' energy: -12.470 flat angles P-C4'-P energy: -7.052 tors. eta vs tors. theta energy: -9.759 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -218.675763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.675763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.685555 (E_RNA) where: Base-Base interactions energy: -140.309 where: short stacking energy: -57.631 Base-Backbone interact. energy: -0.910 local terms energy: -77.465743 where: bonds (distance) C4'-P energy: -17.976 bonds (distance) P-C4' energy: -18.125 flat angles C4'-P-C4' energy: -14.472 flat angles P-C4'-P energy: -9.488 tors. eta vs tors. theta energy: -17.404 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: 214 Temperature: 0.950000 Total energy: -220.521727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.521727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.745672 (E_RNA) where: Base-Base interactions energy: -152.411 where: short stacking energy: -58.320 Base-Backbone interact. energy: -0.353 local terms energy: -68.982076 where: bonds (distance) C4'-P energy: -12.035 bonds (distance) P-C4' energy: -14.679 flat angles C4'-P-C4' energy: -16.425 flat angles P-C4'-P energy: -12.569 tors. eta vs tors. theta energy: -13.274 Dist. restrs. and SS energy: 1.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -218.977284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.977284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.544960 (E_RNA) where: Base-Base interactions energy: -148.837 where: short stacking energy: -59.586 Base-Backbone interact. energy: 0.707 local terms energy: -72.414471 where: bonds (distance) C4'-P energy: -17.078 bonds (distance) P-C4' energy: -15.033 flat angles C4'-P-C4' energy: -14.931 flat angles P-C4'-P energy: -11.896 tors. eta vs tors. theta energy: -13.477 Dist. restrs. and SS energy: 1.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -187.542628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.542628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.794544 (E_RNA) where: Base-Base interactions energy: -113.251 where: short stacking energy: -59.198 Base-Backbone interact. energy: -0.116 local terms energy: -75.427419 where: bonds (distance) C4'-P energy: -13.024 bonds (distance) P-C4' energy: -16.033 flat angles C4'-P-C4' energy: -16.279 flat angles P-C4'-P energy: -12.019 tors. eta vs tors. theta energy: -18.072 Dist. restrs. and SS energy: 1.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -162.481467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.481467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.640518 (E_RNA) where: Base-Base interactions energy: -89.315 where: short stacking energy: -47.603 Base-Backbone interact. energy: -0.015 local terms energy: -74.310903 where: bonds (distance) C4'-P energy: -14.599 bonds (distance) P-C4' energy: -16.463 flat angles C4'-P-C4' energy: -18.494 flat angles P-C4'-P energy: -11.225 tors. eta vs tors. theta energy: -13.530 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -143.169436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.169436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.176287 (E_RNA) where: Base-Base interactions energy: -82.910 where: short stacking energy: -33.563 Base-Backbone interact. energy: 0.083 local terms energy: -60.348473 where: bonds (distance) C4'-P energy: -15.394 bonds (distance) P-C4' energy: -18.160 flat angles C4'-P-C4' energy: -12.668 flat angles P-C4'-P energy: -7.406 tors. eta vs tors. theta energy: -6.721 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: 6 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -155.666410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.666410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.863607 (E_RNA) where: Base-Base interactions energy: -99.126 where: short stacking energy: -41.897 Base-Backbone interact. energy: -0.779 local terms energy: -55.958004 where: bonds (distance) C4'-P energy: -13.091 bonds (distance) P-C4' energy: -13.085 flat angles C4'-P-C4' energy: -11.222 flat angles P-C4'-P energy: -5.545 tors. eta vs tors. theta energy: -13.015 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: 8, replica: 8 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -138.362004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.362004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.393593 (E_RNA) where: Base-Base interactions energy: -85.784 where: short stacking energy: -35.465 Base-Backbone interact. energy: -0.144 local terms energy: -52.466118 where: bonds (distance) C4'-P energy: -18.672 bonds (distance) P-C4' energy: -11.032 flat angles C4'-P-C4' energy: -8.703 flat angles P-C4'-P energy: -7.320 tors. eta vs tors. theta energy: -6.739 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: 7 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -134.832165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.832165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.863530 (E_RNA) where: Base-Base interactions energy: -87.370 where: short stacking energy: -32.100 Base-Backbone interact. energy: -0.060 local terms energy: -47.433851 where: bonds (distance) C4'-P energy: -12.846 bonds (distance) P-C4' energy: -10.945 flat angles C4'-P-C4' energy: -9.453 flat angles P-C4'-P energy: -9.990 tors. eta vs tors. theta energy: -4.199 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: 3 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -124.151108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.151108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.145034 (E_RNA) where: Base-Base interactions energy: -69.290 where: short stacking energy: -34.628 Base-Backbone interact. energy: -0.209 local terms energy: -55.645542 where: bonds (distance) C4'-P energy: -11.939 bonds (distance) P-C4' energy: -12.116 flat angles C4'-P-C4' energy: -14.510 flat angles P-C4'-P energy: -9.706 tors. eta vs tors. theta energy: -7.374 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -224.215233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.215233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.224383 (E_RNA) where: Base-Base interactions energy: -150.509 where: short stacking energy: -63.591 Base-Backbone interact. energy: -0.615 local terms energy: -73.100126 where: bonds (distance) C4'-P energy: -16.427 bonds (distance) P-C4' energy: -13.881 flat angles C4'-P-C4' energy: -16.917 flat angles P-C4'-P energy: -10.070 tors. eta vs tors. theta energy: -15.804 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: 215 Temperature: 0.950000 Total energy: -228.865119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.865119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.162323 (E_RNA) where: Base-Base interactions energy: -155.073 where: short stacking energy: -64.094 Base-Backbone interact. energy: -0.385 local terms energy: -74.705010 where: bonds (distance) C4'-P energy: -17.427 bonds (distance) P-C4' energy: -15.038 flat angles C4'-P-C4' energy: -13.478 flat angles P-C4'-P energy: -10.535 tors. eta vs tors. theta energy: -18.227 Dist. restrs. and SS energy: 1.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -224.638021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.638021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.041063 (E_RNA) where: Base-Base interactions energy: -153.573 where: short stacking energy: -60.603 Base-Backbone interact. energy: -0.343 local terms energy: -72.124345 where: bonds (distance) C4'-P energy: -17.649 bonds (distance) P-C4' energy: -17.414 flat angles C4'-P-C4' energy: -13.078 flat angles P-C4'-P energy: -9.591 tors. eta vs tors. theta energy: -14.392 Dist. restrs. and SS energy: 1.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -173.893417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.893417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.914597 (E_RNA) where: Base-Base interactions energy: -106.990 where: short stacking energy: -56.698 Base-Backbone interact. energy: -0.055 local terms energy: -66.869411 where: bonds (distance) C4'-P energy: -16.591 bonds (distance) P-C4' energy: -16.772 flat angles C4'-P-C4' energy: -10.699 flat angles P-C4'-P energy: -5.190 tors. eta vs tors. theta energy: -17.617 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: 5 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -154.428545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.428545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.428545 (E_RNA) where: Base-Base interactions energy: -94.002 where: short stacking energy: -51.466 Base-Backbone interact. energy: -0.141 local terms energy: -60.285756 where: bonds (distance) C4'-P energy: -13.040 bonds (distance) P-C4' energy: -14.965 flat angles C4'-P-C4' energy: -11.393 flat angles P-C4'-P energy: -9.594 tors. eta vs tors. theta energy: -11.293 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: 6 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -151.178591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.178591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.178591 (E_RNA) where: Base-Base interactions energy: -90.443 where: short stacking energy: -44.889 Base-Backbone interact. energy: -0.082 local terms energy: -60.653399 where: bonds (distance) C4'-P energy: -14.765 bonds (distance) P-C4' energy: -12.607 flat angles C4'-P-C4' energy: -11.876 flat angles P-C4'-P energy: -8.846 tors. eta vs tors. theta energy: -12.560 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: 7, replica: 1 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -133.980914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.980914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.032111 (E_RNA) where: Base-Base interactions energy: -76.280 where: short stacking energy: -41.180 Base-Backbone interact. energy: -0.386 local terms energy: -57.365609 where: bonds (distance) C4'-P energy: -14.305 bonds (distance) P-C4' energy: -8.686 flat angles C4'-P-C4' energy: -16.278 flat angles P-C4'-P energy: -9.295 tors. eta vs tors. theta energy: -8.801 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -133.004749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.004749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.031591 (E_RNA) where: Base-Base interactions energy: -76.237 where: short stacking energy: -34.144 Base-Backbone interact. energy: 0.066 local terms energy: -56.860872 where: bonds (distance) C4'-P energy: -15.887 bonds (distance) P-C4' energy: -17.174 flat angles C4'-P-C4' energy: -11.472 flat angles P-C4'-P energy: -8.776 tors. eta vs tors. theta energy: -3.552 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: 8 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -139.018576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.018576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.233487 (E_RNA) where: Base-Base interactions energy: -80.788 where: short stacking energy: -32.778 Base-Backbone interact. energy: -0.429 local terms energy: -59.015864 where: bonds (distance) C4'-P energy: -14.628 bonds (distance) P-C4' energy: -13.811 flat angles C4'-P-C4' energy: -17.100 flat angles P-C4'-P energy: -7.646 tors. eta vs tors. theta energy: -5.830 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -139.826980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.826980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.580513 (E_RNA) where: Base-Base interactions energy: -84.892 where: short stacking energy: -46.916 Base-Backbone interact. energy: -0.067 local terms energy: -55.620998 where: bonds (distance) C4'-P energy: -15.609 bonds (distance) P-C4' energy: -13.725 flat angles C4'-P-C4' energy: -14.301 flat angles P-C4'-P energy: -7.651 tors. eta vs tors. theta energy: -4.335 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -236.373960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.373960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.220837 (E_RNA) where: Base-Base interactions energy: -164.843 where: short stacking energy: -65.437 Base-Backbone interact. energy: -0.297 local terms energy: -72.080658 where: bonds (distance) C4'-P energy: -11.357 bonds (distance) P-C4' energy: -15.946 flat angles C4'-P-C4' energy: -14.447 flat angles P-C4'-P energy: -13.204 tors. eta vs tors. theta energy: -17.126 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -228.278977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.278977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.350681 (E_RNA) where: Base-Base interactions energy: -153.978 where: short stacking energy: -56.327 Base-Backbone interact. energy: -0.176 local terms energy: -74.196400 where: bonds (distance) C4'-P energy: -11.912 bonds (distance) P-C4' energy: -16.540 flat angles C4'-P-C4' energy: -17.753 flat angles P-C4'-P energy: -12.396 tors. eta vs tors. theta energy: -15.595 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -222.434551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.434551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.419836 (E_RNA) where: Base-Base interactions energy: -151.017 where: short stacking energy: -62.635 Base-Backbone interact. energy: -0.512 local terms energy: -72.890647 where: bonds (distance) C4'-P energy: -12.255 bonds (distance) P-C4' energy: -16.561 flat angles C4'-P-C4' energy: -16.559 flat angles P-C4'-P energy: -12.298 tors. eta vs tors. theta energy: -15.217 Dist. restrs. and SS energy: 1.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -167.110898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.110898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.110898 (E_RNA) where: Base-Base interactions energy: -102.056 where: short stacking energy: -58.538 Base-Backbone interact. energy: -0.047 local terms energy: -65.007696 where: bonds (distance) C4'-P energy: -16.304 bonds (distance) P-C4' energy: -11.484 flat angles C4'-P-C4' energy: -13.215 flat angles P-C4'-P energy: -8.481 tors. eta vs tors. theta energy: -15.523 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: 5, replica: 5 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -176.737639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.737639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.822465 (E_RNA) where: Base-Base interactions energy: -113.166 where: short stacking energy: -56.357 Base-Backbone interact. energy: -0.031 local terms energy: -63.624825 where: bonds (distance) C4'-P energy: -13.887 bonds (distance) P-C4' energy: -12.060 flat angles C4'-P-C4' energy: -15.186 flat angles P-C4'-P energy: -5.192 tors. eta vs tors. theta energy: -17.300 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -160.573886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.573886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.594627 (E_RNA) where: Base-Base interactions energy: -91.910 where: short stacking energy: -48.845 Base-Backbone interact. energy: -0.501 local terms energy: -68.183879 where: bonds (distance) C4'-P energy: -12.830 bonds (distance) P-C4' energy: -17.064 flat angles C4'-P-C4' energy: -15.984 flat angles P-C4'-P energy: -7.841 tors. eta vs tors. theta energy: -14.465 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: 7 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -152.057295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.057295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.077894 (E_RNA) where: Base-Base interactions energy: -93.667 where: short stacking energy: -39.525 Base-Backbone interact. energy: -0.178 local terms energy: -58.233562 where: bonds (distance) C4'-P energy: -14.954 bonds (distance) P-C4' energy: -13.089 flat angles C4'-P-C4' energy: -15.239 flat angles P-C4'-P energy: -9.047 tors. eta vs tors. theta energy: -5.904 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -128.066009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.066009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.504793 (E_RNA) where: Base-Base interactions energy: -66.216 where: short stacking energy: -34.521 Base-Backbone interact. energy: 0.058 local terms energy: -63.346726 where: bonds (distance) C4'-P energy: -16.477 bonds (distance) P-C4' energy: -16.880 flat angles C4'-P-C4' energy: -12.378 flat angles P-C4'-P energy: -12.403 tors. eta vs tors. theta energy: -5.209 Dist. restrs. and SS energy: 1.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -143.522471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.522471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.536777 (E_RNA) where: Base-Base interactions energy: -80.716 where: short stacking energy: -36.160 Base-Backbone interact. energy: 1.531 local terms energy: -64.352141 where: bonds (distance) C4'-P energy: -15.732 bonds (distance) P-C4' energy: -15.940 flat angles C4'-P-C4' energy: -16.513 flat angles P-C4'-P energy: -9.530 tors. eta vs tors. theta energy: -6.637 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: 216 Temperature: 1.350000 Total energy: -107.248924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.248924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248924 (E_RNA) where: Base-Base interactions energy: -60.776 where: short stacking energy: -26.885 Base-Backbone interact. energy: -0.581 local terms energy: -45.891671 where: bonds (distance) C4'-P energy: -11.568 bonds (distance) P-C4' energy: -11.490 flat angles C4'-P-C4' energy: -8.597 flat angles P-C4'-P energy: -9.609 tors. eta vs tors. theta energy: -4.628 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: 1, replica: 10 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -240.913254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.913254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.388602 (E_RNA) where: Base-Base interactions energy: -164.099 where: short stacking energy: -65.700 Base-Backbone interact. energy: 1.280 local terms energy: -79.569424 where: bonds (distance) C4'-P energy: -16.834 bonds (distance) P-C4' energy: -16.681 flat angles C4'-P-C4' energy: -17.446 flat angles P-C4'-P energy: -11.614 tors. eta vs tors. theta energy: -16.994 Dist. restrs. and SS energy: 1.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -236.416638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.416638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.876392 (E_RNA) where: Base-Base interactions energy: -171.397 where: short stacking energy: -69.169 Base-Backbone interact. energy: -0.309 local terms energy: -66.169404 where: bonds (distance) C4'-P energy: -11.497 bonds (distance) P-C4' energy: -14.917 flat angles C4'-P-C4' energy: -11.865 flat angles P-C4'-P energy: -10.830 tors. eta vs tors. theta energy: -17.061 Dist. restrs. and SS energy: 1.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -216.309847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.309847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.785515 (E_RNA) where: Base-Base interactions energy: -144.756 where: short stacking energy: -58.043 Base-Backbone interact. energy: -0.314 local terms energy: -71.714623 where: bonds (distance) C4'-P energy: -17.575 bonds (distance) P-C4' energy: -16.986 flat angles C4'-P-C4' energy: -15.090 flat angles P-C4'-P energy: -8.598 tors. eta vs tors. theta energy: -13.465 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -185.647956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.647956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.647956 (E_RNA) where: Base-Base interactions energy: -120.698 where: short stacking energy: -67.346 Base-Backbone interact. energy: -0.108 local terms energy: -64.842171 where: bonds (distance) C4'-P energy: -12.997 bonds (distance) P-C4' energy: -16.110 flat angles C4'-P-C4' energy: -11.380 flat angles P-C4'-P energy: -8.927 tors. eta vs tors. theta energy: -15.428 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: 5, replica: 9 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -161.619375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.619375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.625456 (E_RNA) where: Base-Base interactions energy: -94.879 where: short stacking energy: -43.695 Base-Backbone interact. energy: -1.138 local terms energy: -65.607909 where: bonds (distance) C4'-P energy: -18.050 bonds (distance) P-C4' energy: -16.473 flat angles C4'-P-C4' energy: -12.322 flat angles P-C4'-P energy: -8.046 tors. eta vs tors. theta energy: -10.716 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: 217 Temperature: 1.150000 Total energy: -158.649146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.649146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.852571 (E_RNA) where: Base-Base interactions energy: -90.342 where: short stacking energy: -41.451 Base-Backbone interact. energy: 2.942 local terms energy: -71.451931 where: bonds (distance) C4'-P energy: -16.688 bonds (distance) P-C4' energy: -17.427 flat angles C4'-P-C4' energy: -16.072 flat angles P-C4'-P energy: -9.114 tors. eta vs tors. theta energy: -12.151 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: 6 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -155.841455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.841455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.947511 (E_RNA) where: Base-Base interactions energy: -88.950 where: short stacking energy: -43.533 Base-Backbone interact. energy: -0.027 local terms energy: -66.970848 where: bonds (distance) C4'-P energy: -12.752 bonds (distance) P-C4' energy: -14.262 flat angles C4'-P-C4' energy: -15.517 flat angles P-C4'-P energy: -9.279 tors. eta vs tors. theta energy: -15.162 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: 8, replica: 3 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -131.143364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.143364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.164845 (E_RNA) where: Base-Base interactions energy: -79.485 where: short stacking energy: -26.689 Base-Backbone interact. energy: 2.563 local terms energy: -54.242514 where: bonds (distance) C4'-P energy: -14.578 bonds (distance) P-C4' energy: -15.684 flat angles C4'-P-C4' energy: -12.055 flat angles P-C4'-P energy: -11.430 tors. eta vs tors. theta energy: -0.496 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: 217 Temperature: 1.300000 Total energy: -125.391765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.391765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.460332 (E_RNA) where: Base-Base interactions energy: -71.796 where: short stacking energy: -32.183 Base-Backbone interact. energy: -0.707 local terms energy: -52.956563 where: bonds (distance) C4'-P energy: -13.670 bonds (distance) P-C4' energy: -16.776 flat angles C4'-P-C4' energy: -8.080 flat angles P-C4'-P energy: -8.891 tors. eta vs tors. theta energy: -5.539 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: 10, replica: 8 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -134.270003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.270003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.270003 (E_RNA) where: Base-Base interactions energy: -79.520 where: short stacking energy: -37.923 Base-Backbone interact. energy: -0.302 local terms energy: -54.448056 where: bonds (distance) C4'-P energy: -10.380 bonds (distance) P-C4' energy: -18.732 flat angles C4'-P-C4' energy: -10.751 flat angles P-C4'-P energy: -9.583 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: 1, replica: 10 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -236.074541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.074541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.723789 (E_RNA) where: Base-Base interactions energy: -162.427 where: short stacking energy: -61.830 Base-Backbone interact. energy: 0.083 local terms energy: -75.379065 where: bonds (distance) C4'-P energy: -15.219 bonds (distance) P-C4' energy: -16.322 flat angles C4'-P-C4' energy: -17.200 flat angles P-C4'-P energy: -10.454 tors. eta vs tors. theta energy: -16.185 Dist. restrs. and SS energy: 1.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -231.329119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.329119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.879945 (E_RNA) where: Base-Base interactions energy: -157.860 where: short stacking energy: -60.295 Base-Backbone interact. energy: -0.313 local terms energy: -74.706468 where: bonds (distance) C4'-P energy: -17.923 bonds (distance) P-C4' energy: -15.819 flat angles C4'-P-C4' energy: -17.640 flat angles P-C4'-P energy: -10.687 tors. eta vs tors. theta energy: -12.638 Dist. restrs. and SS energy: 1.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -205.867909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.867909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.194861 (E_RNA) where: Base-Base interactions energy: -144.955 where: short stacking energy: -52.984 Base-Backbone interact. energy: 1.198 local terms energy: -62.438750 where: bonds (distance) C4'-P energy: -14.657 bonds (distance) P-C4' energy: -19.094 flat angles C4'-P-C4' energy: -12.339 flat angles P-C4'-P energy: -3.899 tors. eta vs tors. theta energy: -12.449 Dist. restrs. and SS energy: 0.327 (S_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: -176.828343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.828343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.841269 (E_RNA) where: Base-Base interactions energy: -111.612 where: short stacking energy: -56.097 Base-Backbone interact. energy: -0.005 local terms energy: -65.224074 where: bonds (distance) C4'-P energy: -14.160 bonds (distance) P-C4' energy: -14.452 flat angles C4'-P-C4' energy: -14.891 flat angles P-C4'-P energy: -7.113 tors. eta vs tors. theta energy: -14.608 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: 7 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -161.633881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.633881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.852875 (E_RNA) where: Base-Base interactions energy: -105.242 where: short stacking energy: -43.941 Base-Backbone interact. energy: -0.061 local terms energy: -56.550392 where: bonds (distance) C4'-P energy: -14.643 bonds (distance) P-C4' energy: -14.606 flat angles C4'-P-C4' energy: -14.241 flat angles P-C4'-P energy: -7.228 tors. eta vs tors. theta energy: -5.832 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: 6, replica: 9 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -159.851696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.851696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.031116 (E_RNA) where: Base-Base interactions energy: -90.036 where: short stacking energy: -44.460 Base-Backbone interact. energy: 1.509 local terms energy: -71.503678 where: bonds (distance) C4'-P energy: -15.649 bonds (distance) P-C4' energy: -16.043 flat angles C4'-P-C4' energy: -17.204 flat angles P-C4'-P energy: -10.064 tors. eta vs tors. theta energy: -12.543 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: 7, replica: 3 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -140.852615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.852615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.890979 (E_RNA) where: Base-Base interactions energy: -92.925 where: short stacking energy: -37.929 Base-Backbone interact. energy: -0.208 local terms energy: -47.757271 where: bonds (distance) C4'-P energy: -16.614 bonds (distance) P-C4' energy: -8.672 flat angles C4'-P-C4' energy: -11.134 flat angles P-C4'-P energy: -6.732 tors. eta vs tors. theta energy: -4.605 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: 6 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -147.521091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.521091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.567825 (E_RNA) where: Base-Base interactions energy: -95.054 where: short stacking energy: -37.068 Base-Backbone interact. energy: -0.311 local terms energy: -53.203065 where: bonds (distance) C4'-P energy: -11.686 bonds (distance) P-C4' energy: -11.542 flat angles C4'-P-C4' energy: -17.063 flat angles P-C4'-P energy: -7.251 tors. eta vs tors. theta energy: -5.661 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: 9, replica: 8 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -139.231708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.231708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.231708 (E_RNA) where: Base-Base interactions energy: -80.537 where: short stacking energy: -37.639 Base-Backbone interact. energy: -0.750 local terms energy: -57.944699 where: bonds (distance) C4'-P energy: -15.273 bonds (distance) P-C4' energy: -14.437 flat angles C4'-P-C4' energy: -16.867 flat angles P-C4'-P energy: -6.146 tors. eta vs tors. theta energy: -5.221 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: 10, replica: 1 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -112.332527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.332527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.551076 (E_RNA) where: Base-Base interactions energy: -63.377 where: short stacking energy: -21.304 Base-Backbone interact. energy: 1.187 local terms energy: -50.360606 where: bonds (distance) C4'-P energy: -9.948 bonds (distance) P-C4' energy: -17.520 flat angles C4'-P-C4' energy: -4.893 flat angles P-C4'-P energy: -13.321 tors. eta vs tors. theta energy: -4.678 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: 1, replica: 10 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -235.727816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.727816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.461586 (E_RNA) where: Base-Base interactions energy: -158.526 where: short stacking energy: -71.432 Base-Backbone interact. energy: -0.417 local terms energy: -78.518143 where: bonds (distance) C4'-P energy: -17.450 bonds (distance) P-C4' energy: -14.745 flat angles C4'-P-C4' energy: -18.532 flat angles P-C4'-P energy: -9.852 tors. eta vs tors. theta energy: -17.939 Dist. restrs. and SS energy: 1.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -220.869325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.869325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.954562 (E_RNA) where: Base-Base interactions energy: -155.389 where: short stacking energy: -59.733 Base-Backbone interact. energy: -0.188 local terms energy: -66.377033 where: bonds (distance) C4'-P energy: -15.507 bonds (distance) P-C4' energy: -15.765 flat angles C4'-P-C4' energy: -14.457 flat angles P-C4'-P energy: -8.920 tors. eta vs tors. theta energy: -11.727 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -194.497069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.497069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.497069 (E_RNA) where: Base-Base interactions energy: -134.445 where: short stacking energy: -51.184 Base-Backbone interact. energy: -1.021 local terms energy: -59.031277 where: bonds (distance) C4'-P energy: -13.145 bonds (distance) P-C4' energy: -13.474 flat angles C4'-P-C4' energy: -12.299 flat angles P-C4'-P energy: -9.469 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: 4, replica: 5 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -161.788614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.788614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.886818 (E_RNA) where: Base-Base interactions energy: -95.855 where: short stacking energy: -56.193 Base-Backbone interact. energy: -0.130 local terms energy: -65.902420 where: bonds (distance) C4'-P energy: -14.702 bonds (distance) P-C4' energy: -17.122 flat angles C4'-P-C4' energy: -15.757 flat angles P-C4'-P energy: -9.618 tors. eta vs tors. theta energy: -8.703 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -163.818310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.818310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.818310 (E_RNA) where: Base-Base interactions energy: -98.439 where: short stacking energy: -55.112 Base-Backbone interact. energy: -0.342 local terms energy: -65.036927 where: bonds (distance) C4'-P energy: -11.352 bonds (distance) P-C4' energy: -16.051 flat angles C4'-P-C4' energy: -12.498 flat angles P-C4'-P energy: -12.865 tors. eta vs tors. theta energy: -12.272 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: 6, replica: 9 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -157.048728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.048728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.048728 (E_RNA) where: Base-Base interactions energy: -87.278 where: short stacking energy: -44.421 Base-Backbone interact. energy: 1.218 local terms energy: -70.988614 where: bonds (distance) C4'-P energy: -17.954 bonds (distance) P-C4' energy: -19.542 flat angles C4'-P-C4' energy: -14.746 flat angles P-C4'-P energy: -6.998 tors. eta vs tors. theta energy: -11.748 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: 7, replica: 3 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -152.176997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.176997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.226573 (E_RNA) where: Base-Base interactions energy: -87.845 where: short stacking energy: -32.315 Base-Backbone interact. energy: -0.347 local terms energy: -64.034349 where: bonds (distance) C4'-P energy: -16.188 bonds (distance) P-C4' energy: -18.629 flat angles C4'-P-C4' energy: -15.351 flat angles P-C4'-P energy: -10.480 tors. eta vs tors. theta energy: -3.387 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -129.825679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.825679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.997785 (E_RNA) where: Base-Base interactions energy: -75.649 where: short stacking energy: -39.323 Base-Backbone interact. energy: -0.294 local terms energy: -54.054614 where: bonds (distance) C4'-P energy: -14.967 bonds (distance) P-C4' energy: -8.548 flat angles C4'-P-C4' energy: -16.771 flat angles P-C4'-P energy: -7.099 tors. eta vs tors. theta energy: -6.669 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: 6 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -134.323828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.323828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.323828 (E_RNA) where: Base-Base interactions energy: -85.484 where: short stacking energy: -39.195 Base-Backbone interact. energy: -1.167 local terms energy: -47.672947 where: bonds (distance) C4'-P energy: -11.526 bonds (distance) P-C4' energy: -8.969 flat angles C4'-P-C4' energy: -14.432 flat angles P-C4'-P energy: -6.968 tors. eta vs tors. theta energy: -5.778 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: 10, replica: 1 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -121.902311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.902311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.902311 (E_RNA) where: Base-Base interactions energy: -72.152 where: short stacking energy: -35.806 Base-Backbone interact. energy: -0.088 local terms energy: -49.662491 where: bonds (distance) C4'-P energy: -13.506 bonds (distance) P-C4' energy: -16.030 flat angles C4'-P-C4' energy: -15.911 flat angles P-C4'-P energy: -2.098 tors. eta vs tors. theta energy: -2.118 Dist. restrs. and SS energy: 0.000 (S_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: 220 Temperature: 0.900000 Total energy: -237.887582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.887582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.998175 (E_RNA) where: Base-Base interactions energy: -157.946 where: short stacking energy: -61.842 Base-Backbone interact. energy: -0.227 local terms energy: -80.825762 where: bonds (distance) C4'-P energy: -17.487 bonds (distance) P-C4' energy: -16.959 flat angles C4'-P-C4' energy: -16.251 flat angles P-C4'-P energy: -13.255 tors. eta vs tors. theta energy: -16.874 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -224.345118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.345118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.038573 (E_RNA) where: Base-Base interactions energy: -156.137 where: short stacking energy: -64.376 Base-Backbone interact. energy: -0.405 local terms energy: -69.496337 where: bonds (distance) C4'-P energy: -15.629 bonds (distance) P-C4' energy: -16.889 flat angles C4'-P-C4' energy: -10.071 flat angles P-C4'-P energy: -10.962 tors. eta vs tors. theta energy: -15.945 Dist. restrs. and SS energy: 1.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -193.501920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.501920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.528798 (E_RNA) where: Base-Base interactions energy: -140.862 where: short stacking energy: -51.693 Base-Backbone interact. energy: -0.044 local terms energy: -52.623660 where: bonds (distance) C4'-P energy: -16.970 bonds (distance) P-C4' energy: -13.873 flat angles C4'-P-C4' energy: -6.983 flat angles P-C4'-P energy: -8.055 tors. eta vs tors. theta energy: -6.742 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: 5 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -158.889586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.889586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.905765 (E_RNA) where: Base-Base interactions energy: -96.634 where: short stacking energy: -36.677 Base-Backbone interact. energy: 0.352 local terms energy: -62.624468 where: bonds (distance) C4'-P energy: -15.875 bonds (distance) P-C4' energy: -17.012 flat angles C4'-P-C4' energy: -16.331 flat angles P-C4'-P energy: -6.563 tors. eta vs tors. theta energy: -6.843 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: 9 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -160.908196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.908196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.926339 (E_RNA) where: Base-Base interactions energy: -88.765 where: short stacking energy: -44.177 Base-Backbone interact. energy: -3.455 local terms energy: -68.706167 where: bonds (distance) C4'-P energy: -15.331 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -18.458 flat angles P-C4'-P energy: -6.503 tors. eta vs tors. theta energy: -13.230 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: 6, replica: 7 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -163.954295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.954295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.954295 (E_RNA) where: Base-Base interactions energy: -98.981 where: short stacking energy: -49.312 Base-Backbone interact. energy: -0.058 local terms energy: -64.915290 where: bonds (distance) C4'-P energy: -13.145 bonds (distance) P-C4' energy: -16.207 flat angles C4'-P-C4' energy: -12.758 flat angles P-C4'-P energy: -10.019 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: 7, replica: 3 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -139.346038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.346038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.278998 (E_RNA) where: Base-Base interactions energy: -78.796 where: short stacking energy: -36.590 Base-Backbone interact. energy: -0.033 local terms energy: -61.449569 where: bonds (distance) C4'-P energy: -15.778 bonds (distance) P-C4' energy: -13.838 flat angles C4'-P-C4' energy: -15.116 flat angles P-C4'-P energy: -8.907 tors. eta vs tors. theta energy: -7.810 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -125.608707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.608707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.856064 (E_RNA) where: Base-Base interactions energy: -77.197 where: short stacking energy: -32.356 Base-Backbone interact. energy: -0.580 local terms energy: -48.079083 where: bonds (distance) C4'-P energy: -14.461 bonds (distance) P-C4' energy: -11.692 flat angles C4'-P-C4' energy: -14.648 flat angles P-C4'-P energy: -3.240 tors. eta vs tors. theta energy: -4.037 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: 9, replica: 1 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -104.066389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.066389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.824573 (E_RNA) where: Base-Base interactions energy: -57.745 where: short stacking energy: -29.845 Base-Backbone interact. energy: -0.289 local terms energy: -46.790760 where: bonds (distance) C4'-P energy: -12.892 bonds (distance) P-C4' energy: -15.029 flat angles C4'-P-C4' energy: -7.105 flat angles P-C4'-P energy: -9.117 tors. eta vs tors. theta energy: -2.648 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -123.990214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.990214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.020063 (E_RNA) where: Base-Base interactions energy: -73.770 where: short stacking energy: -34.544 Base-Backbone interact. energy: 0.441 local terms energy: -50.690974 where: bonds (distance) C4'-P energy: -11.298 bonds (distance) P-C4' energy: -10.838 flat angles C4'-P-C4' energy: -17.775 flat angles P-C4'-P energy: -9.686 tors. eta vs tors. theta energy: -1.094 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: 1, replica: 2 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -232.894423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.894423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.224308 (E_RNA) where: Base-Base interactions energy: -159.386 where: short stacking energy: -62.791 Base-Backbone interact. energy: -0.230 local terms energy: -74.608477 where: bonds (distance) C4'-P energy: -15.036 bonds (distance) P-C4' energy: -17.572 flat angles C4'-P-C4' energy: -15.356 flat angles P-C4'-P energy: -12.136 tors. eta vs tors. theta energy: -14.508 Dist. restrs. and SS energy: 1.330 (S_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: 221 Temperature: 0.950000 Total energy: -231.811686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.811686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.282169 (E_RNA) where: Base-Base interactions energy: -162.631 where: short stacking energy: -71.697 Base-Backbone interact. energy: 0.199 local terms energy: -70.850338 where: bonds (distance) C4'-P energy: -14.908 bonds (distance) P-C4' energy: -15.219 flat angles C4'-P-C4' energy: -16.139 flat angles P-C4'-P energy: -7.872 tors. eta vs tors. theta energy: -16.711 Dist. restrs. and SS energy: 1.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -175.348979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.348979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.367921 (E_RNA) where: Base-Base interactions energy: -106.274 where: short stacking energy: -45.256 Base-Backbone interact. energy: -0.217 local terms energy: -68.876301 where: bonds (distance) C4'-P energy: -17.276 bonds (distance) P-C4' energy: -16.779 flat angles C4'-P-C4' energy: -16.221 flat angles P-C4'-P energy: -10.909 tors. eta vs tors. theta energy: -7.691 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: 9 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -166.604728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.604728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.605986 (E_RNA) where: Base-Base interactions energy: -97.264 where: short stacking energy: -44.948 Base-Backbone interact. energy: -0.108 local terms energy: -69.234137 where: bonds (distance) C4'-P energy: -16.267 bonds (distance) P-C4' energy: -14.042 flat angles C4'-P-C4' energy: -17.082 flat angles P-C4'-P energy: -11.886 tors. eta vs tors. theta energy: -9.957 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: 5 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -147.129173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.129173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.190726 (E_RNA) where: Base-Base interactions energy: -84.111 where: short stacking energy: -46.125 Base-Backbone interact. energy: -0.148 local terms energy: -62.931371 where: bonds (distance) C4'-P energy: -18.378 bonds (distance) P-C4' energy: -15.784 flat angles C4'-P-C4' energy: -17.744 flat angles P-C4'-P energy: -4.543 tors. eta vs tors. theta energy: -6.482 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -171.119274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.119274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.902828 (E_RNA) where: Base-Base interactions energy: -114.424 where: short stacking energy: -61.361 Base-Backbone interact. energy: -0.700 local terms energy: -57.778273 where: bonds (distance) C4'-P energy: -11.790 bonds (distance) P-C4' energy: -10.085 flat angles C4'-P-C4' energy: -17.250 flat angles P-C4'-P energy: -4.815 tors. eta vs tors. theta energy: -13.839 Dist. restrs. and SS energy: 1.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -136.714187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.714187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.733788 (E_RNA) where: Base-Base interactions energy: -77.742 where: short stacking energy: -38.507 Base-Backbone interact. energy: -1.223 local terms energy: -57.768459 where: bonds (distance) C4'-P energy: -15.148 bonds (distance) P-C4' energy: -16.783 flat angles C4'-P-C4' energy: -11.590 flat angles P-C4'-P energy: -8.329 tors. eta vs tors. theta energy: -5.919 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: 8 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -150.760668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.760668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.803361 (E_RNA) where: Base-Base interactions energy: -96.332 where: short stacking energy: -37.132 Base-Backbone interact. energy: -0.290 local terms energy: -54.181837 where: bonds (distance) C4'-P energy: -8.055 bonds (distance) P-C4' energy: -16.776 flat angles C4'-P-C4' energy: -15.139 flat angles P-C4'-P energy: -5.592 tors. eta vs tors. theta energy: -8.620 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: 221 Temperature: 1.300000 Total energy: -127.653144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.653144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.653144 (E_RNA) where: Base-Base interactions energy: -78.138 where: short stacking energy: -43.091 Base-Backbone interact. energy: -1.442 local terms energy: -48.073023 where: bonds (distance) C4'-P energy: -12.680 bonds (distance) P-C4' energy: -16.620 flat angles C4'-P-C4' energy: -7.022 flat angles P-C4'-P energy: -5.342 tors. eta vs tors. theta energy: -6.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -126.694160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.694160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.697695 (E_RNA) where: Base-Base interactions energy: -81.901 where: short stacking energy: -39.875 Base-Backbone interact. energy: -0.533 local terms energy: -44.263990 where: bonds (distance) C4'-P energy: -13.692 bonds (distance) P-C4' energy: -15.251 flat angles C4'-P-C4' energy: -7.802 flat angles P-C4'-P energy: -3.507 tors. eta vs tors. theta energy: -4.012 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -237.643518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.643518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.022880 (E_RNA) where: Base-Base interactions energy: -165.696 where: short stacking energy: -60.388 Base-Backbone interact. energy: -0.298 local terms energy: -73.028899 where: bonds (distance) C4'-P energy: -15.190 bonds (distance) P-C4' energy: -17.499 flat angles C4'-P-C4' energy: -15.016 flat angles P-C4'-P energy: -9.874 tors. eta vs tors. theta energy: -15.450 Dist. restrs. and SS energy: 1.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -233.727485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.727485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.590511 (E_RNA) where: Base-Base interactions energy: -162.667 where: short stacking energy: -58.111 Base-Backbone interact. energy: 0.181 local terms energy: -73.104499 where: bonds (distance) C4'-P energy: -15.459 bonds (distance) P-C4' energy: -15.931 flat angles C4'-P-C4' energy: -15.546 flat angles P-C4'-P energy: -11.237 tors. eta vs tors. theta energy: -14.931 Dist. restrs. and SS energy: 1.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -163.947981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.947981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.976976 (E_RNA) where: Base-Base interactions energy: -94.833 where: short stacking energy: -51.615 Base-Backbone interact. energy: -0.212 local terms energy: -68.931402 where: bonds (distance) C4'-P energy: -15.375 bonds (distance) P-C4' energy: -18.446 flat angles C4'-P-C4' energy: -15.458 flat angles P-C4'-P energy: -8.414 tors. eta vs tors. theta energy: -11.238 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -160.454005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.454005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.454005 (E_RNA) where: Base-Base interactions energy: -98.216 where: short stacking energy: -47.701 Base-Backbone interact. energy: -1.337 local terms energy: -60.900583 where: bonds (distance) C4'-P energy: -16.712 bonds (distance) P-C4' energy: -16.166 flat angles C4'-P-C4' energy: -13.083 flat angles P-C4'-P energy: -8.402 tors. eta vs tors. theta energy: -6.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -174.703040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.703040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.333453 (E_RNA) where: Base-Base interactions energy: -113.912 where: short stacking energy: -53.088 Base-Backbone interact. energy: 0.648 local terms energy: -63.069666 where: bonds (distance) C4'-P energy: -14.425 bonds (distance) P-C4' energy: -15.206 flat angles C4'-P-C4' energy: -12.318 flat angles P-C4'-P energy: -11.246 tors. eta vs tors. theta energy: -9.874 Dist. restrs. and SS energy: 1.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -156.919217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.919217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.051370 (E_RNA) where: Base-Base interactions energy: -96.746 where: short stacking energy: -47.484 Base-Backbone interact. energy: -0.310 local terms energy: -60.995160 where: bonds (distance) C4'-P energy: -13.177 bonds (distance) P-C4' energy: -13.482 flat angles C4'-P-C4' energy: -13.411 flat angles P-C4'-P energy: -10.223 tors. eta vs tors. theta energy: -10.702 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -159.083516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.083516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.147752 (E_RNA) where: Base-Base interactions energy: -91.940 where: short stacking energy: -43.551 Base-Backbone interact. energy: -0.241 local terms energy: -66.966849 where: bonds (distance) C4'-P energy: -15.555 bonds (distance) P-C4' energy: -13.934 flat angles C4'-P-C4' energy: -14.338 flat angles P-C4'-P energy: -8.638 tors. eta vs tors. theta energy: -14.503 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: 8, replica: 3 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -155.045441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.045441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.045441 (E_RNA) where: Base-Base interactions energy: -95.175 where: short stacking energy: -42.686 Base-Backbone interact. energy: -0.044 local terms energy: -59.827055 where: bonds (distance) C4'-P energy: -14.682 bonds (distance) P-C4' energy: -18.447 flat angles C4'-P-C4' energy: -12.410 flat angles P-C4'-P energy: -7.265 tors. eta vs tors. theta energy: -7.022 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: 9, replica: 6 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -128.264371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.264371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.264371 (E_RNA) where: Base-Base interactions energy: -73.376 where: short stacking energy: -37.584 Base-Backbone interact. energy: 1.337 local terms energy: -56.225243 where: bonds (distance) C4'-P energy: -13.223 bonds (distance) P-C4' energy: -13.939 flat angles C4'-P-C4' energy: -14.286 flat angles P-C4'-P energy: -7.783 tors. eta vs tors. theta energy: -6.994 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: 10, replica: 1 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -121.348605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.348605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.425718 (E_RNA) where: Base-Base interactions energy: -73.533 where: short stacking energy: -33.493 Base-Backbone interact. energy: -0.490 local terms energy: -47.403231 where: bonds (distance) C4'-P energy: -12.200 bonds (distance) P-C4' energy: -14.980 flat angles C4'-P-C4' energy: -13.696 flat angles P-C4'-P energy: -4.598 tors. eta vs tors. theta energy: -1.929 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: 10 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -239.411831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.411831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.097410 (E_RNA) where: Base-Base interactions energy: -169.931 where: short stacking energy: -62.573 Base-Backbone interact. energy: -0.414 local terms energy: -70.752096 where: bonds (distance) C4'-P energy: -13.529 bonds (distance) P-C4' energy: -14.834 flat angles C4'-P-C4' energy: -15.927 flat angles P-C4'-P energy: -11.438 tors. eta vs tors. theta energy: -15.024 Dist. restrs. and SS energy: 1.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -237.449964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.449964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.038318 (E_RNA) where: Base-Base interactions energy: -160.637 where: short stacking energy: -63.649 Base-Backbone interact. energy: -0.246 local terms energy: -78.155308 where: bonds (distance) C4'-P energy: -17.783 bonds (distance) P-C4' energy: -16.402 flat angles C4'-P-C4' energy: -17.032 flat angles P-C4'-P energy: -11.241 tors. eta vs tors. theta energy: -15.698 Dist. restrs. and SS energy: 1.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -187.916298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.916298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.916298 (E_RNA) where: Base-Base interactions energy: -122.257 where: short stacking energy: -49.593 Base-Backbone interact. energy: -0.074 local terms energy: -65.585364 where: bonds (distance) C4'-P energy: -15.285 bonds (distance) P-C4' energy: -13.893 flat angles C4'-P-C4' energy: -13.580 flat angles P-C4'-P energy: -9.798 tors. eta vs tors. theta energy: -13.030 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: 4, replica: 7 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -199.837756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.837756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.120358 (E_RNA) where: Base-Base interactions energy: -138.616 where: short stacking energy: -50.967 Base-Backbone interact. energy: -0.198 local terms energy: -61.306044 where: bonds (distance) C4'-P energy: -12.620 bonds (distance) P-C4' energy: -9.469 flat angles C4'-P-C4' energy: -15.494 flat angles P-C4'-P energy: -9.288 tors. eta vs tors. theta energy: -14.435 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -160.255426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.255426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.255426 (E_RNA) where: Base-Base interactions energy: -109.671 where: short stacking energy: -41.826 Base-Backbone interact. energy: -0.482 local terms energy: -50.102030 where: bonds (distance) C4'-P energy: -12.127 bonds (distance) P-C4' energy: -16.456 flat angles C4'-P-C4' energy: -10.023 flat angles P-C4'-P energy: -8.294 tors. eta vs tors. theta energy: -3.202 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: 6, replica: 5 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -167.678053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.678053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.685792 (E_RNA) where: Base-Base interactions energy: -102.466 where: short stacking energy: -53.030 Base-Backbone interact. energy: -0.186 local terms energy: -65.033491 where: bonds (distance) C4'-P energy: -17.062 bonds (distance) P-C4' energy: -11.993 flat angles C4'-P-C4' energy: -14.611 flat angles P-C4'-P energy: -8.652 tors. eta vs tors. theta energy: -12.716 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: 8 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -148.135465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.135465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.317118 (E_RNA) where: Base-Base interactions energy: -87.458 where: short stacking energy: -38.490 Base-Backbone interact. energy: -0.170 local terms energy: -60.689717 where: bonds (distance) C4'-P energy: -14.897 bonds (distance) P-C4' energy: -12.167 flat angles C4'-P-C4' energy: -14.639 flat angles P-C4'-P energy: -9.630 tors. eta vs tors. theta energy: -9.356 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: 3 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -144.479222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.479222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.715176 (E_RNA) where: Base-Base interactions energy: -83.142 where: short stacking energy: -46.297 Base-Backbone interact. energy: -0.126 local terms energy: -62.447353 where: bonds (distance) C4'-P energy: -10.439 bonds (distance) P-C4' energy: -14.772 flat angles C4'-P-C4' energy: -13.454 flat angles P-C4'-P energy: -14.240 tors. eta vs tors. theta energy: -9.543 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -119.036224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.036224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.963283 (E_RNA) where: Base-Base interactions energy: -72.760 where: short stacking energy: -38.932 Base-Backbone interact. energy: -0.325 local terms energy: -48.877725 where: bonds (distance) C4'-P energy: -8.903 bonds (distance) P-C4' energy: -14.776 flat angles C4'-P-C4' energy: -11.741 flat angles P-C4'-P energy: -7.991 tors. eta vs tors. theta energy: -5.467 Dist. restrs. and SS energy: 2.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -113.363074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.363074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.459281 (E_RNA) where: Base-Base interactions energy: -55.818 where: short stacking energy: -25.315 Base-Backbone interact. energy: -0.538 local terms energy: -57.103144 where: bonds (distance) C4'-P energy: -13.514 bonds (distance) P-C4' energy: -16.224 flat angles C4'-P-C4' energy: -12.637 flat angles P-C4'-P energy: -12.836 tors. eta vs tors. theta energy: -1.892 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: 224 Temperature: 0.900000 Total energy: -239.800790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.800790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.658365 (E_RNA) where: Base-Base interactions energy: -167.003 where: short stacking energy: -66.401 Base-Backbone interact. energy: -0.248 local terms energy: -74.407398 where: bonds (distance) C4'-P energy: -16.913 bonds (distance) P-C4' energy: -12.671 flat angles C4'-P-C4' energy: -18.671 flat angles P-C4'-P energy: -11.431 tors. eta vs tors. theta energy: -14.722 Dist. restrs. and SS energy: 1.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -227.342809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.342809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.193523 (E_RNA) where: Base-Base interactions energy: -157.652 where: short stacking energy: -60.987 Base-Backbone interact. energy: -0.303 local terms energy: -71.238404 where: bonds (distance) C4'-P energy: -16.515 bonds (distance) P-C4' energy: -18.379 flat angles C4'-P-C4' energy: -12.694 flat angles P-C4'-P energy: -10.659 tors. eta vs tors. theta energy: -12.992 Dist. restrs. and SS energy: 1.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -211.572130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.572130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.572130 (E_RNA) where: Base-Base interactions energy: -142.279 where: short stacking energy: -51.968 Base-Backbone interact. energy: -0.515 local terms energy: -68.778578 where: bonds (distance) C4'-P energy: -14.872 bonds (distance) P-C4' energy: -15.733 flat angles C4'-P-C4' energy: -14.624 flat angles P-C4'-P energy: -9.814 tors. eta vs tors. theta energy: -13.735 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: 9 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -195.092155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.092155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.102118 (E_RNA) where: Base-Base interactions energy: -122.664 where: short stacking energy: -57.615 Base-Backbone interact. energy: -1.006 local terms energy: -71.432193 where: bonds (distance) C4'-P energy: -13.879 bonds (distance) P-C4' energy: -16.001 flat angles C4'-P-C4' energy: -16.735 flat angles P-C4'-P energy: -9.085 tors. eta vs tors. theta energy: -15.732 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -159.972304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.972304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.888476 (E_RNA) where: Base-Base interactions energy: -89.221 where: short stacking energy: -48.558 Base-Backbone interact. energy: -0.400 local terms energy: -71.267847 where: bonds (distance) C4'-P energy: -15.828 bonds (distance) P-C4' energy: -16.407 flat angles C4'-P-C4' energy: -16.587 flat angles P-C4'-P energy: -11.884 tors. eta vs tors. theta energy: -10.562 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -146.108370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.108370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.108370 (E_RNA) where: Base-Base interactions energy: -86.931 where: short stacking energy: -39.656 Base-Backbone interact. energy: -0.091 local terms energy: -59.086622 where: bonds (distance) C4'-P energy: -10.603 bonds (distance) P-C4' energy: -19.997 flat angles C4'-P-C4' energy: -12.338 flat angles P-C4'-P energy: -6.580 tors. eta vs tors. theta energy: -9.568 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: 7, replica: 3 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -146.472399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.472399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.729589 (E_RNA) where: Base-Base interactions energy: -91.927 where: short stacking energy: -30.444 Base-Backbone interact. energy: -1.099 local terms energy: -53.702763 where: bonds (distance) C4'-P energy: -15.474 bonds (distance) P-C4' energy: -18.587 flat angles C4'-P-C4' energy: -13.885 flat angles P-C4'-P energy: -5.689 tors. eta vs tors. theta energy: -0.068 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -139.479526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.479526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.648067 (E_RNA) where: Base-Base interactions energy: -87.345 where: short stacking energy: -45.444 Base-Backbone interact. energy: 0.434 local terms energy: -52.737018 where: bonds (distance) C4'-P energy: -11.924 bonds (distance) P-C4' energy: -11.316 flat angles C4'-P-C4' energy: -10.073 flat angles P-C4'-P energy: -8.150 tors. eta vs tors. theta energy: -11.274 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: 9, replica: 1 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -148.360467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.360467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.407019 (E_RNA) where: Base-Base interactions energy: -93.745 where: short stacking energy: -46.719 Base-Backbone interact. energy: -0.153 local terms energy: -54.508146 where: bonds (distance) C4'-P energy: -11.630 bonds (distance) P-C4' energy: -15.737 flat angles C4'-P-C4' energy: -15.716 flat angles P-C4'-P energy: -2.527 tors. eta vs tors. theta energy: -8.897 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -119.838349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.838349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.918790 (E_RNA) where: Base-Base interactions energy: -78.086 where: short stacking energy: -43.393 Base-Backbone interact. energy: -0.421 local terms energy: -41.412106 where: bonds (distance) C4'-P energy: -5.096 bonds (distance) P-C4' energy: -9.261 flat angles C4'-P-C4' energy: -10.233 flat angles P-C4'-P energy: -5.667 tors. eta vs tors. theta energy: -11.156 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: 225 Temperature: 0.900000 Total energy: -240.014567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.014567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.061005 (E_RNA) where: Base-Base interactions energy: -168.300 where: short stacking energy: -59.806 Base-Backbone interact. energy: -0.239 local terms energy: -73.521866 where: bonds (distance) C4'-P energy: -15.626 bonds (distance) P-C4' energy: -16.477 flat angles C4'-P-C4' energy: -17.243 flat angles P-C4'-P energy: -9.852 tors. eta vs tors. theta energy: -14.324 Dist. restrs. and SS energy: 2.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -232.031198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.031198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.847695 (E_RNA) where: Base-Base interactions energy: -164.490 where: short stacking energy: -65.488 Base-Backbone interact. energy: 1.994 local terms energy: -71.351636 where: bonds (distance) C4'-P energy: -16.975 bonds (distance) P-C4' energy: -12.200 flat angles C4'-P-C4' energy: -18.220 flat angles P-C4'-P energy: -9.179 tors. eta vs tors. theta energy: -14.778 Dist. restrs. and SS energy: 1.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -197.903251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.903251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.903251 (E_RNA) where: Base-Base interactions energy: -136.736 where: short stacking energy: -63.079 Base-Backbone interact. energy: -0.102 local terms energy: -61.065410 where: bonds (distance) C4'-P energy: -14.275 bonds (distance) P-C4' energy: -11.430 flat angles C4'-P-C4' energy: -15.815 flat angles P-C4'-P energy: -6.100 tors. eta vs tors. theta energy: -13.446 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: 4, replica: 9 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -196.552378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.552378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.766611 (E_RNA) where: Base-Base interactions energy: -133.448 where: short stacking energy: -58.601 Base-Backbone interact. energy: -0.029 local terms energy: -63.289352 where: bonds (distance) C4'-P energy: -16.830 bonds (distance) P-C4' energy: -11.372 flat angles C4'-P-C4' energy: -14.645 flat angles P-C4'-P energy: -7.459 tors. eta vs tors. theta energy: -12.984 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -162.064212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.064212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.095189 (E_RNA) where: Base-Base interactions energy: -101.879 where: short stacking energy: -47.567 Base-Backbone interact. energy: -0.498 local terms energy: -59.717695 where: bonds (distance) C4'-P energy: -13.976 bonds (distance) P-C4' energy: -15.164 flat angles C4'-P-C4' energy: -16.377 flat angles P-C4'-P energy: -9.479 tors. eta vs tors. theta energy: -4.722 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -150.493403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.493403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.615451 (E_RNA) where: Base-Base interactions energy: -93.929 where: short stacking energy: -40.365 Base-Backbone interact. energy: -0.597 local terms energy: -56.089581 where: bonds (distance) C4'-P energy: -15.231 bonds (distance) P-C4' energy: -16.843 flat angles C4'-P-C4' energy: -12.327 flat angles P-C4'-P energy: -6.480 tors. eta vs tors. theta energy: -5.209 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: 7, replica: 4 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -127.208086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.208086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.208086 (E_RNA) where: Base-Base interactions energy: -72.407 where: short stacking energy: -45.988 Base-Backbone interact. energy: -0.764 local terms energy: -54.037629 where: bonds (distance) C4'-P energy: -13.075 bonds (distance) P-C4' energy: -10.631 flat angles C4'-P-C4' energy: -16.459 flat angles P-C4'-P energy: -4.780 tors. eta vs tors. theta energy: -9.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -147.998285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.998285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.998285 (E_RNA) where: Base-Base interactions energy: -91.584 where: short stacking energy: -45.578 Base-Backbone interact. energy: -0.334 local terms energy: -56.079699 where: bonds (distance) C4'-P energy: -14.693 bonds (distance) P-C4' energy: -13.108 flat angles C4'-P-C4' energy: -7.047 flat angles P-C4'-P energy: -7.810 tors. eta vs tors. theta energy: -13.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -138.173773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.173773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.761268 (E_RNA) where: Base-Base interactions energy: -77.034 where: short stacking energy: -29.194 Base-Backbone interact. energy: -0.116 local terms energy: -61.610865 where: bonds (distance) C4'-P energy: -12.854 bonds (distance) P-C4' energy: -17.566 flat angles C4'-P-C4' energy: -15.689 flat angles P-C4'-P energy: -9.122 tors. eta vs tors. theta energy: -6.380 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -139.914145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.914145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.404538 (E_RNA) where: Base-Base interactions energy: -83.639 where: short stacking energy: -43.451 Base-Backbone interact. energy: 0.446 local terms energy: -58.211712 where: bonds (distance) C4'-P energy: -12.858 bonds (distance) P-C4' energy: -10.110 flat angles C4'-P-C4' energy: -15.632 flat angles P-C4'-P energy: -10.389 tors. eta vs tors. theta energy: -9.222 Dist. restrs. and SS energy: 1.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -244.960910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.960910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.471084 (E_RNA) where: Base-Base interactions energy: -169.371 where: short stacking energy: -66.592 Base-Backbone interact. energy: -0.318 local terms energy: -76.781887 where: bonds (distance) C4'-P energy: -16.452 bonds (distance) P-C4' energy: -15.828 flat angles C4'-P-C4' energy: -15.927 flat angles P-C4'-P energy: -10.153 tors. eta vs tors. theta energy: -18.422 Dist. restrs. and SS energy: 1.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -227.800489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.800489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.737896 (E_RNA) where: Base-Base interactions energy: -156.123 where: short stacking energy: -65.766 Base-Backbone interact. energy: 0.543 local terms energy: -73.158345 where: bonds (distance) C4'-P energy: -12.958 bonds (distance) P-C4' energy: -16.319 flat angles C4'-P-C4' energy: -16.865 flat angles P-C4'-P energy: -12.833 tors. eta vs tors. theta energy: -14.184 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -203.672238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.672238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.657237 (E_RNA) where: Base-Base interactions energy: -139.238 where: short stacking energy: -56.096 Base-Backbone interact. energy: -0.190 local terms energy: -65.229080 where: bonds (distance) C4'-P energy: -14.771 bonds (distance) P-C4' energy: -12.953 flat angles C4'-P-C4' energy: -11.055 flat angles P-C4'-P energy: -9.156 tors. eta vs tors. theta energy: -17.294 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -194.777176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.777176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.245440 (E_RNA) where: Base-Base interactions energy: -122.163 where: short stacking energy: -64.894 Base-Backbone interact. energy: -0.624 local terms energy: -73.458603 where: bonds (distance) C4'-P energy: -12.731 bonds (distance) P-C4' energy: -17.064 flat angles C4'-P-C4' energy: -14.206 flat angles P-C4'-P energy: -9.972 tors. eta vs tors. theta energy: -19.486 Dist. restrs. and SS energy: 1.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -164.311929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.311929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.311929 (E_RNA) where: Base-Base interactions energy: -99.707 where: short stacking energy: -47.389 Base-Backbone interact. energy: -0.282 local terms energy: -64.322950 where: bonds (distance) C4'-P energy: -16.100 bonds (distance) P-C4' energy: -15.374 flat angles C4'-P-C4' energy: -18.301 flat angles P-C4'-P energy: -5.037 tors. eta vs tors. theta energy: -9.510 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -158.066808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.066808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.143852 (E_RNA) where: Base-Base interactions energy: -95.333 where: short stacking energy: -45.791 Base-Backbone interact. energy: -0.026 local terms energy: -62.785117 where: bonds (distance) C4'-P energy: -14.614 bonds (distance) P-C4' energy: -16.800 flat angles C4'-P-C4' energy: -10.444 flat angles P-C4'-P energy: -6.799 tors. eta vs tors. theta energy: -14.129 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: 8 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -149.873980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.873980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.042033 (E_RNA) where: Base-Base interactions energy: -86.320 where: short stacking energy: -41.838 Base-Backbone interact. energy: -0.391 local terms energy: -63.330877 where: bonds (distance) C4'-P energy: -12.064 bonds (distance) P-C4' energy: -16.586 flat angles C4'-P-C4' energy: -17.740 flat angles P-C4'-P energy: -7.231 tors. eta vs tors. theta energy: -9.710 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -137.317956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.317956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.796011 (E_RNA) where: Base-Base interactions energy: -84.497 where: short stacking energy: -31.830 Base-Backbone interact. energy: -0.220 local terms energy: -56.078916 where: bonds (distance) C4'-P energy: -17.429 bonds (distance) P-C4' energy: -16.422 flat angles C4'-P-C4' energy: -15.016 flat angles P-C4'-P energy: -4.783 tors. eta vs tors. theta energy: -2.429 Dist. restrs. and SS energy: 3.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -147.524040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.524040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.581237 (E_RNA) where: Base-Base interactions energy: -90.596 where: short stacking energy: -38.016 Base-Backbone interact. energy: -0.189 local terms energy: -56.796028 where: bonds (distance) C4'-P energy: -11.311 bonds (distance) P-C4' energy: -11.545 flat angles C4'-P-C4' energy: -17.958 flat angles P-C4'-P energy: -8.996 tors. eta vs tors. theta energy: -6.986 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: 1 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -110.412339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.412339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.431412 (E_RNA) where: Base-Base interactions energy: -64.352 where: short stacking energy: -24.365 Base-Backbone interact. energy: -1.375 local terms energy: -44.704767 where: bonds (distance) C4'-P energy: -9.464 bonds (distance) P-C4' energy: -14.952 flat angles C4'-P-C4' energy: -11.511 flat angles P-C4'-P energy: -4.278 tors. eta vs tors. theta energy: -4.499 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: 227 Temperature: 0.900000 Total energy: -237.327888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.327888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.496692 (E_RNA) where: Base-Base interactions energy: -164.953 where: short stacking energy: -63.258 Base-Backbone interact. energy: -0.247 local terms energy: -74.297474 where: bonds (distance) C4'-P energy: -16.123 bonds (distance) P-C4' energy: -17.911 flat angles C4'-P-C4' energy: -12.977 flat angles P-C4'-P energy: -11.329 tors. eta vs tors. theta energy: -15.958 Dist. restrs. and SS energy: 2.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -232.270311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.270311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.837287 (E_RNA) where: Base-Base interactions energy: -160.131 where: short stacking energy: -63.712 Base-Backbone interact. energy: -0.174 local terms energy: -73.532163 where: bonds (distance) C4'-P energy: -16.603 bonds (distance) P-C4' energy: -13.950 flat angles C4'-P-C4' energy: -16.326 flat angles P-C4'-P energy: -9.792 tors. eta vs tors. theta energy: -16.862 Dist. restrs. and SS energy: 1.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -202.233474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.233474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.251488 (E_RNA) where: Base-Base interactions energy: -131.118 where: short stacking energy: -55.903 Base-Backbone interact. energy: -0.412 local terms energy: -70.722027 where: bonds (distance) C4'-P energy: -16.353 bonds (distance) P-C4' energy: -15.298 flat angles C4'-P-C4' energy: -14.439 flat angles P-C4'-P energy: -10.474 tors. eta vs tors. theta energy: -14.158 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: 9 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -200.040612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.040612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.241422 (E_RNA) where: Base-Base interactions energy: -125.067 where: short stacking energy: -62.003 Base-Backbone interact. energy: -0.026 local terms energy: -76.148617 where: bonds (distance) C4'-P energy: -13.471 bonds (distance) P-C4' energy: -16.262 flat angles C4'-P-C4' energy: -18.538 flat angles P-C4'-P energy: -8.349 tors. eta vs tors. theta energy: -19.529 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -174.407247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.407247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.446886 (E_RNA) where: Base-Base interactions energy: -101.022 where: short stacking energy: -48.978 Base-Backbone interact. energy: -0.391 local terms energy: -73.033711 where: bonds (distance) C4'-P energy: -18.138 bonds (distance) P-C4' energy: -16.403 flat angles C4'-P-C4' energy: -17.125 flat angles P-C4'-P energy: -9.472 tors. eta vs tors. theta energy: -11.895 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: 5 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -152.899083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.899083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.899083 (E_RNA) where: Base-Base interactions energy: -87.543 where: short stacking energy: -46.895 Base-Backbone interact. energy: -0.384 local terms energy: -64.972278 where: bonds (distance) C4'-P energy: -15.848 bonds (distance) P-C4' energy: -15.797 flat angles C4'-P-C4' energy: -15.335 flat angles P-C4'-P energy: -5.282 tors. eta vs tors. theta energy: -12.710 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: 7, replica: 8 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -148.468744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.468744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.468744 (E_RNA) where: Base-Base interactions energy: -93.271 where: short stacking energy: -41.180 Base-Backbone interact. energy: -0.109 local terms energy: -55.088895 where: bonds (distance) C4'-P energy: -12.350 bonds (distance) P-C4' energy: -8.839 flat angles C4'-P-C4' energy: -17.280 flat angles P-C4'-P energy: -10.347 tors. eta vs tors. theta energy: -6.271 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: 8, replica: 6 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -153.145517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.145517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.291585 (E_RNA) where: Base-Base interactions energy: -97.176 where: short stacking energy: -38.660 Base-Backbone interact. energy: 0.382 local terms energy: -56.497408 where: bonds (distance) C4'-P energy: -11.067 bonds (distance) P-C4' energy: -14.560 flat angles C4'-P-C4' energy: -13.501 flat angles P-C4'-P energy: -9.119 tors. eta vs tors. theta energy: -8.250 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: 4 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -144.191097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.191097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.408120 (E_RNA) where: Base-Base interactions energy: -79.672 where: short stacking energy: -32.836 Base-Backbone interact. energy: -1.120 local terms energy: -64.616109 where: bonds (distance) C4'-P energy: -15.861 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -14.112 flat angles P-C4'-P energy: -13.309 tors. eta vs tors. theta energy: -3.377 Dist. restrs. and SS energy: 1.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -114.499533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.499533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.592280 (E_RNA) where: Base-Base interactions energy: -63.141 where: short stacking energy: -28.231 Base-Backbone interact. energy: -0.361 local terms energy: -51.089759 where: bonds (distance) C4'-P energy: -10.543 bonds (distance) P-C4' energy: -17.812 flat angles C4'-P-C4' energy: -13.656 flat angles P-C4'-P energy: -3.624 tors. eta vs tors. theta energy: -5.454 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: 10 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -233.466142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.466142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.476237 (E_RNA) where: Base-Base interactions energy: -166.739 where: short stacking energy: -65.055 Base-Backbone interact. energy: -0.119 local terms energy: -67.618545 where: bonds (distance) C4'-P energy: -8.630 bonds (distance) P-C4' energy: -14.911 flat angles C4'-P-C4' energy: -18.684 flat angles P-C4'-P energy: -10.231 tors. eta vs tors. theta energy: -15.162 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -238.387477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.387477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.935849 (E_RNA) where: Base-Base interactions energy: -164.696 where: short stacking energy: -64.297 Base-Backbone interact. energy: -0.193 local terms energy: -75.046227 where: bonds (distance) C4'-P energy: -15.997 bonds (distance) P-C4' energy: -17.009 flat angles C4'-P-C4' energy: -15.800 flat angles P-C4'-P energy: -11.103 tors. eta vs tors. theta energy: -15.137 Dist. restrs. and SS energy: 1.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -202.443900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.443900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.473712 (E_RNA) where: Base-Base interactions energy: -133.946 where: short stacking energy: -62.698 Base-Backbone interact. energy: -0.731 local terms energy: -67.796747 where: bonds (distance) C4'-P energy: -9.493 bonds (distance) P-C4' energy: -15.150 flat angles C4'-P-C4' energy: -15.626 flat angles P-C4'-P energy: -9.501 tors. eta vs tors. theta energy: -18.027 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: 228 Temperature: 1.050000 Total energy: -192.249350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.249350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.564736 (E_RNA) where: Base-Base interactions energy: -123.083 where: short stacking energy: -65.892 Base-Backbone interact. energy: -0.021 local terms energy: -70.460575 where: bonds (distance) C4'-P energy: -13.887 bonds (distance) P-C4' energy: -13.824 flat angles C4'-P-C4' energy: -13.241 flat angles P-C4'-P energy: -11.425 tors. eta vs tors. theta energy: -18.085 Dist. restrs. and SS energy: 1.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -172.050309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.050309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.050309 (E_RNA) where: Base-Base interactions energy: -111.062 where: short stacking energy: -49.461 Base-Backbone interact. energy: -0.446 local terms energy: -60.541875 where: bonds (distance) C4'-P energy: -11.854 bonds (distance) P-C4' energy: -17.343 flat angles C4'-P-C4' energy: -12.560 flat angles P-C4'-P energy: -6.723 tors. eta vs tors. theta energy: -12.062 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: 6, replica: 3 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -180.871830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.871830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.181955 (E_RNA) where: Base-Base interactions energy: -106.940 where: short stacking energy: -56.184 Base-Backbone interact. energy: -0.050 local terms energy: -74.192166 where: bonds (distance) C4'-P energy: -12.192 bonds (distance) P-C4' energy: -14.620 flat angles C4'-P-C4' energy: -17.355 flat angles P-C4'-P energy: -11.838 tors. eta vs tors. theta energy: -18.188 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -166.666163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.666163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.883258 (E_RNA) where: Base-Base interactions energy: -101.893 where: short stacking energy: -47.188 Base-Backbone interact. energy: -0.016 local terms energy: -64.974094 where: bonds (distance) C4'-P energy: -9.422 bonds (distance) P-C4' energy: -14.561 flat angles C4'-P-C4' energy: -16.015 flat angles P-C4'-P energy: -10.790 tors. eta vs tors. theta energy: -14.186 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: 8, replica: 8 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -141.795025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.795025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.016978 (E_RNA) where: Base-Base interactions energy: -78.988 where: short stacking energy: -42.708 Base-Backbone interact. energy: -0.196 local terms energy: -62.832581 where: bonds (distance) C4'-P energy: -17.298 bonds (distance) P-C4' energy: -14.676 flat angles C4'-P-C4' energy: -14.691 flat angles P-C4'-P energy: -7.998 tors. eta vs tors. theta energy: -8.170 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -101.172536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.172536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.542082 (E_RNA) where: Base-Base interactions energy: -46.370 where: short stacking energy: -21.174 Base-Backbone interact. energy: -0.106 local terms energy: -55.065703 where: bonds (distance) C4'-P energy: -10.861 bonds (distance) P-C4' energy: -13.432 flat angles C4'-P-C4' energy: -14.609 flat angles P-C4'-P energy: -9.273 tors. eta vs tors. theta energy: -6.891 Dist. restrs. and SS energy: 0.370 (S_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: 228 Temperature: 1.350000 Total energy: -129.285144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.285144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.211189 (E_RNA) where: Base-Base interactions energy: -71.178 where: short stacking energy: -34.075 Base-Backbone interact. energy: -0.053 local terms energy: -58.980823 where: bonds (distance) C4'-P energy: -11.245 bonds (distance) P-C4' energy: -14.950 flat angles C4'-P-C4' energy: -16.986 flat angles P-C4'-P energy: -8.461 tors. eta vs tors. theta energy: -7.339 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -234.067178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.067178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.929268 (E_RNA) where: Base-Base interactions energy: -153.788 where: short stacking energy: -62.675 Base-Backbone interact. energy: -0.224 local terms energy: -81.917768 where: bonds (distance) C4'-P energy: -18.531 bonds (distance) P-C4' energy: -17.371 flat angles C4'-P-C4' energy: -19.640 flat angles P-C4'-P energy: -11.303 tors. eta vs tors. theta energy: -15.073 Dist. restrs. and SS energy: 1.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -230.012215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.012215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.337059 (E_RNA) where: Base-Base interactions energy: -156.050 where: short stacking energy: -61.879 Base-Backbone interact. energy: -0.279 local terms energy: -75.008441 where: bonds (distance) C4'-P energy: -18.310 bonds (distance) P-C4' energy: -16.367 flat angles C4'-P-C4' energy: -17.205 flat angles P-C4'-P energy: -7.381 tors. eta vs tors. theta energy: -15.746 Dist. restrs. and SS energy: 1.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -211.123682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.123682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.262428 (E_RNA) where: Base-Base interactions energy: -139.365 where: short stacking energy: -61.777 Base-Backbone interact. energy: -0.400 local terms energy: -71.497519 where: bonds (distance) C4'-P energy: -14.085 bonds (distance) P-C4' energy: -17.356 flat angles C4'-P-C4' energy: -15.432 flat angles P-C4'-P energy: -9.709 tors. eta vs tors. theta energy: -14.916 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -164.329011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.329011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.356646 (E_RNA) where: Base-Base interactions energy: -107.501 where: short stacking energy: -42.510 Base-Backbone interact. energy: -0.744 local terms energy: -58.112055 where: bonds (distance) C4'-P energy: -12.168 bonds (distance) P-C4' energy: -16.889 flat angles C4'-P-C4' energy: -14.910 flat angles P-C4'-P energy: -6.088 tors. eta vs tors. theta energy: -8.057 Dist. restrs. and SS energy: 2.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -175.063427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.063427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.864699 (E_RNA) where: Base-Base interactions energy: -112.097 where: short stacking energy: -45.880 Base-Backbone interact. energy: -0.179 local terms energy: -64.587904 where: bonds (distance) C4'-P energy: -11.986 bonds (distance) P-C4' energy: -16.342 flat angles C4'-P-C4' energy: -12.846 flat angles P-C4'-P energy: -13.984 tors. eta vs tors. theta energy: -9.429 Dist. restrs. and SS energy: 1.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -152.406365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.406365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.437024 (E_RNA) where: Base-Base interactions energy: -88.600 where: short stacking energy: -43.493 Base-Backbone interact. energy: -0.103 local terms energy: -63.734571 where: bonds (distance) C4'-P energy: -15.120 bonds (distance) P-C4' energy: -14.742 flat angles C4'-P-C4' energy: -14.605 flat angles P-C4'-P energy: -10.480 tors. eta vs tors. theta energy: -8.788 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: 6 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -159.053160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.053160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.053160 (E_RNA) where: Base-Base interactions energy: -107.093 where: short stacking energy: -50.298 Base-Backbone interact. energy: -0.146 local terms energy: -51.814060 where: bonds (distance) C4'-P energy: -7.958 bonds (distance) P-C4' energy: -12.324 flat angles C4'-P-C4' energy: -15.432 flat angles P-C4'-P energy: -9.056 tors. eta vs tors. theta energy: -7.045 Dist. restrs. and SS energy: -0.000 (S_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: -141.727843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.727843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.757795 (E_RNA) where: Base-Base interactions energy: -82.483 where: short stacking energy: -40.481 Base-Backbone interact. energy: -0.147 local terms energy: -59.128040 where: bonds (distance) C4'-P energy: -13.405 bonds (distance) P-C4' energy: -16.153 flat angles C4'-P-C4' energy: -13.087 flat angles P-C4'-P energy: -6.919 tors. eta vs tors. theta energy: -9.564 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: 1 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -107.494872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.494872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.107636 (E_RNA) where: Base-Base interactions energy: -58.134 where: short stacking energy: -29.873 Base-Backbone interact. energy: -0.114 local terms energy: -49.859978 where: bonds (distance) C4'-P energy: -11.456 bonds (distance) P-C4' energy: -16.803 flat angles C4'-P-C4' energy: -11.335 flat angles P-C4'-P energy: -5.150 tors. eta vs tors. theta energy: -5.117 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: 10, replica: 4 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -136.302509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.302509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.359204 (E_RNA) where: Base-Base interactions energy: -75.957 where: short stacking energy: -42.003 Base-Backbone interact. energy: -0.266 local terms energy: -60.136612 where: bonds (distance) C4'-P energy: -15.467 bonds (distance) P-C4' energy: -16.650 flat angles C4'-P-C4' energy: -13.214 flat angles P-C4'-P energy: -10.452 tors. eta vs tors. theta energy: -4.353 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -231.951571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.951571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.094840 (E_RNA) where: Base-Base interactions energy: -168.719 where: short stacking energy: -61.810 Base-Backbone interact. energy: -0.338 local terms energy: -64.037747 where: bonds (distance) C4'-P energy: -16.930 bonds (distance) P-C4' energy: -16.548 flat angles C4'-P-C4' energy: -10.394 flat angles P-C4'-P energy: -4.495 tors. eta vs tors. theta energy: -15.671 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -233.451755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.451755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.237162 (E_RNA) where: Base-Base interactions energy: -161.500 where: short stacking energy: -66.559 Base-Backbone interact. energy: -0.271 local terms energy: -72.466668 where: bonds (distance) C4'-P energy: -13.934 bonds (distance) P-C4' energy: -13.613 flat angles C4'-P-C4' energy: -17.582 flat angles P-C4'-P energy: -11.474 tors. eta vs tors. theta energy: -15.863 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -201.212609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.212609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.832497 (E_RNA) where: Base-Base interactions energy: -134.811 where: short stacking energy: -50.902 Base-Backbone interact. energy: -0.776 local terms energy: -66.244806 where: bonds (distance) C4'-P energy: -13.131 bonds (distance) P-C4' energy: -16.178 flat angles C4'-P-C4' energy: -15.455 flat angles P-C4'-P energy: -9.618 tors. eta vs tors. theta energy: -11.863 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -161.766081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.766081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.915981 (E_RNA) where: Base-Base interactions energy: -99.762 where: short stacking energy: -50.768 Base-Backbone interact. energy: -0.558 local terms energy: -61.595934 where: bonds (distance) C4'-P energy: -11.446 bonds (distance) P-C4' energy: -9.626 flat angles C4'-P-C4' energy: -14.414 flat angles P-C4'-P energy: -12.906 tors. eta vs tors. theta energy: -13.204 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: 230 Temperature: 1.100000 Total energy: -175.742834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.742834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.742834 (E_RNA) where: Base-Base interactions energy: -103.947 where: short stacking energy: -48.865 Base-Backbone interact. energy: -0.018 local terms energy: -71.778387 where: bonds (distance) C4'-P energy: -16.432 bonds (distance) P-C4' energy: -13.436 flat angles C4'-P-C4' energy: -14.766 flat angles P-C4'-P energy: -10.272 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: 6, replica: 3 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -144.144831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.144831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.509939 (E_RNA) where: Base-Base interactions energy: -85.994 where: short stacking energy: -44.521 Base-Backbone interact. energy: -0.083 local terms energy: -58.432594 where: bonds (distance) C4'-P energy: -12.495 bonds (distance) P-C4' energy: -15.349 flat angles C4'-P-C4' energy: -12.302 flat angles P-C4'-P energy: -6.710 tors. eta vs tors. theta energy: -11.577 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: 7, replica: 8 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -156.857922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.857922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.857922 (E_RNA) where: Base-Base interactions energy: -92.583 where: short stacking energy: -44.135 Base-Backbone interact. energy: -1.072 local terms energy: -63.203109 where: bonds (distance) C4'-P energy: -14.098 bonds (distance) P-C4' energy: -18.451 flat angles C4'-P-C4' energy: -15.476 flat angles P-C4'-P energy: -7.464 tors. eta vs tors. theta energy: -7.714 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: 8, replica: 6 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -139.795769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.795769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.885121 (E_RNA) where: Base-Base interactions energy: -84.169 where: short stacking energy: -43.239 Base-Backbone interact. energy: -0.668 local terms energy: -55.048140 where: bonds (distance) C4'-P energy: -11.174 bonds (distance) P-C4' energy: -11.912 flat angles C4'-P-C4' energy: -11.746 flat angles P-C4'-P energy: -11.753 tors. eta vs tors. theta energy: -8.463 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: 9, replica: 4 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -123.337151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.337151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.388737 (E_RNA) where: Base-Base interactions energy: -62.520 where: short stacking energy: -30.365 Base-Backbone interact. energy: -0.251 local terms energy: -60.617541 where: bonds (distance) C4'-P energy: -11.801 bonds (distance) P-C4' energy: -18.379 flat angles C4'-P-C4' energy: -14.868 flat angles P-C4'-P energy: -9.630 tors. eta vs tors. theta energy: -5.940 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: 230 Temperature: 1.350000 Total energy: -103.221861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.221861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.149819 (E_RNA) where: Base-Base interactions energy: -51.591 where: short stacking energy: -33.339 Base-Backbone interact. energy: -0.131 local terms energy: -52.427325 where: bonds (distance) C4'-P energy: -16.022 bonds (distance) P-C4' energy: -16.913 flat angles C4'-P-C4' energy: -6.618 flat angles P-C4'-P energy: -4.787 tors. eta vs tors. theta energy: -8.086 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -237.733954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.733954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.394976 (E_RNA) where: Base-Base interactions energy: -172.143 where: short stacking energy: -65.541 Base-Backbone interact. energy: -0.899 local terms energy: -66.352738 where: bonds (distance) C4'-P energy: -13.633 bonds (distance) P-C4' energy: -13.831 flat angles C4'-P-C4' energy: -15.238 flat angles P-C4'-P energy: -4.097 tors. eta vs tors. theta energy: -19.554 Dist. restrs. and SS energy: 1.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -217.832355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.832355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.093018 (E_RNA) where: Base-Base interactions energy: -152.377 where: short stacking energy: -57.492 Base-Backbone interact. energy: -0.383 local terms energy: -66.333018 where: bonds (distance) C4'-P energy: -11.227 bonds (distance) P-C4' energy: -15.668 flat angles C4'-P-C4' energy: -15.535 flat angles P-C4'-P energy: -13.079 tors. eta vs tors. theta energy: -10.825 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -198.870004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.870004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.870004 (E_RNA) where: Base-Base interactions energy: -133.693 where: short stacking energy: -51.887 Base-Backbone interact. energy: -0.176 local terms energy: -65.000886 where: bonds (distance) C4'-P energy: -13.986 bonds (distance) P-C4' energy: -18.365 flat angles C4'-P-C4' energy: -13.089 flat angles P-C4'-P energy: -8.964 tors. eta vs tors. theta energy: -10.597 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: 4, replica: 9 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -177.548444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.548444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.548444 (E_RNA) where: Base-Base interactions energy: -110.953 where: short stacking energy: -47.787 Base-Backbone interact. energy: -0.728 local terms energy: -65.867148 where: bonds (distance) C4'-P energy: -13.435 bonds (distance) P-C4' energy: -15.920 flat angles C4'-P-C4' energy: -13.020 flat angles P-C4'-P energy: -10.626 tors. eta vs tors. theta energy: -12.867 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: 5, replica: 5 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -147.061777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.061777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.128117 (E_RNA) where: Base-Base interactions energy: -79.737 where: short stacking energy: -40.298 Base-Backbone interact. energy: -0.067 local terms energy: -67.324207 where: bonds (distance) C4'-P energy: -16.001 bonds (distance) P-C4' energy: -19.828 flat angles C4'-P-C4' energy: -10.754 flat angles P-C4'-P energy: -11.408 tors. eta vs tors. theta energy: -9.333 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: 8 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -156.455057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.455057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.455057 (E_RNA) where: Base-Base interactions energy: -94.013 where: short stacking energy: -43.332 Base-Backbone interact. energy: -0.381 local terms energy: -62.061444 where: bonds (distance) C4'-P energy: -11.990 bonds (distance) P-C4' energy: -16.643 flat angles C4'-P-C4' energy: -14.196 flat angles P-C4'-P energy: -7.290 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: 7, replica: 3 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -148.430692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.430692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.997798 (E_RNA) where: Base-Base interactions energy: -93.213 where: short stacking energy: -37.554 Base-Backbone interact. energy: 2.386 local terms energy: -58.170611 where: bonds (distance) C4'-P energy: -16.192 bonds (distance) P-C4' energy: -11.806 flat angles C4'-P-C4' energy: -9.989 flat angles P-C4'-P energy: -13.432 tors. eta vs tors. theta energy: -6.752 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -150.996408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.996408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.010571 (E_RNA) where: Base-Base interactions energy: -89.203 where: short stacking energy: -43.382 Base-Backbone interact. energy: -0.117 local terms energy: -61.691201 where: bonds (distance) C4'-P energy: -9.335 bonds (distance) P-C4' energy: -16.030 flat angles C4'-P-C4' energy: -14.563 flat angles P-C4'-P energy: -8.778 tors. eta vs tors. theta energy: -12.986 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: 4 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -124.090054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.090054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.527202 (E_RNA) where: Base-Base interactions energy: -76.811 where: short stacking energy: -38.229 Base-Backbone interact. energy: -0.061 local terms energy: -50.655604 where: bonds (distance) C4'-P energy: -13.311 bonds (distance) P-C4' energy: -12.797 flat angles C4'-P-C4' energy: -6.366 flat angles P-C4'-P energy: -10.556 tors. eta vs tors. theta energy: -7.626 Dist. restrs. and SS energy: 3.437 (S_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: 231 Temperature: 1.350000 Total energy: -89.848914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.848914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.332203 (E_RNA) where: Base-Base interactions energy: -51.111 where: short stacking energy: -29.238 Base-Backbone interact. energy: 0.965 local terms energy: -40.185362 where: bonds (distance) C4'-P energy: -12.930 bonds (distance) P-C4' energy: -6.513 flat angles C4'-P-C4' energy: -17.583 flat angles P-C4'-P energy: -1.064 tors. eta vs tors. theta energy: -2.096 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -231.559750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.559750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.443689 (E_RNA) where: Base-Base interactions energy: -160.811 where: short stacking energy: -62.211 Base-Backbone interact. energy: -0.330 local terms energy: -72.303267 where: bonds (distance) C4'-P energy: -17.935 bonds (distance) P-C4' energy: -15.278 flat angles C4'-P-C4' energy: -15.227 flat angles P-C4'-P energy: -9.732 tors. eta vs tors. theta energy: -14.132 Dist. restrs. and SS energy: 1.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -233.331331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.331331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.803337 (E_RNA) where: Base-Base interactions energy: -162.234 where: short stacking energy: -67.490 Base-Backbone interact. energy: -0.441 local terms energy: -72.128388 where: bonds (distance) C4'-P energy: -14.284 bonds (distance) P-C4' energy: -15.049 flat angles C4'-P-C4' energy: -17.287 flat angles P-C4'-P energy: -7.814 tors. eta vs tors. theta energy: -17.696 Dist. restrs. and SS energy: 1.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -216.649810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.649810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.649810 (E_RNA) where: Base-Base interactions energy: -150.506 where: short stacking energy: -64.921 Base-Backbone interact. energy: -0.509 local terms energy: -65.634015 where: bonds (distance) C4'-P energy: -9.376 bonds (distance) P-C4' energy: -14.803 flat angles C4'-P-C4' energy: -17.348 flat angles P-C4'-P energy: -7.153 tors. eta vs tors. theta energy: -16.954 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: 4, replica: 9 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -175.122598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.122598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.525660 (E_RNA) where: Base-Base interactions energy: -112.731 where: short stacking energy: -58.501 Base-Backbone interact. energy: -0.083 local terms energy: -62.712282 where: bonds (distance) C4'-P energy: -14.490 bonds (distance) P-C4' energy: -14.139 flat angles C4'-P-C4' energy: -7.482 flat angles P-C4'-P energy: -12.784 tors. eta vs tors. theta energy: -13.817 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -174.412146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.412146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.607658 (E_RNA) where: Base-Base interactions energy: -107.892 where: short stacking energy: -61.194 Base-Backbone interact. energy: -0.090 local terms energy: -67.625657 where: bonds (distance) C4'-P energy: -14.204 bonds (distance) P-C4' energy: -16.329 flat angles C4'-P-C4' energy: -12.634 flat angles P-C4'-P energy: -10.177 tors. eta vs tors. theta energy: -14.282 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -152.226251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.226251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.089052 (E_RNA) where: Base-Base interactions energy: -103.467 where: short stacking energy: -49.193 Base-Backbone interact. energy: -0.213 local terms energy: -51.409037 where: bonds (distance) C4'-P energy: -12.808 bonds (distance) P-C4' energy: -15.423 flat angles C4'-P-C4' energy: -12.181 flat angles P-C4'-P energy: 0.902 tors. eta vs tors. theta energy: -11.899 Dist. restrs. and SS energy: 2.863 (S_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: 232 Temperature: 1.200000 Total energy: -155.857843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.857843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.002027 (E_RNA) where: Base-Base interactions energy: -92.417 where: short stacking energy: -49.037 Base-Backbone interact. energy: -1.194 local terms energy: -62.390638 where: bonds (distance) C4'-P energy: -15.398 bonds (distance) P-C4' energy: -14.103 flat angles C4'-P-C4' energy: -11.763 flat angles P-C4'-P energy: -9.314 tors. eta vs tors. theta energy: -11.813 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -137.992010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.992010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.525992 (E_RNA) where: Base-Base interactions energy: -82.718 where: short stacking energy: -35.091 Base-Backbone interact. energy: -0.189 local terms energy: -55.618960 where: bonds (distance) C4'-P energy: -16.818 bonds (distance) P-C4' energy: -11.711 flat angles C4'-P-C4' energy: -13.185 flat angles P-C4'-P energy: -7.675 tors. eta vs tors. theta energy: -6.230 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -107.861815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.861815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.979367 (E_RNA) where: Base-Base interactions energy: -56.735 where: short stacking energy: -24.107 Base-Backbone interact. energy: -0.035 local terms energy: -51.208905 where: bonds (distance) C4'-P energy: -11.079 bonds (distance) P-C4' energy: -17.776 flat angles C4'-P-C4' energy: -11.581 flat angles P-C4'-P energy: -8.488 tors. eta vs tors. theta energy: -2.285 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: 4 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -135.161837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.161837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.338291 (E_RNA) where: Base-Base interactions energy: -74.541 where: short stacking energy: -46.044 Base-Backbone interact. energy: -1.081 local terms energy: -62.716411 where: bonds (distance) C4'-P energy: -18.042 bonds (distance) P-C4' energy: -15.251 flat angles C4'-P-C4' energy: -11.259 flat angles P-C4'-P energy: -10.989 tors. eta vs tors. theta energy: -7.176 Dist. restrs. and SS energy: 3.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -233.218461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.218461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.545266 (E_RNA) where: Base-Base interactions energy: -157.571 where: short stacking energy: -66.185 Base-Backbone interact. energy: -0.288 local terms energy: -76.686189 where: bonds (distance) C4'-P energy: -17.156 bonds (distance) P-C4' energy: -14.457 flat angles C4'-P-C4' energy: -17.463 flat angles P-C4'-P energy: -12.380 tors. eta vs tors. theta energy: -15.230 Dist. restrs. and SS energy: 1.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -210.698849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.698849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.798626 (E_RNA) where: Base-Base interactions energy: -139.453 where: short stacking energy: -56.738 Base-Backbone interact. energy: -0.211 local terms energy: -71.134734 where: bonds (distance) C4'-P energy: -12.392 bonds (distance) P-C4' energy: -18.888 flat angles C4'-P-C4' energy: -14.838 flat angles P-C4'-P energy: -8.020 tors. eta vs tors. theta energy: -16.997 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: 10 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -229.768727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.768727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.967047 (E_RNA) where: Base-Base interactions energy: -156.189 where: short stacking energy: -55.980 Base-Backbone interact. energy: -0.241 local terms energy: -74.536501 where: bonds (distance) C4'-P energy: -14.695 bonds (distance) P-C4' energy: -15.419 flat angles C4'-P-C4' energy: -18.277 flat angles P-C4'-P energy: -11.232 tors. eta vs tors. theta energy: -14.914 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -179.667851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.667851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.670230 (E_RNA) where: Base-Base interactions energy: -108.997 where: short stacking energy: -52.687 Base-Backbone interact. energy: -0.198 local terms energy: -70.475318 where: bonds (distance) C4'-P energy: -16.283 bonds (distance) P-C4' energy: -15.545 flat angles C4'-P-C4' energy: -15.761 flat angles P-C4'-P energy: -8.847 tors. eta vs tors. theta energy: -14.039 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -161.587091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.587091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.634822 (E_RNA) where: Base-Base interactions energy: -100.723 where: short stacking energy: -46.955 Base-Backbone interact. energy: -0.123 local terms energy: -60.788816 where: bonds (distance) C4'-P energy: -10.110 bonds (distance) P-C4' energy: -16.113 flat angles C4'-P-C4' energy: -15.675 flat angles P-C4'-P energy: -11.983 tors. eta vs tors. theta energy: -6.908 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: 5 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -165.919773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.919773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.772851 (E_RNA) where: Base-Base interactions energy: -105.451 where: short stacking energy: -51.434 Base-Backbone interact. energy: -0.587 local terms energy: -61.735178 where: bonds (distance) C4'-P energy: -14.267 bonds (distance) P-C4' energy: -14.560 flat angles C4'-P-C4' energy: -11.676 flat angles P-C4'-P energy: -8.316 tors. eta vs tors. theta energy: -12.916 Dist. restrs. and SS energy: 1.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -163.386053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.386053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.386053 (E_RNA) where: Base-Base interactions energy: -105.672 where: short stacking energy: -40.889 Base-Backbone interact. energy: -0.077 local terms energy: -57.637750 where: bonds (distance) C4'-P energy: -16.159 bonds (distance) P-C4' energy: -18.083 flat angles C4'-P-C4' energy: -7.473 flat angles P-C4'-P energy: -6.644 tors. eta vs tors. theta energy: -9.279 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: 8, replica: 3 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -142.402874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.402874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.491207 (E_RNA) where: Base-Base interactions energy: -85.965 where: short stacking energy: -31.085 Base-Backbone interact. energy: -0.141 local terms energy: -56.385495 where: bonds (distance) C4'-P energy: -14.251 bonds (distance) P-C4' energy: -15.067 flat angles C4'-P-C4' energy: -14.983 flat angles P-C4'-P energy: -4.983 tors. eta vs tors. theta energy: -7.102 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: 1 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -134.512129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.512129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.561775 (E_RNA) where: Base-Base interactions energy: -88.706 where: short stacking energy: -34.552 Base-Backbone interact. energy: -0.480 local terms energy: -45.376107 where: bonds (distance) C4'-P energy: -12.019 bonds (distance) P-C4' energy: -11.301 flat angles C4'-P-C4' energy: -6.965 flat angles P-C4'-P energy: -11.414 tors. eta vs tors. theta energy: -3.678 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: 4 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -111.786097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.786097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.653726 (E_RNA) where: Base-Base interactions energy: -63.345 where: short stacking energy: -29.222 Base-Backbone interact. energy: -0.134 local terms energy: -49.175016 where: bonds (distance) C4'-P energy: -13.579 bonds (distance) P-C4' energy: -8.999 flat angles C4'-P-C4' energy: -7.701 flat angles P-C4'-P energy: -9.888 tors. eta vs tors. theta energy: -9.008 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: 7 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -218.706092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.706092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.706092 (E_RNA) where: Base-Base interactions energy: -146.001 where: short stacking energy: -58.693 Base-Backbone interact. energy: -0.469 local terms energy: -72.236047 where: bonds (distance) C4'-P energy: -12.900 bonds (distance) P-C4' energy: -16.110 flat angles C4'-P-C4' energy: -15.488 flat angles P-C4'-P energy: -12.768 tors. eta vs tors. theta energy: -14.972 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: 2 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -231.669104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.669104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.440253 (E_RNA) where: Base-Base interactions energy: -163.959 where: short stacking energy: -60.740 Base-Backbone interact. energy: -0.197 local terms energy: -69.284138 where: bonds (distance) C4'-P energy: -14.702 bonds (distance) P-C4' energy: -16.221 flat angles C4'-P-C4' energy: -16.509 flat angles P-C4'-P energy: -8.949 tors. eta vs tors. theta energy: -12.903 Dist. restrs. and SS energy: 1.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -222.090475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.090475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.234253 (E_RNA) where: Base-Base interactions energy: -150.667 where: short stacking energy: -62.064 Base-Backbone interact. energy: -0.314 local terms energy: -72.253353 where: bonds (distance) C4'-P energy: -14.781 bonds (distance) P-C4' energy: -16.781 flat angles C4'-P-C4' energy: -16.235 flat angles P-C4'-P energy: -9.573 tors. eta vs tors. theta energy: -14.883 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -169.922885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.922885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.022026 (E_RNA) where: Base-Base interactions energy: -103.675 where: short stacking energy: -57.247 Base-Backbone interact. energy: 2.460 local terms energy: -69.807093 where: bonds (distance) C4'-P energy: -14.693 bonds (distance) P-C4' energy: -14.938 flat angles C4'-P-C4' energy: -15.687 flat angles P-C4'-P energy: -10.245 tors. eta vs tors. theta energy: -14.245 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -159.045000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.045000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.274891 (E_RNA) where: Base-Base interactions energy: -98.691 where: short stacking energy: -45.882 Base-Backbone interact. energy: -0.018 local terms energy: -62.566025 where: bonds (distance) C4'-P energy: -8.872 bonds (distance) P-C4' energy: -18.247 flat angles C4'-P-C4' energy: -14.055 flat angles P-C4'-P energy: -8.726 tors. eta vs tors. theta energy: -12.666 Dist. restrs. and SS energy: 2.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -152.721318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.721318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.245849 (E_RNA) where: Base-Base interactions energy: -104.675 where: short stacking energy: -43.329 Base-Backbone interact. energy: -1.194 local terms energy: -48.376632 where: bonds (distance) C4'-P energy: -10.877 bonds (distance) P-C4' energy: -11.702 flat angles C4'-P-C4' energy: -13.794 flat angles P-C4'-P energy: -6.731 tors. eta vs tors. theta energy: -5.274 Dist. restrs. and SS energy: 1.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -143.126336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.126336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.153102 (E_RNA) where: Base-Base interactions energy: -89.309 where: short stacking energy: -33.851 Base-Backbone interact. energy: -0.346 local terms energy: -53.497694 where: bonds (distance) C4'-P energy: -15.165 bonds (distance) P-C4' energy: -18.541 flat angles C4'-P-C4' energy: -9.955 flat angles P-C4'-P energy: -5.829 tors. eta vs tors. theta energy: -4.007 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -144.584724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.584724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.584724 (E_RNA) where: Base-Base interactions energy: -91.461 where: short stacking energy: -39.457 Base-Backbone interact. energy: -0.809 local terms energy: -52.314551 where: bonds (distance) C4'-P energy: -7.292 bonds (distance) P-C4' energy: -11.661 flat angles C4'-P-C4' energy: -14.230 flat angles P-C4'-P energy: -10.494 tors. eta vs tors. theta energy: -8.638 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -124.646334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.646334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.858504 (E_RNA) where: Base-Base interactions energy: -77.405 where: short stacking energy: -39.791 Base-Backbone interact. energy: 0.316 local terms energy: -50.769278 where: bonds (distance) C4'-P energy: -15.583 bonds (distance) P-C4' energy: -14.986 flat angles C4'-P-C4' energy: -10.322 flat angles P-C4'-P energy: -7.611 tors. eta vs tors. theta energy: -2.267 Dist. restrs. and SS energy: 3.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -141.120034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.120034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.064408 (E_RNA) where: Base-Base interactions energy: -82.746 where: short stacking energy: -32.806 Base-Backbone interact. energy: -0.811 local terms energy: -58.507143 where: bonds (distance) C4'-P energy: -11.867 bonds (distance) P-C4' energy: -17.797 flat angles C4'-P-C4' energy: -15.753 flat angles P-C4'-P energy: -4.462 tors. eta vs tors. theta energy: -8.627 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -217.587945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.587945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.674324 (E_RNA) where: Base-Base interactions energy: -141.941 where: short stacking energy: -61.116 Base-Backbone interact. energy: -1.499 local terms energy: -74.234137 where: bonds (distance) C4'-P energy: -14.999 bonds (distance) P-C4' energy: -16.460 flat angles C4'-P-C4' energy: -16.657 flat angles P-C4'-P energy: -8.643 tors. eta vs tors. theta energy: -17.476 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: 2, replica: 10 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -227.305052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.305052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.783470 (E_RNA) where: Base-Base interactions energy: -152.103 where: short stacking energy: -56.996 Base-Backbone interact. energy: -0.528 local terms energy: -76.152912 where: bonds (distance) C4'-P energy: -17.277 bonds (distance) P-C4' energy: -16.316 flat angles C4'-P-C4' energy: -17.044 flat angles P-C4'-P energy: -11.465 tors. eta vs tors. theta energy: -14.051 Dist. restrs. and SS energy: 1.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -216.416624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.416624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.511167 (E_RNA) where: Base-Base interactions energy: -150.802 where: short stacking energy: -56.252 Base-Backbone interact. energy: -0.071 local terms energy: -66.638180 where: bonds (distance) C4'-P energy: -16.825 bonds (distance) P-C4' energy: -14.756 flat angles C4'-P-C4' energy: -11.556 flat angles P-C4'-P energy: -8.681 tors. eta vs tors. theta energy: -14.819 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -173.317276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.317276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.317276 (E_RNA) where: Base-Base interactions energy: -103.212 where: short stacking energy: -54.968 Base-Backbone interact. energy: 0.465 local terms energy: -70.570165 where: bonds (distance) C4'-P energy: -11.179 bonds (distance) P-C4' energy: -14.762 flat angles C4'-P-C4' energy: -18.151 flat angles P-C4'-P energy: -13.153 tors. eta vs tors. theta energy: -13.325 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -178.095084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.095084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.095084 (E_RNA) where: Base-Base interactions energy: -121.047 where: short stacking energy: -46.887 Base-Backbone interact. energy: -0.430 local terms energy: -56.617463 where: bonds (distance) C4'-P energy: -17.993 bonds (distance) P-C4' energy: -9.897 flat angles C4'-P-C4' energy: -12.520 flat angles P-C4'-P energy: -3.508 tors. eta vs tors. theta energy: -12.700 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: 6, replica: 8 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -175.874180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.874180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.874180 (E_RNA) where: Base-Base interactions energy: -113.839 where: short stacking energy: -53.708 Base-Backbone interact. energy: -0.342 local terms energy: -61.693110 where: bonds (distance) C4'-P energy: -13.764 bonds (distance) P-C4' energy: -14.834 flat angles C4'-P-C4' energy: -13.613 flat angles P-C4'-P energy: -8.908 tors. eta vs tors. theta energy: -10.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -152.267559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.267559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.729024 (E_RNA) where: Base-Base interactions energy: -99.322 where: short stacking energy: -39.800 Base-Backbone interact. energy: -0.469 local terms energy: -53.938256 where: bonds (distance) C4'-P energy: -14.603 bonds (distance) P-C4' energy: -18.208 flat angles C4'-P-C4' energy: -12.745 flat angles P-C4'-P energy: -2.979 tors. eta vs tors. theta energy: -5.404 Dist. restrs. and SS energy: 1.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -124.536304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.536304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.536304 (E_RNA) where: Base-Base interactions energy: -63.444 where: short stacking energy: -36.178 Base-Backbone interact. energy: 0.831 local terms energy: -61.923234 where: bonds (distance) C4'-P energy: -16.292 bonds (distance) P-C4' energy: -13.680 flat angles C4'-P-C4' energy: -16.647 flat angles P-C4'-P energy: -9.792 tors. eta vs tors. theta energy: -5.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -148.266383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.266383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.266383 (E_RNA) where: Base-Base interactions energy: -97.951 where: short stacking energy: -41.396 Base-Backbone interact. energy: -0.239 local terms energy: -50.075775 where: bonds (distance) C4'-P energy: -14.693 bonds (distance) P-C4' energy: -13.340 flat angles C4'-P-C4' energy: -12.486 flat angles P-C4'-P energy: -2.129 tors. eta vs tors. theta energy: -7.428 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: 10, replica: 1 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -108.805927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.805927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.060352 (E_RNA) where: Base-Base interactions energy: -54.196 where: short stacking energy: -26.776 Base-Backbone interact. energy: 0.732 local terms energy: -55.597039 where: bonds (distance) C4'-P energy: -15.040 bonds (distance) P-C4' energy: -12.145 flat angles C4'-P-C4' energy: -15.031 flat angles P-C4'-P energy: -11.289 tors. eta vs tors. theta energy: -2.092 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: 10 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -227.201438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.201438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.634771 (E_RNA) where: Base-Base interactions energy: -156.445 where: short stacking energy: -56.326 Base-Backbone interact. energy: -0.324 local terms energy: -71.866008 where: bonds (distance) C4'-P energy: -15.761 bonds (distance) P-C4' energy: -13.060 flat angles C4'-P-C4' energy: -15.911 flat angles P-C4'-P energy: -11.469 tors. eta vs tors. theta energy: -15.665 Dist. restrs. and SS energy: 1.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -215.091955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.091955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.142984 (E_RNA) where: Base-Base interactions energy: -138.365 where: short stacking energy: -61.447 Base-Backbone interact. energy: -0.004 local terms energy: -76.774811 where: bonds (distance) C4'-P energy: -16.541 bonds (distance) P-C4' energy: -17.016 flat angles C4'-P-C4' energy: -15.068 flat angles P-C4'-P energy: -10.389 tors. eta vs tors. theta energy: -17.761 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: 2 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -221.609700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.609700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.325061 (E_RNA) where: Base-Base interactions energy: -149.460 where: short stacking energy: -58.334 Base-Backbone interact. energy: -0.522 local terms energy: -73.343241 where: bonds (distance) C4'-P energy: -16.096 bonds (distance) P-C4' energy: -17.380 flat angles C4'-P-C4' energy: -18.367 flat angles P-C4'-P energy: -7.576 tors. eta vs tors. theta energy: -13.924 Dist. restrs. and SS energy: 1.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -170.697797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.697797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.261155 (E_RNA) where: Base-Base interactions energy: -105.148 where: short stacking energy: -52.268 Base-Backbone interact. energy: -1.216 local terms energy: -65.896498 where: bonds (distance) C4'-P energy: -16.337 bonds (distance) P-C4' energy: -16.998 flat angles C4'-P-C4' energy: -11.680 flat angles P-C4'-P energy: -9.155 tors. eta vs tors. theta energy: -11.727 Dist. restrs. and SS energy: 1.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -178.901613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.901613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.000280 (E_RNA) where: Base-Base interactions energy: -111.673 where: short stacking energy: -45.759 Base-Backbone interact. energy: -0.386 local terms energy: -66.941066 where: bonds (distance) C4'-P energy: -13.372 bonds (distance) P-C4' energy: -13.836 flat angles C4'-P-C4' energy: -15.060 flat angles P-C4'-P energy: -13.171 tors. eta vs tors. theta energy: -11.502 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: 5 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -170.206810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.206810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.206810 (E_RNA) where: Base-Base interactions energy: -114.577 where: short stacking energy: -48.422 Base-Backbone interact. energy: -0.693 local terms energy: -54.936770 where: bonds (distance) C4'-P energy: -11.947 bonds (distance) P-C4' energy: -11.129 flat angles C4'-P-C4' energy: -13.529 flat angles P-C4'-P energy: -8.712 tors. eta vs tors. theta energy: -9.620 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: 7, replica: 3 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -151.355767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.355767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.366163 (E_RNA) where: Base-Base interactions energy: -94.365 where: short stacking energy: -43.398 Base-Backbone interact. energy: -0.136 local terms energy: -56.865937 where: bonds (distance) C4'-P energy: -11.493 bonds (distance) P-C4' energy: -12.179 flat angles C4'-P-C4' energy: -11.268 flat angles P-C4'-P energy: -10.373 tors. eta vs tors. theta energy: -11.554 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -123.829173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.829173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.972429 (E_RNA) where: Base-Base interactions energy: -65.340 where: short stacking energy: -36.577 Base-Backbone interact. energy: -0.071 local terms energy: -58.560968 where: bonds (distance) C4'-P energy: -16.623 bonds (distance) P-C4' energy: -14.862 flat angles C4'-P-C4' energy: -9.466 flat angles P-C4'-P energy: -9.901 tors. eta vs tors. theta energy: -7.708 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: 1 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -102.833530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.833530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.909897 (E_RNA) where: Base-Base interactions energy: -60.058 where: short stacking energy: -29.629 Base-Backbone interact. energy: -1.263 local terms energy: -41.588337 where: bonds (distance) C4'-P energy: -12.179 bonds (distance) P-C4' energy: -13.139 flat angles C4'-P-C4' energy: -9.772 flat angles P-C4'-P energy: -4.738 tors. eta vs tors. theta energy: -1.760 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: 6 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -130.885654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.885654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.911744 (E_RNA) where: Base-Base interactions energy: -73.668 where: short stacking energy: -30.490 Base-Backbone interact. energy: -0.035 local terms energy: -57.208758 where: bonds (distance) C4'-P energy: -15.401 bonds (distance) P-C4' energy: -14.670 flat angles C4'-P-C4' energy: -13.989 flat angles P-C4'-P energy: -8.511 tors. eta vs tors. theta energy: -4.638 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: 10 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -230.581513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.581513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.141289 (E_RNA) where: Base-Base interactions energy: -163.311 where: short stacking energy: -61.839 Base-Backbone interact. energy: -0.040 local terms energy: -68.789531 where: bonds (distance) C4'-P energy: -13.572 bonds (distance) P-C4' energy: -17.812 flat angles C4'-P-C4' energy: -13.251 flat angles P-C4'-P energy: -9.711 tors. eta vs tors. theta energy: -14.444 Dist. restrs. and SS energy: 1.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -232.899424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.899424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.302824 (E_RNA) where: Base-Base interactions energy: -161.718 where: short stacking energy: -69.415 Base-Backbone interact. energy: -0.273 local terms energy: -72.311234 where: bonds (distance) C4'-P energy: -15.040 bonds (distance) P-C4' energy: -17.653 flat angles C4'-P-C4' energy: -11.354 flat angles P-C4'-P energy: -12.812 tors. eta vs tors. theta energy: -15.451 Dist. restrs. and SS energy: 1.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -206.181062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.181062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.181062 (E_RNA) where: Base-Base interactions energy: -130.795 where: short stacking energy: -58.507 Base-Backbone interact. energy: -0.645 local terms energy: -74.741088 where: bonds (distance) C4'-P energy: -15.145 bonds (distance) P-C4' energy: -14.342 flat angles C4'-P-C4' energy: -14.878 flat angles P-C4'-P energy: -13.369 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: 4, replica: 9 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -190.036987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.036987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.313256 (E_RNA) where: Base-Base interactions energy: -119.010 where: short stacking energy: -48.074 Base-Backbone interact. energy: -0.154 local terms energy: -71.150034 where: bonds (distance) C4'-P energy: -16.639 bonds (distance) P-C4' energy: -15.284 flat angles C4'-P-C4' energy: -14.851 flat angles P-C4'-P energy: -9.811 tors. eta vs tors. theta energy: -14.564 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: 5, replica: 8 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -157.822990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.822990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.822990 (E_RNA) where: Base-Base interactions energy: -91.046 where: short stacking energy: -48.173 Base-Backbone interact. energy: -0.205 local terms energy: -66.571942 where: bonds (distance) C4'-P energy: -14.740 bonds (distance) P-C4' energy: -17.140 flat angles C4'-P-C4' energy: -15.987 flat angles P-C4'-P energy: -6.265 tors. eta vs tors. theta energy: -12.440 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: 6, replica: 5 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -169.481829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.481829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.099795 (E_RNA) where: Base-Base interactions energy: -104.673 where: short stacking energy: -47.917 Base-Backbone interact. energy: -1.957 local terms energy: -63.470142 where: bonds (distance) C4'-P energy: -13.617 bonds (distance) P-C4' energy: -13.893 flat angles C4'-P-C4' energy: -13.854 flat angles P-C4'-P energy: -8.489 tors. eta vs tors. theta energy: -13.616 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -145.049830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.049830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.066143 (E_RNA) where: Base-Base interactions energy: -78.469 where: short stacking energy: -42.012 Base-Backbone interact. energy: -0.018 local terms energy: -66.579506 where: bonds (distance) C4'-P energy: -16.158 bonds (distance) P-C4' energy: -14.973 flat angles C4'-P-C4' energy: -12.738 flat angles P-C4'-P energy: -7.049 tors. eta vs tors. theta energy: -15.660 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: 4 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -128.843012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.843012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.207983 (E_RNA) where: Base-Base interactions energy: -85.598 where: short stacking energy: -37.027 Base-Backbone interact. energy: -0.264 local terms energy: -46.346079 where: bonds (distance) C4'-P energy: -9.627 bonds (distance) P-C4' energy: -16.116 flat angles C4'-P-C4' energy: -8.084 flat angles P-C4'-P energy: -8.542 tors. eta vs tors. theta energy: -3.977 Dist. restrs. and SS energy: 3.365 (S_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: 237 Temperature: 1.300000 Total energy: -112.060358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.060358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.224183 (E_RNA) where: Base-Base interactions energy: -57.912 where: short stacking energy: -31.233 Base-Backbone interact. energy: -0.749 local terms energy: -53.563496 where: bonds (distance) C4'-P energy: -11.787 bonds (distance) P-C4' energy: -18.662 flat angles C4'-P-C4' energy: -12.798 flat angles P-C4'-P energy: -7.366 tors. eta vs tors. theta energy: -2.950 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: 6 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -130.857457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.857457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.036608 (E_RNA) where: Base-Base interactions energy: -68.941 where: short stacking energy: -41.656 Base-Backbone interact. energy: -0.166 local terms energy: -61.928956 where: bonds (distance) C4'-P energy: -14.336 bonds (distance) P-C4' energy: -11.171 flat angles C4'-P-C4' energy: -15.714 flat angles P-C4'-P energy: -10.362 tors. eta vs tors. theta energy: -10.345 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: 1, replica: 10 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -226.235336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.235336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.702379 (E_RNA) where: Base-Base interactions energy: -151.505 where: short stacking energy: -59.525 Base-Backbone interact. energy: -0.245 local terms energy: -75.951936 where: bonds (distance) C4'-P energy: -16.792 bonds (distance) P-C4' energy: -17.904 flat angles C4'-P-C4' energy: -17.196 flat angles P-C4'-P energy: -10.651 tors. eta vs tors. theta energy: -13.408 Dist. restrs. and SS energy: 1.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -229.058700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.058700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.158201 (E_RNA) where: Base-Base interactions energy: -159.486 where: short stacking energy: -65.573 Base-Backbone interact. energy: -0.316 local terms energy: -70.356201 where: bonds (distance) C4'-P energy: -13.853 bonds (distance) P-C4' energy: -15.827 flat angles C4'-P-C4' energy: -16.968 flat angles P-C4'-P energy: -6.664 tors. eta vs tors. theta energy: -17.045 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -176.505993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.505993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.531047 (E_RNA) where: Base-Base interactions energy: -106.129 where: short stacking energy: -49.948 Base-Backbone interact. energy: -0.097 local terms energy: -70.304904 where: bonds (distance) C4'-P energy: -17.347 bonds (distance) P-C4' energy: -17.380 flat angles C4'-P-C4' energy: -16.262 flat angles P-C4'-P energy: -8.094 tors. eta vs tors. theta energy: -11.222 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: 7 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -203.645279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.645279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.645279 (E_RNA) where: Base-Base interactions energy: -139.941 where: short stacking energy: -55.495 Base-Backbone interact. energy: 0.060 local terms energy: -63.763635 where: bonds (distance) C4'-P energy: -16.943 bonds (distance) P-C4' energy: -13.553 flat angles C4'-P-C4' energy: -11.468 flat angles P-C4'-P energy: -6.176 tors. eta vs tors. theta energy: -15.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -169.632717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.632717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.632717 (E_RNA) where: Base-Base interactions energy: -115.330 where: short stacking energy: -38.195 Base-Backbone interact. energy: -0.178 local terms energy: -54.125123 where: bonds (distance) C4'-P energy: -14.549 bonds (distance) P-C4' energy: -11.776 flat angles C4'-P-C4' energy: -16.617 flat angles P-C4'-P energy: -7.165 tors. eta vs tors. theta energy: -4.019 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: 6, replica: 8 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -151.729624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.729624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.729624 (E_RNA) where: Base-Base interactions energy: -94.863 where: short stacking energy: -45.550 Base-Backbone interact. energy: 1.367 local terms energy: -58.232820 where: bonds (distance) C4'-P energy: -9.838 bonds (distance) P-C4' energy: -13.505 flat angles C4'-P-C4' energy: -14.134 flat angles P-C4'-P energy: -9.267 tors. eta vs tors. theta energy: -11.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -128.696121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.696121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.739553 (E_RNA) where: Base-Base interactions energy: -75.003 where: short stacking energy: -33.088 Base-Backbone interact. energy: -0.138 local terms energy: -53.598294 where: bonds (distance) C4'-P energy: -13.700 bonds (distance) P-C4' energy: -16.621 flat angles C4'-P-C4' energy: -14.909 flat angles P-C4'-P energy: -3.820 tors. eta vs tors. theta energy: -4.548 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: 3 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -135.669634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.669634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.828285 (E_RNA) where: Base-Base interactions energy: -84.154 where: short stacking energy: -38.720 Base-Backbone interact. energy: -0.284 local terms energy: -51.390557 where: bonds (distance) C4'-P energy: -12.534 bonds (distance) P-C4' energy: -12.752 flat angles C4'-P-C4' energy: -11.779 flat angles P-C4'-P energy: -6.723 tors. eta vs tors. theta energy: -7.603 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: 6 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -129.302750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.302750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.302750 (E_RNA) where: Base-Base interactions energy: -79.829 where: short stacking energy: -31.862 Base-Backbone interact. energy: -2.803 local terms energy: -46.670554 where: bonds (distance) C4'-P energy: -10.148 bonds (distance) P-C4' energy: -12.845 flat angles C4'-P-C4' energy: -4.478 flat angles P-C4'-P energy: -10.286 tors. eta vs tors. theta energy: -8.914 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: 10, replica: 1 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -123.918832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.918832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.918832 (E_RNA) where: Base-Base interactions energy: -62.289 where: short stacking energy: -24.347 Base-Backbone interact. energy: -0.446 local terms energy: -61.184206 where: bonds (distance) C4'-P energy: -16.194 bonds (distance) P-C4' energy: -13.888 flat angles C4'-P-C4' energy: -16.658 flat angles P-C4'-P energy: -12.580 tors. eta vs tors. theta energy: -1.864 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: 1, replica: 10 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -230.410218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.410218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.144330 (E_RNA) where: Base-Base interactions energy: -160.559 where: short stacking energy: -66.243 Base-Backbone interact. energy: -0.350 local terms energy: -71.234504 where: bonds (distance) C4'-P energy: -16.673 bonds (distance) P-C4' energy: -14.603 flat angles C4'-P-C4' energy: -14.688 flat angles P-C4'-P energy: -9.757 tors. eta vs tors. theta energy: -15.513 Dist. restrs. and SS energy: 1.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -233.329824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.329824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.368363 (E_RNA) where: Base-Base interactions energy: -161.771 where: short stacking energy: -65.309 Base-Backbone interact. energy: -0.115 local terms energy: -73.481635 where: bonds (distance) C4'-P energy: -15.591 bonds (distance) P-C4' energy: -18.153 flat angles C4'-P-C4' energy: -12.792 flat angles P-C4'-P energy: -12.658 tors. eta vs tors. theta energy: -14.288 Dist. restrs. and SS energy: 2.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -191.595829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.595829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.607151 (E_RNA) where: Base-Base interactions energy: -126.173 where: short stacking energy: -52.605 Base-Backbone interact. energy: -0.696 local terms energy: -64.738455 where: bonds (distance) C4'-P energy: -11.067 bonds (distance) P-C4' energy: -15.027 flat angles C4'-P-C4' energy: -14.400 flat angles P-C4'-P energy: -10.701 tors. eta vs tors. theta energy: -13.543 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: 239 Temperature: 1.050000 Total energy: -198.329222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.329222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.329222 (E_RNA) where: Base-Base interactions energy: -130.503 where: short stacking energy: -54.134 Base-Backbone interact. energy: -0.590 local terms energy: -67.235742 where: bonds (distance) C4'-P energy: -15.475 bonds (distance) P-C4' energy: -13.655 flat angles C4'-P-C4' energy: -14.657 flat angles P-C4'-P energy: -10.321 tors. eta vs tors. theta energy: -13.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -152.291715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.291715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.293816 (E_RNA) where: Base-Base interactions energy: -99.725 where: short stacking energy: -43.963 Base-Backbone interact. energy: 1.026 local terms energy: -53.594060 where: bonds (distance) C4'-P energy: -14.446 bonds (distance) P-C4' energy: -12.366 flat angles C4'-P-C4' energy: -13.089 flat angles P-C4'-P energy: -7.723 tors. eta vs tors. theta energy: -5.971 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: 239 Temperature: 1.150000 Total energy: -173.188304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.188304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.237679 (E_RNA) where: Base-Base interactions energy: -117.043 where: short stacking energy: -50.154 Base-Backbone interact. energy: -0.130 local terms energy: -56.064681 where: bonds (distance) C4'-P energy: -16.072 bonds (distance) P-C4' energy: -11.229 flat angles C4'-P-C4' energy: -12.677 flat angles P-C4'-P energy: -6.736 tors. eta vs tors. theta energy: -9.350 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -126.359073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.359073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.359073 (E_RNA) where: Base-Base interactions energy: -74.393 where: short stacking energy: -39.788 Base-Backbone interact. energy: -0.095 local terms energy: -51.870919 where: bonds (distance) C4'-P energy: -12.396 bonds (distance) P-C4' energy: -12.620 flat angles C4'-P-C4' energy: -12.624 flat angles P-C4'-P energy: -7.306 tors. eta vs tors. theta energy: -6.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -144.020526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.020526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.177475 (E_RNA) where: Base-Base interactions energy: -82.031 where: short stacking energy: -37.986 Base-Backbone interact. energy: -0.099 local terms energy: -62.047183 where: bonds (distance) C4'-P energy: -14.345 bonds (distance) P-C4' energy: -14.772 flat angles C4'-P-C4' energy: -15.670 flat angles P-C4'-P energy: -10.799 tors. eta vs tors. theta energy: -6.460 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: 9, replica: 3 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -129.685088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.685088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.691629 (E_RNA) where: Base-Base interactions energy: -77.011 where: short stacking energy: -38.271 Base-Backbone interact. energy: 0.017 local terms energy: -52.698243 where: bonds (distance) C4'-P energy: -14.392 bonds (distance) P-C4' energy: -17.541 flat angles C4'-P-C4' energy: -6.744 flat angles P-C4'-P energy: -8.653 tors. eta vs tors. theta energy: -5.368 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -143.651306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.651306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.651306 (E_RNA) where: Base-Base interactions energy: -84.963 where: short stacking energy: -41.937 Base-Backbone interact. energy: -0.129 local terms energy: -58.558482 where: bonds (distance) C4'-P energy: -12.324 bonds (distance) P-C4' energy: -14.384 flat angles C4'-P-C4' energy: -13.574 flat angles P-C4'-P energy: -6.414 tors. eta vs tors. theta energy: -11.863 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: 1, replica: 2 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -237.414029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.414029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.595853 (E_RNA) where: Base-Base interactions energy: -165.527 where: short stacking energy: -69.147 Base-Backbone interact. energy: -0.296 local terms energy: -73.773314 where: bonds (distance) C4'-P energy: -14.495 bonds (distance) P-C4' energy: -17.284 flat angles C4'-P-C4' energy: -15.079 flat angles P-C4'-P energy: -9.833 tors. eta vs tors. theta energy: -17.083 Dist. restrs. and SS energy: 2.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -222.713925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.713925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.801342 (E_RNA) where: Base-Base interactions energy: -150.180 where: short stacking energy: -59.771 Base-Backbone interact. energy: -0.416 local terms energy: -73.205441 where: bonds (distance) C4'-P energy: -17.935 bonds (distance) P-C4' energy: -15.171 flat angles C4'-P-C4' energy: -17.440 flat angles P-C4'-P energy: -7.103 tors. eta vs tors. theta energy: -15.556 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -205.969924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.969924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.969924 (E_RNA) where: Base-Base interactions energy: -139.946 where: short stacking energy: -57.507 Base-Backbone interact. energy: -0.219 local terms energy: -65.805542 where: bonds (distance) C4'-P energy: -16.891 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -12.136 flat angles P-C4'-P energy: -8.579 tors. eta vs tors. theta energy: -12.810 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: 9 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -189.722714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.722714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.999816 (E_RNA) where: Base-Base interactions energy: -131.745 where: short stacking energy: -59.817 Base-Backbone interact. energy: 0.043 local terms energy: -58.297933 where: bonds (distance) C4'-P energy: -14.225 bonds (distance) P-C4' energy: -12.951 flat angles C4'-P-C4' energy: -10.928 flat angles P-C4'-P energy: -6.478 tors. eta vs tors. theta energy: -13.715 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: 8 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -174.514309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.514309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.514309 (E_RNA) where: Base-Base interactions energy: -109.226 where: short stacking energy: -46.060 Base-Backbone interact. energy: -0.860 local terms energy: -64.428144 where: bonds (distance) C4'-P energy: -16.042 bonds (distance) P-C4' energy: -18.852 flat angles C4'-P-C4' energy: -9.481 flat angles P-C4'-P energy: -8.674 tors. eta vs tors. theta energy: -11.380 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: 6, replica: 5 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -159.585802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.585802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.589435 (E_RNA) where: Base-Base interactions energy: -100.224 where: short stacking energy: -53.384 Base-Backbone interact. energy: -0.033 local terms energy: -59.332586 where: bonds (distance) C4'-P energy: -12.537 bonds (distance) P-C4' energy: -14.159 flat angles C4'-P-C4' energy: -13.299 flat angles P-C4'-P energy: -6.370 tors. eta vs tors. theta energy: -12.968 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: 6 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -137.053556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.053556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.719934 (E_RNA) where: Base-Base interactions energy: -86.397 where: short stacking energy: -27.053 Base-Backbone interact. energy: -0.803 local terms energy: -50.520296 where: bonds (distance) C4'-P energy: -16.651 bonds (distance) P-C4' energy: -15.429 flat angles C4'-P-C4' energy: -10.324 flat angles P-C4'-P energy: -3.886 tors. eta vs tors. theta energy: -4.229 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -146.326638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.326638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.341572 (E_RNA) where: Base-Base interactions energy: -90.942 where: short stacking energy: -40.513 Base-Backbone interact. energy: -0.116 local terms energy: -55.283876 where: bonds (distance) C4'-P energy: -11.509 bonds (distance) P-C4' energy: -15.145 flat angles C4'-P-C4' energy: -15.503 flat angles P-C4'-P energy: -5.179 tors. eta vs tors. theta energy: -7.947 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: 240 Temperature: 1.300000 Total energy: -153.482229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.482229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.625285 (E_RNA) where: Base-Base interactions energy: -98.718 where: short stacking energy: -43.002 Base-Backbone interact. energy: -0.012 local terms energy: -54.895460 where: bonds (distance) C4'-P energy: -10.129 bonds (distance) P-C4' energy: -16.459 flat angles C4'-P-C4' energy: -5.292 flat angles P-C4'-P energy: -8.945 tors. eta vs tors. theta energy: -14.070 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: 3 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -129.738325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.738325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.738325 (E_RNA) where: Base-Base interactions energy: -74.030 where: short stacking energy: -38.699 Base-Backbone interact. energy: -0.494 local terms energy: -55.214483 where: bonds (distance) C4'-P energy: -11.679 bonds (distance) P-C4' energy: -18.447 flat angles C4'-P-C4' energy: -13.510 flat angles P-C4'-P energy: -7.353 tors. eta vs tors. theta energy: -4.225 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -239.681058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.681058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.991744 (E_RNA) where: Base-Base interactions energy: -165.692 where: short stacking energy: -66.594 Base-Backbone interact. energy: -0.208 local terms energy: -75.091734 where: bonds (distance) C4'-P energy: -14.126 bonds (distance) P-C4' energy: -18.171 flat angles C4'-P-C4' energy: -13.616 flat angles P-C4'-P energy: -12.359 tors. eta vs tors. theta energy: -16.819 Dist. restrs. and SS energy: 1.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -218.358678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.358678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.377223 (E_RNA) where: Base-Base interactions energy: -153.342 where: short stacking energy: -47.176 Base-Backbone interact. energy: 1.310 local terms energy: -66.345162 where: bonds (distance) C4'-P energy: -16.854 bonds (distance) P-C4' energy: -14.268 flat angles C4'-P-C4' energy: -13.617 flat angles P-C4'-P energy: -10.006 tors. eta vs tors. theta energy: -11.600 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: 10 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -220.586846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.586846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.527198 (E_RNA) where: Base-Base interactions energy: -156.388 where: short stacking energy: -68.361 Base-Backbone interact. energy: -0.032 local terms energy: -65.107285 where: bonds (distance) C4'-P energy: -14.122 bonds (distance) P-C4' energy: -15.449 flat angles C4'-P-C4' energy: -10.575 flat angles P-C4'-P energy: -9.673 tors. eta vs tors. theta energy: -15.289 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -184.601363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.601363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.601363 (E_RNA) where: Base-Base interactions energy: -118.068 where: short stacking energy: -55.886 Base-Backbone interact. energy: 0.622 local terms energy: -67.154902 where: bonds (distance) C4'-P energy: -15.774 bonds (distance) P-C4' energy: -14.533 flat angles C4'-P-C4' energy: -12.327 flat angles P-C4'-P energy: -9.465 tors. eta vs tors. theta energy: -15.056 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: 5, replica: 9 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -180.773451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.773451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.773451 (E_RNA) where: Base-Base interactions energy: -117.326 where: short stacking energy: -58.017 Base-Backbone interact. energy: -0.475 local terms energy: -62.972061 where: bonds (distance) C4'-P energy: -12.044 bonds (distance) P-C4' energy: -19.528 flat angles C4'-P-C4' energy: -9.807 flat angles P-C4'-P energy: -10.003 tors. eta vs tors. theta energy: -11.590 Dist. restrs. and SS energy: -0.000 (S_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: 241 Temperature: 1.150000 Total energy: -158.940978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.940978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.982485 (E_RNA) where: Base-Base interactions energy: -98.412 where: short stacking energy: -49.448 Base-Backbone interact. energy: -0.016 local terms energy: -60.554858 where: bonds (distance) C4'-P energy: -11.125 bonds (distance) P-C4' energy: -13.505 flat angles C4'-P-C4' energy: -16.744 flat angles P-C4'-P energy: -8.892 tors. eta vs tors. theta energy: -10.289 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: 5 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -144.517884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.517884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.171818 (E_RNA) where: Base-Base interactions energy: -89.861 where: short stacking energy: -46.706 Base-Backbone interact. energy: -0.156 local terms energy: -55.154991 where: bonds (distance) C4'-P energy: -12.930 bonds (distance) P-C4' energy: -11.921 flat angles C4'-P-C4' energy: -14.859 flat angles P-C4'-P energy: -6.236 tors. eta vs tors. theta energy: -9.209 Dist. restrs. and SS energy: 0.654 (S_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: -167.714057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.714057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.714057 (E_RNA) where: Base-Base interactions energy: -106.947 where: short stacking energy: -49.002 Base-Backbone interact. energy: -0.382 local terms energy: -60.384233 where: bonds (distance) C4'-P energy: -15.091 bonds (distance) P-C4' energy: -13.564 flat angles C4'-P-C4' energy: -12.671 flat angles P-C4'-P energy: -9.103 tors. eta vs tors. theta energy: -9.956 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: 9, replica: 1 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -143.137438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.137438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.147949 (E_RNA) where: Base-Base interactions energy: -80.352 where: short stacking energy: -47.720 Base-Backbone interact. energy: -0.223 local terms energy: -62.573621 where: bonds (distance) C4'-P energy: -14.346 bonds (distance) P-C4' energy: -12.617 flat angles C4'-P-C4' energy: -12.160 flat angles P-C4'-P energy: -8.435 tors. eta vs tors. theta energy: -15.016 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: 3 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -123.228540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.228540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.258607 (E_RNA) where: Base-Base interactions energy: -70.775 where: short stacking energy: -28.118 Base-Backbone interact. energy: -1.063 local terms energy: -51.421485 where: bonds (distance) C4'-P energy: -12.880 bonds (distance) P-C4' energy: -11.430 flat angles C4'-P-C4' energy: -12.707 flat angles P-C4'-P energy: -10.910 tors. eta vs tors. theta energy: -3.494 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -239.555442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.555442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.235670 (E_RNA) where: Base-Base interactions energy: -173.778 where: short stacking energy: -68.625 Base-Backbone interact. energy: -0.283 local terms energy: -67.175029 where: bonds (distance) C4'-P energy: -15.869 bonds (distance) P-C4' energy: -12.733 flat angles C4'-P-C4' energy: -15.361 flat angles P-C4'-P energy: -4.857 tors. eta vs tors. theta energy: -18.355 Dist. restrs. and SS energy: 1.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -212.881434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.881434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.881434 (E_RNA) where: Base-Base interactions energy: -147.292 where: short stacking energy: -57.099 Base-Backbone interact. energy: -0.560 local terms energy: -65.029193 where: bonds (distance) C4'-P energy: -16.834 bonds (distance) P-C4' energy: -11.690 flat angles C4'-P-C4' energy: -13.875 flat angles P-C4'-P energy: -10.050 tors. eta vs tors. theta energy: -12.581 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: 3, replica: 8 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -191.005557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.005557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.005557 (E_RNA) where: Base-Base interactions energy: -118.477 where: short stacking energy: -62.530 Base-Backbone interact. energy: -0.078 local terms energy: -72.450709 where: bonds (distance) C4'-P energy: -13.526 bonds (distance) P-C4' energy: -16.964 flat angles C4'-P-C4' energy: -17.939 flat angles P-C4'-P energy: -9.724 tors. eta vs tors. theta energy: -14.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -207.068189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.068189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.150063 (E_RNA) where: Base-Base interactions energy: -138.657 where: short stacking energy: -60.674 Base-Backbone interact. energy: -0.185 local terms energy: -68.308260 where: bonds (distance) C4'-P energy: -14.987 bonds (distance) P-C4' energy: -17.119 flat angles C4'-P-C4' energy: -10.994 flat angles P-C4'-P energy: -10.783 tors. eta vs tors. theta energy: -14.425 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -169.199762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.199762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.885744 (E_RNA) where: Base-Base interactions energy: -105.866 where: short stacking energy: -42.862 Base-Backbone interact. energy: 0.751 local terms energy: -64.770386 where: bonds (distance) C4'-P energy: -12.032 bonds (distance) P-C4' energy: -17.266 flat angles C4'-P-C4' energy: -10.020 flat angles P-C4'-P energy: -14.581 tors. eta vs tors. theta energy: -10.871 Dist. restrs. and SS energy: 0.686 (S_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: 242 Temperature: 1.150000 Total energy: -175.200613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.200613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.200773 (E_RNA) where: Base-Base interactions energy: -107.686 where: short stacking energy: -46.497 Base-Backbone interact. energy: -0.030 local terms energy: -67.485314 where: bonds (distance) C4'-P energy: -15.745 bonds (distance) P-C4' energy: -15.908 flat angles C4'-P-C4' energy: -14.125 flat angles P-C4'-P energy: -7.203 tors. eta vs tors. theta energy: -14.503 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: 7, replica: 4 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -182.971604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.971604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.035718 (E_RNA) where: Base-Base interactions energy: -123.535 where: short stacking energy: -54.664 Base-Backbone interact. energy: 0.216 local terms energy: -59.717201 where: bonds (distance) C4'-P energy: -12.812 bonds (distance) P-C4' energy: -13.052 flat angles C4'-P-C4' energy: -14.322 flat angles P-C4'-P energy: -8.225 tors. eta vs tors. theta energy: -11.307 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: 5 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -147.662487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.662487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.662487 (E_RNA) where: Base-Base interactions energy: -83.715 where: short stacking energy: -41.133 Base-Backbone interact. energy: -0.178 local terms energy: -63.769089 where: bonds (distance) C4'-P energy: -17.197 bonds (distance) P-C4' energy: -15.625 flat angles C4'-P-C4' energy: -9.763 flat angles P-C4'-P energy: -7.040 tors. eta vs tors. theta energy: -14.143 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: 9, replica: 3 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -134.956643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.956643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.956643 (E_RNA) where: Base-Base interactions energy: -76.162 where: short stacking energy: -39.950 Base-Backbone interact. energy: -0.080 local terms energy: -58.714890 where: bonds (distance) C4'-P energy: -18.407 bonds (distance) P-C4' energy: -13.997 flat angles C4'-P-C4' energy: -13.499 flat angles P-C4'-P energy: -7.535 tors. eta vs tors. theta energy: -5.276 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: 10, replica: 1 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -121.518491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.518491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.518491 (E_RNA) where: Base-Base interactions energy: -62.475 where: short stacking energy: -27.190 Base-Backbone interact. energy: -0.651 local terms energy: -58.391773 where: bonds (distance) C4'-P energy: -8.360 bonds (distance) P-C4' energy: -17.738 flat angles C4'-P-C4' energy: -14.757 flat angles P-C4'-P energy: -12.210 tors. eta vs tors. theta energy: -5.327 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: 1, replica: 2 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -243.201448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.201448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.911187 (E_RNA) where: Base-Base interactions energy: -169.398 where: short stacking energy: -61.877 Base-Backbone interact. energy: -0.270 local terms energy: -75.243187 where: bonds (distance) C4'-P energy: -13.815 bonds (distance) P-C4' energy: -18.049 flat angles C4'-P-C4' energy: -15.973 flat angles P-C4'-P energy: -10.040 tors. eta vs tors. theta energy: -17.366 Dist. restrs. and SS energy: 1.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -195.795182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.795182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.904245 (E_RNA) where: Base-Base interactions energy: -120.677 where: short stacking energy: -52.648 Base-Backbone interact. energy: -0.243 local terms energy: -74.983492 where: bonds (distance) C4'-P energy: -17.235 bonds (distance) P-C4' energy: -15.815 flat angles C4'-P-C4' energy: -17.401 flat angles P-C4'-P energy: -10.525 tors. eta vs tors. theta energy: -14.008 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: 3, replica: 7 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -201.126461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.126461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.126461 (E_RNA) where: Base-Base interactions energy: -138.338 where: short stacking energy: -57.563 Base-Backbone interact. energy: -0.285 local terms energy: -62.503452 where: bonds (distance) C4'-P energy: -14.266 bonds (distance) P-C4' energy: -16.106 flat angles C4'-P-C4' energy: -11.902 flat angles P-C4'-P energy: -8.252 tors. eta vs tors. theta energy: -11.977 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: 4, replica: 10 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -212.018875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.018875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.972599 (E_RNA) where: Base-Base interactions energy: -150.894 where: short stacking energy: -57.927 Base-Backbone interact. energy: -0.264 local terms energy: -61.814880 where: bonds (distance) C4'-P energy: -11.627 bonds (distance) P-C4' energy: -11.529 flat angles C4'-P-C4' energy: -11.552 flat angles P-C4'-P energy: -11.942 tors. eta vs tors. theta energy: -15.164 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -168.394676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.394676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.889108 (E_RNA) where: Base-Base interactions energy: -110.118 where: short stacking energy: -42.512 Base-Backbone interact. energy: 1.123 local terms energy: -59.894358 where: bonds (distance) C4'-P energy: -15.028 bonds (distance) P-C4' energy: -17.699 flat angles C4'-P-C4' energy: -14.377 flat angles P-C4'-P energy: -7.209 tors. eta vs tors. theta energy: -5.582 Dist. restrs. and SS energy: 0.494 (S_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: -177.521883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.521883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.549236 (E_RNA) where: Base-Base interactions energy: -118.355 where: short stacking energy: -55.963 Base-Backbone interact. energy: -0.227 local terms energy: -58.967154 where: bonds (distance) C4'-P energy: -14.453 bonds (distance) P-C4' energy: -10.749 flat angles C4'-P-C4' energy: -15.289 flat angles P-C4'-P energy: -4.887 tors. eta vs tors. theta energy: -13.590 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -161.488339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.488339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.768944 (E_RNA) where: Base-Base interactions energy: -101.133 where: short stacking energy: -45.740 Base-Backbone interact. energy: 1.352 local terms energy: -62.987093 where: bonds (distance) C4'-P energy: -14.156 bonds (distance) P-C4' energy: -15.554 flat angles C4'-P-C4' energy: -14.817 flat angles P-C4'-P energy: -8.211 tors. eta vs tors. theta energy: -10.249 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -147.928135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.928135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.945902 (E_RNA) where: Base-Base interactions energy: -81.129 where: short stacking energy: -44.416 Base-Backbone interact. energy: -0.030 local terms energy: -66.787372 where: bonds (distance) C4'-P energy: -14.212 bonds (distance) P-C4' energy: -16.861 flat angles C4'-P-C4' energy: -15.417 flat angles P-C4'-P energy: -8.091 tors. eta vs tors. theta energy: -12.207 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: 5 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -145.680737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.680737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.449723 (E_RNA) where: Base-Base interactions energy: -92.459 where: short stacking energy: -27.751 Base-Backbone interact. energy: -0.367 local terms energy: -53.623483 where: bonds (distance) C4'-P energy: -9.452 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -11.377 flat angles P-C4'-P energy: -12.755 tors. eta vs tors. theta energy: -3.647 Dist. restrs. and SS energy: 0.769 (S_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: 243 Temperature: 1.350000 Total energy: -119.235150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.235150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.237444 (E_RNA) where: Base-Base interactions energy: -66.284 where: short stacking energy: -28.239 Base-Backbone interact. energy: -0.348 local terms energy: -52.605742 where: bonds (distance) C4'-P energy: -14.599 bonds (distance) P-C4' energy: -14.386 flat angles C4'-P-C4' energy: -9.707 flat angles P-C4'-P energy: -9.041 tors. eta vs tors. theta energy: -4.872 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -234.263466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.263466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.704862 (E_RNA) where: Base-Base interactions energy: -160.520 where: short stacking energy: -60.515 Base-Backbone interact. energy: -0.063 local terms energy: -76.121997 where: bonds (distance) C4'-P energy: -15.681 bonds (distance) P-C4' energy: -17.189 flat angles C4'-P-C4' energy: -13.422 flat angles P-C4'-P energy: -14.477 tors. eta vs tors. theta energy: -15.353 Dist. restrs. and SS energy: 2.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -192.031280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.031280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.032858 (E_RNA) where: Base-Base interactions energy: -124.080 where: short stacking energy: -65.524 Base-Backbone interact. energy: -0.020 local terms energy: -67.933139 where: bonds (distance) C4'-P energy: -12.325 bonds (distance) P-C4' energy: -11.425 flat angles C4'-P-C4' energy: -13.980 flat angles P-C4'-P energy: -13.247 tors. eta vs tors. theta energy: -16.956 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -217.014593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.014593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.433565 (E_RNA) where: Base-Base interactions energy: -146.801 where: short stacking energy: -56.700 Base-Backbone interact. energy: -0.309 local terms energy: -71.323374 where: bonds (distance) C4'-P energy: -17.649 bonds (distance) P-C4' energy: -17.287 flat angles C4'-P-C4' energy: -16.742 flat angles P-C4'-P energy: -8.290 tors. eta vs tors. theta energy: -11.356 Dist. restrs. and SS energy: 1.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -200.782304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.782304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.806313 (E_RNA) where: Base-Base interactions energy: -135.255 where: short stacking energy: -58.882 Base-Backbone interact. energy: -0.220 local terms energy: -65.331404 where: bonds (distance) C4'-P energy: -15.032 bonds (distance) P-C4' energy: -16.616 flat angles C4'-P-C4' energy: -14.102 flat angles P-C4'-P energy: -4.156 tors. eta vs tors. theta energy: -15.426 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: 244 Temperature: 1.100000 Total energy: -170.915202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.915202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.728442 (E_RNA) where: Base-Base interactions energy: -109.804 where: short stacking energy: -45.469 Base-Backbone interact. energy: -0.897 local terms energy: -62.027631 where: bonds (distance) C4'-P energy: -12.333 bonds (distance) P-C4' energy: -15.674 flat angles C4'-P-C4' energy: -14.037 flat angles P-C4'-P energy: -10.071 tors. eta vs tors. theta energy: -9.913 Dist. restrs. and SS energy: 1.813 (S_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: -148.532142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.532142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.539520 (E_RNA) where: Base-Base interactions energy: -88.122 where: short stacking energy: -46.032 Base-Backbone interact. energy: -0.274 local terms energy: -60.143702 where: bonds (distance) C4'-P energy: -15.092 bonds (distance) P-C4' energy: -13.896 flat angles C4'-P-C4' energy: -16.254 flat angles P-C4'-P energy: -6.150 tors. eta vs tors. theta energy: -8.751 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: 9 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -139.794682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.794682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.822864 (E_RNA) where: Base-Base interactions energy: -85.084 where: short stacking energy: -37.332 Base-Backbone interact. energy: -0.452 local terms energy: -54.286846 where: bonds (distance) C4'-P energy: -11.699 bonds (distance) P-C4' energy: -18.552 flat angles C4'-P-C4' energy: -12.498 flat angles P-C4'-P energy: -7.964 tors. eta vs tors. theta energy: -3.573 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -149.720497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.720497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.720497 (E_RNA) where: Base-Base interactions energy: -83.033 where: short stacking energy: -47.465 Base-Backbone interact. energy: -0.047 local terms energy: -66.640796 where: bonds (distance) C4'-P energy: -18.692 bonds (distance) P-C4' energy: -12.849 flat angles C4'-P-C4' energy: -15.341 flat angles P-C4'-P energy: -9.622 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: 9, replica: 5 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -146.282460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.282460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.282460 (E_RNA) where: Base-Base interactions energy: -84.539 where: short stacking energy: -41.123 Base-Backbone interact. energy: -0.939 local terms energy: -60.803604 where: bonds (distance) C4'-P energy: -16.025 bonds (distance) P-C4' energy: -9.832 flat angles C4'-P-C4' energy: -15.071 flat angles P-C4'-P energy: -11.715 tors. eta vs tors. theta energy: -8.159 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: 10, replica: 1 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -130.265543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.265543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.281601 (E_RNA) where: Base-Base interactions energy: -76.765 where: short stacking energy: -39.439 Base-Backbone interact. energy: 0.032 local terms energy: -53.548151 where: bonds (distance) C4'-P energy: -11.527 bonds (distance) P-C4' energy: -14.874 flat angles C4'-P-C4' energy: -12.571 flat angles P-C4'-P energy: -8.104 tors. eta vs tors. theta energy: -6.472 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -241.404234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.404234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.682855 (E_RNA) where: Base-Base interactions energy: -172.724 where: short stacking energy: -66.825 Base-Backbone interact. energy: -0.320 local terms energy: -69.639163 where: bonds (distance) C4'-P energy: -14.209 bonds (distance) P-C4' energy: -17.066 flat angles C4'-P-C4' energy: -15.575 flat angles P-C4'-P energy: -9.413 tors. eta vs tors. theta energy: -13.376 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -225.235888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.235888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.849573 (E_RNA) where: Base-Base interactions energy: -155.109 where: short stacking energy: -65.182 Base-Backbone interact. energy: -0.266 local terms energy: -71.474522 where: bonds (distance) C4'-P energy: -15.906 bonds (distance) P-C4' energy: -15.724 flat angles C4'-P-C4' energy: -16.190 flat angles P-C4'-P energy: -10.696 tors. eta vs tors. theta energy: -12.959 Dist. restrs. and SS energy: 1.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -173.973422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.973422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.980820 (E_RNA) where: Base-Base interactions energy: -103.879 where: short stacking energy: -56.304 Base-Backbone interact. energy: -0.037 local terms energy: -70.064730 where: bonds (distance) C4'-P energy: -13.981 bonds (distance) P-C4' energy: -12.354 flat angles C4'-P-C4' energy: -15.763 flat angles P-C4'-P energy: -13.486 tors. eta vs tors. theta energy: -14.481 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: 245 Temperature: 1.050000 Total energy: -197.282815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.282815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.309347 (E_RNA) where: Base-Base interactions energy: -133.200 where: short stacking energy: -52.992 Base-Backbone interact. energy: 0.381 local terms energy: -64.490181 where: bonds (distance) C4'-P energy: -15.464 bonds (distance) P-C4' energy: -13.548 flat angles C4'-P-C4' energy: -13.664 flat angles P-C4'-P energy: -9.358 tors. eta vs tors. theta energy: -12.456 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: 6 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -174.512488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.512488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.065857 (E_RNA) where: Base-Base interactions energy: -117.944 where: short stacking energy: -53.939 Base-Backbone interact. energy: -0.230 local terms energy: -56.892815 where: bonds (distance) C4'-P energy: -13.364 bonds (distance) P-C4' energy: -14.975 flat angles C4'-P-C4' energy: -12.737 flat angles P-C4'-P energy: -10.303 tors. eta vs tors. theta energy: -5.514 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -136.256812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.256812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.346544 (E_RNA) where: Base-Base interactions energy: -83.951 where: short stacking energy: -36.997 Base-Backbone interact. energy: -0.776 local terms energy: -51.619296 where: bonds (distance) C4'-P energy: -14.177 bonds (distance) P-C4' energy: -13.998 flat angles C4'-P-C4' energy: -14.073 flat angles P-C4'-P energy: -6.767 tors. eta vs tors. theta energy: -2.605 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: 4 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -153.579720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.579720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.579720 (E_RNA) where: Base-Base interactions energy: -88.107 where: short stacking energy: -47.490 Base-Backbone interact. energy: -0.089 local terms energy: -65.383741 where: bonds (distance) C4'-P energy: -14.097 bonds (distance) P-C4' energy: -13.323 flat angles C4'-P-C4' energy: -11.236 flat angles P-C4'-P energy: -11.744 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: 8, replica: 5 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -133.649604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.649604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.758870 (E_RNA) where: Base-Base interactions energy: -83.596 where: short stacking energy: -41.336 Base-Backbone interact. energy: -0.786 local terms energy: -49.377141 where: bonds (distance) C4'-P energy: -12.276 bonds (distance) P-C4' energy: -13.478 flat angles C4'-P-C4' energy: -9.510 flat angles P-C4'-P energy: -9.720 tors. eta vs tors. theta energy: -4.394 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: 245 Temperature: 1.300000 Total energy: -137.677106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.677106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.677106 (E_RNA) where: Base-Base interactions energy: -76.584 where: short stacking energy: -46.095 Base-Backbone interact. energy: -0.098 local terms energy: -60.995717 where: bonds (distance) C4'-P energy: -17.257 bonds (distance) P-C4' energy: -18.190 flat angles C4'-P-C4' energy: -14.034 flat angles P-C4'-P energy: -3.517 tors. eta vs tors. theta energy: -7.998 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -133.941190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.941190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.941190 (E_RNA) where: Base-Base interactions energy: -76.023 where: short stacking energy: -32.623 Base-Backbone interact. energy: -0.414 local terms energy: -57.504639 where: bonds (distance) C4'-P energy: -14.440 bonds (distance) P-C4' energy: -16.893 flat angles C4'-P-C4' energy: -12.726 flat angles P-C4'-P energy: -8.714 tors. eta vs tors. theta energy: -4.732 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: 1, replica: 2 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -235.525648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.525648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.417309 (E_RNA) where: Base-Base interactions energy: -163.864 where: short stacking energy: -68.969 Base-Backbone interact. energy: -0.260 local terms energy: -72.293761 where: bonds (distance) C4'-P energy: -14.639 bonds (distance) P-C4' energy: -15.684 flat angles C4'-P-C4' energy: -16.444 flat angles P-C4'-P energy: -12.256 tors. eta vs tors. theta energy: -13.270 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -227.206116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.206116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.673250 (E_RNA) where: Base-Base interactions energy: -161.179 where: short stacking energy: -56.831 Base-Backbone interact. energy: 0.542 local terms energy: -68.036697 where: bonds (distance) C4'-P energy: -14.366 bonds (distance) P-C4' energy: -17.992 flat angles C4'-P-C4' energy: -16.448 flat angles P-C4'-P energy: -7.761 tors. eta vs tors. theta energy: -11.470 Dist. restrs. and SS energy: 1.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -187.610188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.610188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.770525 (E_RNA) where: Base-Base interactions energy: -122.328 where: short stacking energy: -52.463 Base-Backbone interact. energy: 1.437 local terms energy: -66.879357 where: bonds (distance) C4'-P energy: -16.756 bonds (distance) P-C4' energy: -13.583 flat angles C4'-P-C4' energy: -18.299 flat angles P-C4'-P energy: -6.273 tors. eta vs tors. theta energy: -11.969 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: 4, replica: 8 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -174.715756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.715756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.781820 (E_RNA) where: Base-Base interactions energy: -98.892 where: short stacking energy: -59.226 Base-Backbone interact. energy: -0.019 local terms energy: -75.871511 where: bonds (distance) C4'-P energy: -16.320 bonds (distance) P-C4' energy: -17.481 flat angles C4'-P-C4' energy: -17.604 flat angles P-C4'-P energy: -9.345 tors. eta vs tors. theta energy: -15.122 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: 9 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -132.239950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.239950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.272810 (E_RNA) where: Base-Base interactions energy: -84.788 where: short stacking energy: -45.945 Base-Backbone interact. energy: -0.498 local terms energy: -46.987472 where: bonds (distance) C4'-P energy: -15.608 bonds (distance) P-C4' energy: -6.306 flat angles C4'-P-C4' energy: -14.951 flat angles P-C4'-P energy: -0.387 tors. eta vs tors. theta energy: -9.736 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: 246 Temperature: 1.150000 Total energy: -157.715493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.715493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.782191 (E_RNA) where: Base-Base interactions energy: -95.011 where: short stacking energy: -42.702 Base-Backbone interact. energy: -0.282 local terms energy: -62.490019 where: bonds (distance) C4'-P energy: -15.960 bonds (distance) P-C4' energy: -15.384 flat angles C4'-P-C4' energy: -10.827 flat angles P-C4'-P energy: -11.793 tors. eta vs tors. theta energy: -8.527 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -142.794552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.794552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.579833 (E_RNA) where: Base-Base interactions energy: -87.409 where: short stacking energy: -45.554 Base-Backbone interact. energy: -0.116 local terms energy: -57.054802 where: bonds (distance) C4'-P energy: -13.126 bonds (distance) P-C4' energy: -11.177 flat angles C4'-P-C4' energy: -16.925 flat angles P-C4'-P energy: -10.278 tors. eta vs tors. theta energy: -5.549 Dist. restrs. and SS energy: 1.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -143.777507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.777507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.914619 (E_RNA) where: Base-Base interactions energy: -83.719 where: short stacking energy: -49.831 Base-Backbone interact. energy: -0.042 local terms energy: -60.154168 where: bonds (distance) C4'-P energy: -13.130 bonds (distance) P-C4' energy: -18.609 flat angles C4'-P-C4' energy: -11.525 flat angles P-C4'-P energy: -7.008 tors. eta vs tors. theta energy: -9.882 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: 9, replica: 1 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -129.183480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.183480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.510853 (E_RNA) where: Base-Base interactions energy: -72.378 where: short stacking energy: -33.842 Base-Backbone interact. energy: -0.012 local terms energy: -57.121206 where: bonds (distance) C4'-P energy: -13.344 bonds (distance) P-C4' energy: -12.222 flat angles C4'-P-C4' energy: -13.294 flat angles P-C4'-P energy: -8.617 tors. eta vs tors. theta energy: -9.644 Dist. restrs. and SS energy: 0.327 (S_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: 246 Temperature: 1.350000 Total energy: -112.807956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.807956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.841135 (E_RNA) where: Base-Base interactions energy: -62.257 where: short stacking energy: -32.821 Base-Backbone interact. energy: -0.135 local terms energy: -50.449611 where: bonds (distance) C4'-P energy: -12.062 bonds (distance) P-C4' energy: -11.226 flat angles C4'-P-C4' energy: -9.353 flat angles P-C4'-P energy: -9.052 tors. eta vs tors. theta energy: -8.757 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -239.486481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.486481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.996010 (E_RNA) where: Base-Base interactions energy: -166.191 where: short stacking energy: -65.659 Base-Backbone interact. energy: -0.277 local terms energy: -74.528018 where: bonds (distance) C4'-P energy: -14.967 bonds (distance) P-C4' energy: -15.661 flat angles C4'-P-C4' energy: -18.390 flat angles P-C4'-P energy: -10.399 tors. eta vs tors. theta energy: -15.111 Dist. restrs. and SS energy: 1.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -193.033220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.033220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.067827 (E_RNA) where: Base-Base interactions energy: -123.018 where: short stacking energy: -64.418 Base-Backbone interact. energy: -0.601 local terms energy: -69.449397 where: bonds (distance) C4'-P energy: -13.666 bonds (distance) P-C4' energy: -11.052 flat angles C4'-P-C4' energy: -17.408 flat angles P-C4'-P energy: -8.708 tors. eta vs tors. theta energy: -18.615 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: 10 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -228.298634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.298634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.401692 (E_RNA) where: Base-Base interactions energy: -163.670 where: short stacking energy: -62.810 Base-Backbone interact. energy: -0.592 local terms energy: -66.139091 where: bonds (distance) C4'-P energy: -13.745 bonds (distance) P-C4' energy: -11.090 flat angles C4'-P-C4' energy: -17.271 flat angles P-C4'-P energy: -8.324 tors. eta vs tors. theta energy: -15.710 Dist. restrs. and SS energy: 2.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -164.119913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.119913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.197379 (E_RNA) where: Base-Base interactions energy: -98.899 where: short stacking energy: -49.288 Base-Backbone interact. energy: -0.884 local terms energy: -64.414573 where: bonds (distance) C4'-P energy: -11.456 bonds (distance) P-C4' energy: -16.139 flat angles C4'-P-C4' energy: -13.135 flat angles P-C4'-P energy: -13.084 tors. eta vs tors. theta energy: -10.600 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -164.149636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.149636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.194945 (E_RNA) where: Base-Base interactions energy: -98.256 where: short stacking energy: -42.373 Base-Backbone interact. energy: -0.320 local terms energy: -65.618678 where: bonds (distance) C4'-P energy: -13.515 bonds (distance) P-C4' energy: -17.249 flat angles C4'-P-C4' energy: -14.099 flat angles P-C4'-P energy: -11.807 tors. eta vs tors. theta energy: -8.949 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: 6 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -162.254667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.254667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.288772 (E_RNA) where: Base-Base interactions energy: -107.093 where: short stacking energy: -41.406 Base-Backbone interact. energy: -0.640 local terms energy: -54.555871 where: bonds (distance) C4'-P energy: -10.825 bonds (distance) P-C4' energy: -15.408 flat angles C4'-P-C4' energy: -9.429 flat angles P-C4'-P energy: -9.294 tors. eta vs tors. theta energy: -9.600 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: 4 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -152.407453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.407453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.861414 (E_RNA) where: Base-Base interactions energy: -93.073 where: short stacking energy: -46.003 Base-Backbone interact. energy: -0.182 local terms energy: -59.606793 where: bonds (distance) C4'-P energy: -10.735 bonds (distance) P-C4' energy: -13.972 flat angles C4'-P-C4' energy: -15.805 flat angles P-C4'-P energy: -10.284 tors. eta vs tors. theta energy: -8.811 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -150.615027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.615027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.615027 (E_RNA) where: Base-Base interactions energy: -89.243 where: short stacking energy: -39.101 Base-Backbone interact. energy: -0.235 local terms energy: -61.136448 where: bonds (distance) C4'-P energy: -13.619 bonds (distance) P-C4' energy: -15.043 flat angles C4'-P-C4' energy: -14.136 flat angles P-C4'-P energy: -11.017 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: 9, replica: 1 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -136.377170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.377170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.315088 (E_RNA) where: Base-Base interactions energy: -88.113 where: short stacking energy: -50.913 Base-Backbone interact. energy: -0.004 local terms energy: -49.197443 where: bonds (distance) C4'-P energy: -9.986 bonds (distance) P-C4' energy: -8.278 flat angles C4'-P-C4' energy: -12.124 flat angles P-C4'-P energy: -10.527 tors. eta vs tors. theta energy: -8.283 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -142.485857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.485857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.700910 (E_RNA) where: Base-Base interactions energy: -103.797 where: short stacking energy: -46.312 Base-Backbone interact. energy: -0.463 local terms energy: -38.440952 where: bonds (distance) C4'-P energy: -12.789 bonds (distance) P-C4' energy: -12.215 flat angles C4'-P-C4' energy: -5.417 flat angles P-C4'-P energy: 1.886 tors. eta vs tors. theta energy: -9.906 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: 2 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -235.468509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.468509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.295857 (E_RNA) where: Base-Base interactions energy: -163.641 where: short stacking energy: -62.365 Base-Backbone interact. energy: -0.263 local terms energy: -73.392119 where: bonds (distance) C4'-P energy: -15.683 bonds (distance) P-C4' energy: -13.505 flat angles C4'-P-C4' energy: -16.510 flat angles P-C4'-P energy: -13.884 tors. eta vs tors. theta energy: -13.809 Dist. restrs. and SS energy: 1.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -201.398049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.398049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.444169 (E_RNA) where: Base-Base interactions energy: -134.370 where: short stacking energy: -50.735 Base-Backbone interact. energy: -0.712 local terms energy: -66.362187 where: bonds (distance) C4'-P energy: -12.413 bonds (distance) P-C4' energy: -19.317 flat angles C4'-P-C4' energy: -13.892 flat angles P-C4'-P energy: -5.653 tors. eta vs tors. theta energy: -15.087 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: 8 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -157.900628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.900628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.208825 (E_RNA) where: Base-Base interactions energy: -96.141 where: short stacking energy: -43.026 Base-Backbone interact. energy: -0.946 local terms energy: -61.121166 where: bonds (distance) C4'-P energy: -16.528 bonds (distance) P-C4' energy: -12.897 flat angles C4'-P-C4' energy: -16.983 flat angles P-C4'-P energy: -11.204 tors. eta vs tors. theta energy: -3.510 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -225.405035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.405035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.949959 (E_RNA) where: Base-Base interactions energy: -162.368 where: short stacking energy: -60.278 Base-Backbone interact. energy: -0.293 local terms energy: -64.288970 where: bonds (distance) C4'-P energy: -9.067 bonds (distance) P-C4' energy: -16.335 flat angles C4'-P-C4' energy: -17.670 flat angles P-C4'-P energy: -8.410 tors. eta vs tors. theta energy: -12.807 Dist. restrs. and SS energy: 1.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -164.452354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.452354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.798341 (E_RNA) where: Base-Base interactions energy: -105.454 where: short stacking energy: -41.339 Base-Backbone interact. energy: -0.402 local terms energy: -59.942904 where: bonds (distance) C4'-P energy: -17.753 bonds (distance) P-C4' energy: -12.816 flat angles C4'-P-C4' energy: -12.916 flat angles P-C4'-P energy: -11.021 tors. eta vs tors. theta energy: -5.437 Dist. restrs. and SS energy: 1.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -177.066504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.066504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.102884 (E_RNA) where: Base-Base interactions energy: -111.398 where: short stacking energy: -48.954 Base-Backbone interact. energy: -0.284 local terms energy: -65.421170 where: bonds (distance) C4'-P energy: -14.026 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -11.497 flat angles P-C4'-P energy: -10.370 tors. eta vs tors. theta energy: -10.673 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: 5 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -151.824448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.824448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.824448 (E_RNA) where: Base-Base interactions energy: -92.018 where: short stacking energy: -49.900 Base-Backbone interact. energy: -0.081 local terms energy: -59.725238 where: bonds (distance) C4'-P energy: -10.598 bonds (distance) P-C4' energy: -17.152 flat angles C4'-P-C4' energy: -13.748 flat angles P-C4'-P energy: -7.676 tors. eta vs tors. theta energy: -10.551 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -139.845922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.845922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.881083 (E_RNA) where: Base-Base interactions energy: -84.068 where: short stacking energy: -39.556 Base-Backbone interact. energy: -0.968 local terms energy: -54.844977 where: bonds (distance) C4'-P energy: -16.872 bonds (distance) P-C4' energy: -11.952 flat angles C4'-P-C4' energy: -12.548 flat angles P-C4'-P energy: -1.904 tors. eta vs tors. theta energy: -11.569 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -124.987994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.987994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.009110 (E_RNA) where: Base-Base interactions energy: -71.376 where: short stacking energy: -30.652 Base-Backbone interact. energy: -0.347 local terms energy: -53.285327 where: bonds (distance) C4'-P energy: -14.556 bonds (distance) P-C4' energy: -15.858 flat angles C4'-P-C4' energy: -12.527 flat angles P-C4'-P energy: -7.909 tors. eta vs tors. theta energy: -2.435 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: 248 Temperature: 1.350000 Total energy: -132.994589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.994589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.994589 (E_RNA) where: Base-Base interactions energy: -77.663 where: short stacking energy: -37.404 Base-Backbone interact. energy: -0.717 local terms energy: -54.615063 where: bonds (distance) C4'-P energy: -13.117 bonds (distance) P-C4' energy: -11.755 flat angles C4'-P-C4' energy: -13.505 flat angles P-C4'-P energy: -11.518 tors. eta vs tors. theta energy: -4.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -240.005136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.005136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.582430 (E_RNA) where: Base-Base interactions energy: -164.683 where: short stacking energy: -60.237 Base-Backbone interact. energy: -0.383 local terms energy: -76.516513 where: bonds (distance) C4'-P energy: -17.869 bonds (distance) P-C4' energy: -17.604 flat angles C4'-P-C4' energy: -14.341 flat angles P-C4'-P energy: -10.814 tors. eta vs tors. theta energy: -15.887 Dist. restrs. and SS energy: 1.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -194.081579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.081579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.081579 (E_RNA) where: Base-Base interactions energy: -121.064 where: short stacking energy: -52.560 Base-Backbone interact. energy: -1.071 local terms energy: -71.946332 where: bonds (distance) C4'-P energy: -17.285 bonds (distance) P-C4' energy: -14.555 flat angles C4'-P-C4' energy: -15.435 flat angles P-C4'-P energy: -9.434 tors. eta vs tors. theta energy: -15.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -163.775644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.775644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.906162 (E_RNA) where: Base-Base interactions energy: -102.820 where: short stacking energy: -43.427 Base-Backbone interact. energy: -0.045 local terms energy: -61.041823 where: bonds (distance) C4'-P energy: -17.003 bonds (distance) P-C4' energy: -15.167 flat angles C4'-P-C4' energy: -14.664 flat angles P-C4'-P energy: -6.327 tors. eta vs tors. theta energy: -7.881 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: 10 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -224.762630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.762630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.117300 (E_RNA) where: Base-Base interactions energy: -163.961 where: short stacking energy: -61.019 Base-Backbone interact. energy: -0.777 local terms energy: -61.379194 where: bonds (distance) C4'-P energy: -10.736 bonds (distance) P-C4' energy: -16.343 flat angles C4'-P-C4' energy: -12.194 flat angles P-C4'-P energy: -6.243 tors. eta vs tors. theta energy: -15.862 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -174.437983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.437983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.548023 (E_RNA) where: Base-Base interactions energy: -110.625 where: short stacking energy: -35.214 Base-Backbone interact. energy: -0.211 local terms energy: -64.711659 where: bonds (distance) C4'-P energy: -17.385 bonds (distance) P-C4' energy: -17.865 flat angles C4'-P-C4' energy: -16.490 flat angles P-C4'-P energy: -5.023 tors. eta vs tors. theta energy: -7.949 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -177.350166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.350166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.920306 (E_RNA) where: Base-Base interactions energy: -108.929 where: short stacking energy: -42.181 Base-Backbone interact. energy: -0.724 local terms energy: -68.267487 where: bonds (distance) C4'-P energy: -11.484 bonds (distance) P-C4' energy: -14.793 flat angles C4'-P-C4' energy: -18.391 flat angles P-C4'-P energy: -12.062 tors. eta vs tors. theta energy: -11.537 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -145.423773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.423773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.272041 (E_RNA) where: Base-Base interactions energy: -80.546 where: short stacking energy: -43.020 Base-Backbone interact. energy: -0.032 local terms energy: -65.693774 where: bonds (distance) C4'-P energy: -14.892 bonds (distance) P-C4' energy: -11.716 flat angles C4'-P-C4' energy: -15.815 flat angles P-C4'-P energy: -10.033 tors. eta vs tors. theta energy: -13.238 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -129.211185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.211185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.229305 (E_RNA) where: Base-Base interactions energy: -78.891 where: short stacking energy: -40.930 Base-Backbone interact. energy: 0.215 local terms energy: -50.552815 where: bonds (distance) C4'-P energy: -14.771 bonds (distance) P-C4' energy: -10.519 flat angles C4'-P-C4' energy: -10.793 flat angles P-C4'-P energy: -10.768 tors. eta vs tors. theta energy: -3.701 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: 4 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -136.559083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.559083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.600170 (E_RNA) where: Base-Base interactions energy: -72.219 where: short stacking energy: -36.521 Base-Backbone interact. energy: -0.105 local terms energy: -64.276259 where: bonds (distance) C4'-P energy: -17.282 bonds (distance) P-C4' energy: -18.514 flat angles C4'-P-C4' energy: -11.723 flat angles P-C4'-P energy: -10.439 tors. eta vs tors. theta energy: -6.319 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: 249 Temperature: 1.350000 Total energy: -144.640238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.640238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.837443 (E_RNA) where: Base-Base interactions energy: -82.877 where: short stacking energy: -38.924 Base-Backbone interact. energy: -0.138 local terms energy: -61.822584 where: bonds (distance) C4'-P energy: -13.449 bonds (distance) P-C4' energy: -12.399 flat angles C4'-P-C4' energy: -10.809 flat angles P-C4'-P energy: -10.539 tors. eta vs tors. theta energy: -14.627 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: 1, replica: 2 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -237.207007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.207007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.195152 (E_RNA) where: Base-Base interactions energy: -165.239 where: short stacking energy: -67.483 Base-Backbone interact. energy: -0.271 local terms energy: -73.685388 where: bonds (distance) C4'-P energy: -16.266 bonds (distance) P-C4' energy: -16.463 flat angles C4'-P-C4' energy: -15.371 flat angles P-C4'-P energy: -9.850 tors. eta vs tors. theta energy: -15.735 Dist. restrs. and SS energy: 1.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -185.096858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.096858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.096858 (E_RNA) where: Base-Base interactions energy: -107.667 where: short stacking energy: -56.198 Base-Backbone interact. energy: -0.037 local terms energy: -77.393348 where: bonds (distance) C4'-P energy: -14.283 bonds (distance) P-C4' energy: -17.296 flat angles C4'-P-C4' energy: -17.916 flat angles P-C4'-P energy: -12.477 tors. eta vs tors. theta energy: -15.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -226.997316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.997316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.882640 (E_RNA) where: Base-Base interactions energy: -154.634 where: short stacking energy: -60.882 Base-Backbone interact. energy: -0.392 local terms energy: -73.856315 where: bonds (distance) C4'-P energy: -16.444 bonds (distance) P-C4' energy: -13.911 flat angles C4'-P-C4' energy: -13.773 flat angles P-C4'-P energy: -10.788 tors. eta vs tors. theta energy: -18.941 Dist. restrs. and SS energy: 1.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -171.908488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.908488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.911612 (E_RNA) where: Base-Base interactions energy: -99.249 where: short stacking energy: -54.164 Base-Backbone interact. energy: -0.033 local terms energy: -72.629926 where: bonds (distance) C4'-P energy: -17.090 bonds (distance) P-C4' energy: -17.150 flat angles C4'-P-C4' energy: -11.554 flat angles P-C4'-P energy: -11.764 tors. eta vs tors. theta energy: -15.072 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -192.675498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.675498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.697011 (E_RNA) where: Base-Base interactions energy: -127.373 where: short stacking energy: -43.287 Base-Backbone interact. energy: 0.092 local terms energy: -65.415491 where: bonds (distance) C4'-P energy: -14.640 bonds (distance) P-C4' energy: -13.936 flat angles C4'-P-C4' energy: -17.232 flat angles P-C4'-P energy: -6.968 tors. eta vs tors. theta energy: -12.641 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: 9 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -162.348898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.348898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.360627 (E_RNA) where: Base-Base interactions energy: -103.524 where: short stacking energy: -37.274 Base-Backbone interact. energy: 1.083 local terms energy: -59.918714 where: bonds (distance) C4'-P energy: -15.075 bonds (distance) P-C4' energy: -11.675 flat angles C4'-P-C4' energy: -17.251 flat angles P-C4'-P energy: -8.480 tors. eta vs tors. theta energy: -7.438 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: 3 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -146.519393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.519393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.784850 (E_RNA) where: Base-Base interactions energy: -83.339 where: short stacking energy: -32.534 Base-Backbone interact. energy: -0.399 local terms energy: -63.046303 where: bonds (distance) C4'-P energy: -12.395 bonds (distance) P-C4' energy: -13.482 flat angles C4'-P-C4' energy: -16.839 flat angles P-C4'-P energy: -10.466 tors. eta vs tors. theta energy: -9.864 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: 8, replica: 5 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -144.649627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.649627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.236643 (E_RNA) where: Base-Base interactions energy: -93.452 where: short stacking energy: -44.259 Base-Backbone interact. energy: -0.080 local terms energy: -51.704755 where: bonds (distance) C4'-P energy: -10.732 bonds (distance) P-C4' energy: -14.072 flat angles C4'-P-C4' energy: -14.353 flat angles P-C4'-P energy: -2.334 tors. eta vs tors. theta energy: -10.214 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -128.724614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.724614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.738560 (E_RNA) where: Base-Base interactions energy: -74.080 where: short stacking energy: -34.569 Base-Backbone interact. energy: -0.343 local terms energy: -57.315879 where: bonds (distance) C4'-P energy: -13.845 bonds (distance) P-C4' energy: -17.065 flat angles C4'-P-C4' energy: -14.355 flat angles P-C4'-P energy: -3.684 tors. eta vs tors. theta energy: -8.367 Dist. restrs. and SS energy: 3.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -133.967427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.967427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.132644 (E_RNA) where: Base-Base interactions energy: -74.130 where: short stacking energy: -29.699 Base-Backbone interact. energy: 0.246 local terms energy: -60.248582 where: bonds (distance) C4'-P energy: -14.974 bonds (distance) P-C4' energy: -12.556 flat angles C4'-P-C4' energy: -16.151 flat angles P-C4'-P energy: -8.758 tors. eta vs tors. theta energy: -7.809 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: 2 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -240.560675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.560675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.475731 (E_RNA) where: Base-Base interactions energy: -163.344 where: short stacking energy: -69.791 Base-Backbone interact. energy: 0.125 local terms energy: -79.256703 where: bonds (distance) C4'-P energy: -16.259 bonds (distance) P-C4' energy: -20.026 flat angles C4'-P-C4' energy: -16.356 flat angles P-C4'-P energy: -7.491 tors. eta vs tors. theta energy: -19.126 Dist. restrs. and SS energy: 1.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -222.353910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.353910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.998568 (E_RNA) where: Base-Base interactions energy: -149.727 where: short stacking energy: -55.502 Base-Backbone interact. energy: -0.510 local terms energy: -73.761289 where: bonds (distance) C4'-P energy: -13.431 bonds (distance) P-C4' energy: -17.541 flat angles C4'-P-C4' energy: -18.247 flat angles P-C4'-P energy: -12.138 tors. eta vs tors. theta energy: -12.404 Dist. restrs. and SS energy: 1.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -177.827451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.827451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.895602 (E_RNA) where: Base-Base interactions energy: -108.130 where: short stacking energy: -45.980 Base-Backbone interact. energy: -0.008 local terms energy: -69.758317 where: bonds (distance) C4'-P energy: -15.439 bonds (distance) P-C4' energy: -16.174 flat angles C4'-P-C4' energy: -14.770 flat angles P-C4'-P energy: -12.625 tors. eta vs tors. theta energy: -10.750 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: 6 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -188.847924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.847924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.863781 (E_RNA) where: Base-Base interactions energy: -123.170 where: short stacking energy: -46.863 Base-Backbone interact. energy: -0.708 local terms energy: -64.986254 where: bonds (distance) C4'-P energy: -14.802 bonds (distance) P-C4' energy: -13.522 flat angles C4'-P-C4' energy: -16.737 flat angles P-C4'-P energy: -7.244 tors. eta vs tors. theta energy: -12.681 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: 251 Temperature: 1.100000 Total energy: -156.227911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.227911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.251308 (E_RNA) where: Base-Base interactions energy: -94.059 where: short stacking energy: -49.895 Base-Backbone interact. energy: -0.020 local terms energy: -62.171889 where: bonds (distance) C4'-P energy: -11.353 bonds (distance) P-C4' energy: -16.622 flat angles C4'-P-C4' energy: -16.747 flat angles P-C4'-P energy: -8.073 tors. eta vs tors. theta energy: -9.377 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: 251 Temperature: 1.150000 Total energy: -155.914211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.914211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.920439 (E_RNA) where: Base-Base interactions energy: -98.351 where: short stacking energy: -48.433 Base-Backbone interact. energy: -0.042 local terms energy: -57.527449 where: bonds (distance) C4'-P energy: -12.116 bonds (distance) P-C4' energy: -13.434 flat angles C4'-P-C4' energy: -14.074 flat angles P-C4'-P energy: -5.747 tors. eta vs tors. theta energy: -12.157 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -145.112384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.112384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.473505 (E_RNA) where: Base-Base interactions energy: -85.065 where: short stacking energy: -39.291 Base-Backbone interact. energy: -0.172 local terms energy: -60.236285 where: bonds (distance) C4'-P energy: -15.164 bonds (distance) P-C4' energy: -16.047 flat angles C4'-P-C4' energy: -14.248 flat angles P-C4'-P energy: -9.570 tors. eta vs tors. theta energy: -5.208 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -148.156672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.156672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.156672 (E_RNA) where: Base-Base interactions energy: -91.571 where: short stacking energy: -46.980 Base-Backbone interact. energy: -0.078 local terms energy: -56.508060 where: bonds (distance) C4'-P energy: -9.063 bonds (distance) P-C4' energy: -16.883 flat angles C4'-P-C4' energy: -6.765 flat angles P-C4'-P energy: -11.948 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: 9, replica: 5 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -140.867133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.867133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.414076 (E_RNA) where: Base-Base interactions energy: -81.703 where: short stacking energy: -41.419 Base-Backbone interact. energy: -0.244 local terms energy: -59.467027 where: bonds (distance) C4'-P energy: -15.257 bonds (distance) P-C4' energy: -16.093 flat angles C4'-P-C4' energy: -10.961 flat angles P-C4'-P energy: -11.286 tors. eta vs tors. theta energy: -5.870 Dist. restrs. and SS energy: 0.547 (S_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: 251 Temperature: 1.350000 Total energy: -123.739998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.739998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.026718 (E_RNA) where: Base-Base interactions energy: -69.819 where: short stacking energy: -34.881 Base-Backbone interact. energy: -0.054 local terms energy: -55.153480 where: bonds (distance) C4'-P energy: -16.709 bonds (distance) P-C4' energy: -9.244 flat angles C4'-P-C4' energy: -12.962 flat angles P-C4'-P energy: -8.223 tors. eta vs tors. theta energy: -8.016 Dist. restrs. and SS energy: 1.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -238.900757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.900757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.317570 (E_RNA) where: Base-Base interactions energy: -172.823 where: short stacking energy: -59.229 Base-Backbone interact. energy: -0.443 local terms energy: -67.051897 where: bonds (distance) C4'-P energy: -12.531 bonds (distance) P-C4' energy: -12.343 flat angles C4'-P-C4' energy: -15.426 flat angles P-C4'-P energy: -9.277 tors. eta vs tors. theta energy: -17.475 Dist. restrs. and SS energy: 1.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -239.351599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.351599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.237873 (E_RNA) where: Base-Base interactions energy: -167.559 where: short stacking energy: -67.210 Base-Backbone interact. energy: -0.239 local terms energy: -73.439701 where: bonds (distance) C4'-P energy: -15.853 bonds (distance) P-C4' energy: -16.085 flat angles C4'-P-C4' energy: -16.348 flat angles P-C4'-P energy: -11.004 tors. eta vs tors. theta energy: -14.150 Dist. restrs. and SS energy: 1.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -178.313137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.313137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.587533 (E_RNA) where: Base-Base interactions energy: -108.772 where: short stacking energy: -53.955 Base-Backbone interact. energy: -0.992 local terms energy: -68.823358 where: bonds (distance) C4'-P energy: -15.795 bonds (distance) P-C4' energy: -15.852 flat angles C4'-P-C4' energy: -14.363 flat angles P-C4'-P energy: -9.887 tors. eta vs tors. theta energy: -12.926 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: 4, replica: 6 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -172.529871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.529871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.568291 (E_RNA) where: Base-Base interactions energy: -109.345 where: short stacking energy: -45.108 Base-Backbone interact. energy: -0.076 local terms energy: -63.147260 where: bonds (distance) C4'-P energy: -14.553 bonds (distance) P-C4' energy: -18.830 flat angles C4'-P-C4' energy: -11.605 flat angles P-C4'-P energy: -8.158 tors. eta vs tors. theta energy: -10.001 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: 252 Temperature: 1.100000 Total energy: -159.759695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.759695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.766665 (E_RNA) where: Base-Base interactions energy: -103.116 where: short stacking energy: -43.619 Base-Backbone interact. energy: -0.253 local terms energy: -56.397961 where: bonds (distance) C4'-P energy: -8.886 bonds (distance) P-C4' energy: -13.350 flat angles C4'-P-C4' energy: -13.288 flat angles P-C4'-P energy: -10.376 tors. eta vs tors. theta energy: -10.499 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -150.770687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.770687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.770687 (E_RNA) where: Base-Base interactions energy: -92.346 where: short stacking energy: -43.717 Base-Backbone interact. energy: -0.137 local terms energy: -58.287508 where: bonds (distance) C4'-P energy: -12.490 bonds (distance) P-C4' energy: -15.709 flat angles C4'-P-C4' energy: -13.492 flat angles P-C4'-P energy: -9.179 tors. eta vs tors. theta energy: -7.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -151.917590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.917590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.031095 (E_RNA) where: Base-Base interactions energy: -84.158 where: short stacking energy: -40.728 Base-Backbone interact. energy: -0.097 local terms energy: -67.776087 where: bonds (distance) C4'-P energy: -15.285 bonds (distance) P-C4' energy: -16.565 flat angles C4'-P-C4' energy: -17.140 flat angles P-C4'-P energy: -8.712 tors. eta vs tors. theta energy: -10.074 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: 9 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -140.474480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.474480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.474480 (E_RNA) where: Base-Base interactions energy: -78.194 where: short stacking energy: -42.449 Base-Backbone interact. energy: -0.002 local terms energy: -62.278833 where: bonds (distance) C4'-P energy: -13.488 bonds (distance) P-C4' energy: -15.255 flat angles C4'-P-C4' energy: -12.651 flat angles P-C4'-P energy: -9.360 tors. eta vs tors. theta energy: -11.524 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: 4 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -130.696998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.696998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.696998 (E_RNA) where: Base-Base interactions energy: -74.376 where: short stacking energy: -34.407 Base-Backbone interact. energy: 0.109 local terms energy: -56.429775 where: bonds (distance) C4'-P energy: -11.915 bonds (distance) P-C4' energy: -9.190 flat angles C4'-P-C4' energy: -17.967 flat angles P-C4'-P energy: -9.289 tors. eta vs tors. theta energy: -8.069 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: 10, replica: 5 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -132.653810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.653810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.653810 (E_RNA) where: Base-Base interactions energy: -74.411 where: short stacking energy: -38.960 Base-Backbone interact. energy: -0.004 local terms energy: -58.238921 where: bonds (distance) C4'-P energy: -13.700 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -9.642 flat angles P-C4'-P energy: -8.784 tors. eta vs tors. theta energy: -10.699 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: 10 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -233.513854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.513854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.493337 (E_RNA) where: Base-Base interactions energy: -163.776 where: short stacking energy: -60.355 Base-Backbone interact. energy: -0.248 local terms energy: -70.469718 where: bonds (distance) C4'-P energy: -13.038 bonds (distance) P-C4' energy: -17.571 flat angles C4'-P-C4' energy: -15.085 flat angles P-C4'-P energy: -8.012 tors. eta vs tors. theta energy: -16.764 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -241.647697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.647697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.486744 (E_RNA) where: Base-Base interactions energy: -173.477 where: short stacking energy: -68.066 Base-Backbone interact. energy: -0.328 local terms energy: -69.682001 where: bonds (distance) C4'-P energy: -15.662 bonds (distance) P-C4' energy: -18.474 flat angles C4'-P-C4' energy: -14.016 flat angles P-C4'-P energy: -6.330 tors. eta vs tors. theta energy: -15.200 Dist. restrs. and SS energy: 1.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -187.484262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.484262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.484262 (E_RNA) where: Base-Base interactions energy: -125.007 where: short stacking energy: -48.216 Base-Backbone interact. energy: -0.186 local terms energy: -62.291555 where: bonds (distance) C4'-P energy: -13.343 bonds (distance) P-C4' energy: -13.767 flat angles C4'-P-C4' energy: -14.128 flat angles P-C4'-P energy: -11.194 tors. eta vs tors. theta energy: -9.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -181.212340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.212340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.212340 (E_RNA) where: Base-Base interactions energy: -104.089 where: short stacking energy: -57.297 Base-Backbone interact. energy: -0.021 local terms energy: -77.103148 where: bonds (distance) C4'-P energy: -13.928 bonds (distance) P-C4' energy: -17.354 flat angles C4'-P-C4' energy: -17.791 flat angles P-C4'-P energy: -14.455 tors. eta vs tors. theta energy: -13.576 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: 5, replica: 6 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -152.170985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.170985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.188441 (E_RNA) where: Base-Base interactions energy: -93.285 where: short stacking energy: -49.747 Base-Backbone interact. energy: -0.152 local terms energy: -58.751979 where: bonds (distance) C4'-P energy: -12.188 bonds (distance) P-C4' energy: -11.269 flat angles C4'-P-C4' energy: -17.644 flat angles P-C4'-P energy: -11.144 tors. eta vs tors. theta energy: -6.507 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -162.030465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.030465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.837392 (E_RNA) where: Base-Base interactions energy: -99.386 where: short stacking energy: -36.874 Base-Backbone interact. energy: -0.136 local terms energy: -63.315044 where: bonds (distance) C4'-P energy: -15.009 bonds (distance) P-C4' energy: -14.698 flat angles C4'-P-C4' energy: -16.343 flat angles P-C4'-P energy: -10.824 tors. eta vs tors. theta energy: -6.440 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -148.141466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.141466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.141466 (E_RNA) where: Base-Base interactions energy: -98.673 where: short stacking energy: -42.009 Base-Backbone interact. energy: -0.198 local terms energy: -49.271262 where: bonds (distance) C4'-P energy: -10.925 bonds (distance) P-C4' energy: -11.114 flat angles C4'-P-C4' energy: -10.429 flat angles P-C4'-P energy: -8.901 tors. eta vs tors. theta energy: -7.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -142.394987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.394987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.350796 (E_RNA) where: Base-Base interactions energy: -82.463 where: short stacking energy: -45.479 Base-Backbone interact. energy: -0.115 local terms energy: -60.773049 where: bonds (distance) C4'-P energy: -13.567 bonds (distance) P-C4' energy: -15.165 flat angles C4'-P-C4' energy: -12.675 flat angles P-C4'-P energy: -9.983 tors. eta vs tors. theta energy: -9.383 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -142.481352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.481352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.472669 (E_RNA) where: Base-Base interactions energy: -86.931 where: short stacking energy: -49.564 Base-Backbone interact. energy: -0.180 local terms energy: -56.362065 where: bonds (distance) C4'-P energy: -12.536 bonds (distance) P-C4' energy: -11.739 flat angles C4'-P-C4' energy: -14.310 flat angles P-C4'-P energy: -9.406 tors. eta vs tors. theta energy: -8.371 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -130.940211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.940211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.750370 (E_RNA) where: Base-Base interactions energy: -77.366 where: short stacking energy: -41.617 Base-Backbone interact. energy: -0.137 local terms energy: -56.246925 where: bonds (distance) C4'-P energy: -7.444 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -12.453 flat angles P-C4'-P energy: -10.129 tors. eta vs tors. theta energy: -7.859 Dist. restrs. and SS energy: 2.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -240.491463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.491463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.079094 (E_RNA) where: Base-Base interactions energy: -163.915 where: short stacking energy: -64.749 Base-Backbone interact. energy: -0.234 local terms energy: -77.929977 where: bonds (distance) C4'-P energy: -19.127 bonds (distance) P-C4' energy: -15.004 flat angles C4'-P-C4' energy: -15.381 flat angles P-C4'-P energy: -13.600 tors. eta vs tors. theta energy: -14.817 Dist. restrs. and SS energy: 1.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -242.224396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.224396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.930402 (E_RNA) where: Base-Base interactions energy: -167.265 where: short stacking energy: -63.336 Base-Backbone interact. energy: -0.206 local terms energy: -76.459416 where: bonds (distance) C4'-P energy: -14.010 bonds (distance) P-C4' energy: -15.660 flat angles C4'-P-C4' energy: -14.577 flat angles P-C4'-P energy: -14.467 tors. eta vs tors. theta energy: -17.746 Dist. restrs. and SS energy: 1.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -196.798691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.798691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.893252 (E_RNA) where: Base-Base interactions energy: -120.390 where: short stacking energy: -57.505 Base-Backbone interact. energy: -0.130 local terms energy: -76.373125 where: bonds (distance) C4'-P energy: -15.210 bonds (distance) P-C4' energy: -19.059 flat angles C4'-P-C4' energy: -19.133 flat angles P-C4'-P energy: -10.908 tors. eta vs tors. theta energy: -12.063 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: 254 Temperature: 1.050000 Total energy: -160.801174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.801174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.801174 (E_RNA) where: Base-Base interactions energy: -97.903 where: short stacking energy: -54.635 Base-Backbone interact. energy: -0.397 local terms energy: -62.501623 where: bonds (distance) C4'-P energy: -12.164 bonds (distance) P-C4' energy: -11.062 flat angles C4'-P-C4' energy: -14.656 flat angles P-C4'-P energy: -11.434 tors. eta vs tors. theta energy: -13.186 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -160.575548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.575548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.644133 (E_RNA) where: Base-Base interactions energy: -98.325 where: short stacking energy: -47.421 Base-Backbone interact. energy: -1.462 local terms energy: -60.856609 where: bonds (distance) C4'-P energy: -12.917 bonds (distance) P-C4' energy: -15.497 flat angles C4'-P-C4' energy: -15.943 flat angles P-C4'-P energy: -10.037 tors. eta vs tors. theta energy: -6.463 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -163.473310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.473310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.473310 (E_RNA) where: Base-Base interactions energy: -104.875 where: short stacking energy: -38.593 Base-Backbone interact. energy: -0.495 local terms energy: -58.103591 where: bonds (distance) C4'-P energy: -13.679 bonds (distance) P-C4' energy: -13.620 flat angles C4'-P-C4' energy: -15.479 flat angles P-C4'-P energy: -5.416 tors. eta vs tors. theta energy: -9.910 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: 254 Temperature: 1.200000 Total energy: -161.821841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.821841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.874106 (E_RNA) where: Base-Base interactions energy: -96.868 where: short stacking energy: -37.931 Base-Backbone interact. energy: -0.085 local terms energy: -64.920784 where: bonds (distance) C4'-P energy: -17.447 bonds (distance) P-C4' energy: -12.238 flat angles C4'-P-C4' energy: -14.804 flat angles P-C4'-P energy: -10.710 tors. eta vs tors. theta energy: -9.722 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: 8 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -157.582578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.582578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.582578 (E_RNA) where: Base-Base interactions energy: -95.100 where: short stacking energy: -49.957 Base-Backbone interact. energy: -0.291 local terms energy: -62.190878 where: bonds (distance) C4'-P energy: -13.463 bonds (distance) P-C4' energy: -18.158 flat angles C4'-P-C4' energy: -12.294 flat angles P-C4'-P energy: -8.246 tors. eta vs tors. theta energy: -10.029 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: 9, replica: 4 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -139.965981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.965981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.965981 (E_RNA) where: Base-Base interactions energy: -77.567 where: short stacking energy: -38.111 Base-Backbone interact. energy: 0.295 local terms energy: -62.694012 where: bonds (distance) C4'-P energy: -14.810 bonds (distance) P-C4' energy: -17.162 flat angles C4'-P-C4' energy: -14.027 flat angles P-C4'-P energy: -6.029 tors. eta vs tors. theta energy: -10.666 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: 10, replica: 5 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -141.058566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.058566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.156405 (E_RNA) where: Base-Base interactions energy: -83.778 where: short stacking energy: -37.004 Base-Backbone interact. energy: -0.283 local terms energy: -57.096084 where: bonds (distance) C4'-P energy: -12.925 bonds (distance) P-C4' energy: -16.407 flat angles C4'-P-C4' energy: -16.938 flat angles P-C4'-P energy: -5.334 tors. eta vs tors. theta energy: -5.492 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -238.384341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.384341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.928142 (E_RNA) where: Base-Base interactions energy: -171.960 where: short stacking energy: -64.086 Base-Backbone interact. energy: -0.217 local terms energy: -68.751437 where: bonds (distance) C4'-P energy: -13.824 bonds (distance) P-C4' energy: -15.852 flat angles C4'-P-C4' energy: -13.819 flat angles P-C4'-P energy: -10.091 tors. eta vs tors. theta energy: -15.166 Dist. restrs. and SS energy: 2.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -235.853488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.853488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.788420 (E_RNA) where: Base-Base interactions energy: -169.960 where: short stacking energy: -61.739 Base-Backbone interact. energy: -0.354 local terms energy: -67.475180 where: bonds (distance) C4'-P energy: -16.709 bonds (distance) P-C4' energy: -17.673 flat angles C4'-P-C4' energy: -8.652 flat angles P-C4'-P energy: -9.917 tors. eta vs tors. theta energy: -14.525 Dist. restrs. and SS energy: 1.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -202.302562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.302562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.302562 (E_RNA) where: Base-Base interactions energy: -132.995 where: short stacking energy: -49.207 Base-Backbone interact. energy: -0.231 local terms energy: -69.076602 where: bonds (distance) C4'-P energy: -14.937 bonds (distance) P-C4' energy: -17.717 flat angles C4'-P-C4' energy: -17.307 flat angles P-C4'-P energy: -10.154 tors. eta vs tors. theta energy: -8.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -170.573430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.573430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.573430 (E_RNA) where: Base-Base interactions energy: -111.203 where: short stacking energy: -45.432 Base-Backbone interact. energy: -0.490 local terms energy: -58.880742 where: bonds (distance) C4'-P energy: -13.862 bonds (distance) P-C4' energy: -14.515 flat angles C4'-P-C4' energy: -15.817 flat angles P-C4'-P energy: -8.172 tors. eta vs tors. theta energy: -6.516 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: 5, replica: 3 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -163.297413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.297413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.306266 (E_RNA) where: Base-Base interactions energy: -95.061 where: short stacking energy: -50.971 Base-Backbone interact. energy: 0.381 local terms energy: -68.626541 where: bonds (distance) C4'-P energy: -14.215 bonds (distance) P-C4' energy: -19.066 flat angles C4'-P-C4' energy: -12.679 flat angles P-C4'-P energy: -8.355 tors. eta vs tors. theta energy: -14.311 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: 9 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -142.069063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.069063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.069063 (E_RNA) where: Base-Base interactions energy: -83.669 where: short stacking energy: -39.020 Base-Backbone interact. energy: -0.869 local terms energy: -57.530807 where: bonds (distance) C4'-P energy: -12.519 bonds (distance) P-C4' energy: -16.180 flat angles C4'-P-C4' energy: -15.516 flat angles P-C4'-P energy: -8.561 tors. eta vs tors. theta energy: -4.754 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -143.523047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.523047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.523047 (E_RNA) where: Base-Base interactions energy: -87.648 where: short stacking energy: -49.657 Base-Backbone interact. energy: -0.419 local terms energy: -55.456493 where: bonds (distance) C4'-P energy: -9.859 bonds (distance) P-C4' energy: -11.667 flat angles C4'-P-C4' energy: -14.237 flat angles P-C4'-P energy: -11.117 tors. eta vs tors. theta energy: -8.576 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: 8, replica: 4 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -149.828481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.828481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.021969 (E_RNA) where: Base-Base interactions energy: -78.925 where: short stacking energy: -40.599 Base-Backbone interact. energy: -0.084 local terms energy: -71.013445 where: bonds (distance) C4'-P energy: -17.881 bonds (distance) P-C4' energy: -15.738 flat angles C4'-P-C4' energy: -16.284 flat angles P-C4'-P energy: -8.818 tors. eta vs tors. theta energy: -12.293 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: 9, replica: 8 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -137.632591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.632591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.301097 (E_RNA) where: Base-Base interactions energy: -77.833 where: short stacking energy: -41.154 Base-Backbone interact. energy: -0.173 local terms energy: -60.295564 where: bonds (distance) C4'-P energy: -15.174 bonds (distance) P-C4' energy: -12.936 flat angles C4'-P-C4' energy: -18.456 flat angles P-C4'-P energy: -5.279 tors. eta vs tors. theta energy: -8.450 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: 10, replica: 5 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -126.762515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.762515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.978653 (E_RNA) where: Base-Base interactions energy: -74.874 where: short stacking energy: -29.499 Base-Backbone interact. energy: -1.399 local terms energy: -50.704786 where: bonds (distance) C4'-P energy: -11.861 bonds (distance) P-C4' energy: -15.287 flat angles C4'-P-C4' energy: -12.636 flat angles P-C4'-P energy: -10.233 tors. eta vs tors. theta energy: -0.688 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: 1, replica: 2 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -237.242189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.242189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.003128 (E_RNA) where: Base-Base interactions energy: -167.012 where: short stacking energy: -59.744 Base-Backbone interact. energy: -0.270 local terms energy: -71.720767 where: bonds (distance) C4'-P energy: -15.244 bonds (distance) P-C4' energy: -15.455 flat angles C4'-P-C4' energy: -15.982 flat angles P-C4'-P energy: -6.731 tors. eta vs tors. theta energy: -18.309 Dist. restrs. and SS energy: 1.761 (S_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: 256 Temperature: 0.950000 Total energy: -233.491463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.491463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.924081 (E_RNA) where: Base-Base interactions energy: -168.629 where: short stacking energy: -62.305 Base-Backbone interact. energy: -0.197 local terms energy: -66.098267 where: bonds (distance) C4'-P energy: -13.091 bonds (distance) P-C4' energy: -13.715 flat angles C4'-P-C4' energy: -18.013 flat angles P-C4'-P energy: -4.774 tors. eta vs tors. theta energy: -16.506 Dist. restrs. and SS energy: 1.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -201.046746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.046746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.046746 (E_RNA) where: Base-Base interactions energy: -130.463 where: short stacking energy: -59.040 Base-Backbone interact. energy: -0.511 local terms energy: -70.072907 where: bonds (distance) C4'-P energy: -14.837 bonds (distance) P-C4' energy: -16.271 flat angles C4'-P-C4' energy: -14.625 flat angles P-C4'-P energy: -11.169 tors. eta vs tors. theta energy: -13.172 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: 1 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -173.662014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.662014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.768023 (E_RNA) where: Base-Base interactions energy: -110.509 where: short stacking energy: -61.127 Base-Backbone interact. energy: -0.086 local terms energy: -63.172489 where: bonds (distance) C4'-P energy: -16.035 bonds (distance) P-C4' energy: -11.817 flat angles C4'-P-C4' energy: -14.790 flat angles P-C4'-P energy: -3.937 tors. eta vs tors. theta energy: -16.595 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: 9 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -168.016008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.016008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.025476 (E_RNA) where: Base-Base interactions energy: -99.758 where: short stacking energy: -42.899 Base-Backbone interact. energy: 1.187 local terms energy: -69.453791 where: bonds (distance) C4'-P energy: -12.572 bonds (distance) P-C4' energy: -16.364 flat angles C4'-P-C4' energy: -17.165 flat angles P-C4'-P energy: -14.506 tors. eta vs tors. theta energy: -8.847 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: 6, replica: 3 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -148.666614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.666614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.679377 (E_RNA) where: Base-Base interactions energy: -86.096 where: short stacking energy: -48.089 Base-Backbone interact. energy: -1.312 local terms energy: -61.271111 where: bonds (distance) C4'-P energy: -10.748 bonds (distance) P-C4' energy: -17.312 flat angles C4'-P-C4' energy: -13.242 flat angles P-C4'-P energy: -7.158 tors. eta vs tors. theta energy: -12.810 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: 256 Temperature: 1.200000 Total energy: -157.608550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.608550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.691231 (E_RNA) where: Base-Base interactions energy: -94.448 where: short stacking energy: -48.186 Base-Backbone interact. energy: 0.153 local terms energy: -63.396070 where: bonds (distance) C4'-P energy: -13.539 bonds (distance) P-C4' energy: -16.134 flat angles C4'-P-C4' energy: -10.679 flat angles P-C4'-P energy: -8.532 tors. eta vs tors. theta energy: -14.512 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: 8, replica: 6 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -140.627156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.627156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.627156 (E_RNA) where: Base-Base interactions energy: -81.487 where: short stacking energy: -41.908 Base-Backbone interact. energy: -0.186 local terms energy: -58.953918 where: bonds (distance) C4'-P energy: -12.383 bonds (distance) P-C4' energy: -12.411 flat angles C4'-P-C4' energy: -12.424 flat angles P-C4'-P energy: -11.677 tors. eta vs tors. theta energy: -10.059 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: 9, replica: 5 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -144.401327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.401327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.423114 (E_RNA) where: Base-Base interactions energy: -98.074 where: short stacking energy: -39.917 Base-Backbone interact. energy: -0.577 local terms energy: -45.771845 where: bonds (distance) C4'-P energy: -12.201 bonds (distance) P-C4' energy: -11.446 flat angles C4'-P-C4' energy: -10.800 flat angles P-C4'-P energy: -5.352 tors. eta vs tors. theta energy: -5.973 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: 256 Temperature: 1.350000 Total energy: -125.013594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.013594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.031948 (E_RNA) where: Base-Base interactions energy: -73.173 where: short stacking energy: -36.055 Base-Backbone interact. energy: -0.196 local terms energy: -51.663336 where: bonds (distance) C4'-P energy: -12.898 bonds (distance) P-C4' energy: -12.577 flat angles C4'-P-C4' energy: -11.270 flat angles P-C4'-P energy: -8.071 tors. eta vs tors. theta energy: -6.847 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: 257 Temperature: 0.900000 Total energy: -239.107477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.107477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.182561 (E_RNA) where: Base-Base interactions energy: -173.785 where: short stacking energy: -56.903 Base-Backbone interact. energy: -0.328 local terms energy: -66.069987 where: bonds (distance) C4'-P energy: -13.611 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -12.770 flat angles P-C4'-P energy: -8.524 tors. eta vs tors. theta energy: -15.977 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -233.623326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.623326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.139774 (E_RNA) where: Base-Base interactions energy: -162.253 where: short stacking energy: -66.653 Base-Backbone interact. energy: -0.156 local terms energy: -72.730751 where: bonds (distance) C4'-P energy: -13.583 bonds (distance) P-C4' energy: -15.639 flat angles C4'-P-C4' energy: -15.566 flat angles P-C4'-P energy: -12.058 tors. eta vs tors. theta energy: -15.884 Dist. restrs. and SS energy: 1.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -200.085734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.085734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.085734 (E_RNA) where: Base-Base interactions energy: -135.079 where: short stacking energy: -52.972 Base-Backbone interact. energy: -0.497 local terms energy: -64.510326 where: bonds (distance) C4'-P energy: -16.834 bonds (distance) P-C4' energy: -12.753 flat angles C4'-P-C4' energy: -7.876 flat angles P-C4'-P energy: -10.123 tors. eta vs tors. theta energy: -16.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -195.423988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.423988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.426010 (E_RNA) where: Base-Base interactions energy: -132.962 where: short stacking energy: -48.035 Base-Backbone interact. energy: -0.307 local terms energy: -62.156722 where: bonds (distance) C4'-P energy: -12.277 bonds (distance) P-C4' energy: -16.801 flat angles C4'-P-C4' energy: -17.448 flat angles P-C4'-P energy: -6.464 tors. eta vs tors. theta energy: -9.167 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: 257 Temperature: 1.100000 Total energy: -155.483311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.483311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.512091 (E_RNA) where: Base-Base interactions energy: -96.807 where: short stacking energy: -48.068 Base-Backbone interact. energy: 0.263 local terms energy: -58.968257 where: bonds (distance) C4'-P energy: -15.212 bonds (distance) P-C4' energy: -11.636 flat angles C4'-P-C4' energy: -8.674 flat angles P-C4'-P energy: -10.437 tors. eta vs tors. theta energy: -13.009 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: 257 Temperature: 1.150000 Total energy: -150.518529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.518529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.822920 (E_RNA) where: Base-Base interactions energy: -83.393 where: short stacking energy: -30.614 Base-Backbone interact. energy: 0.022 local terms energy: -67.452576 where: bonds (distance) C4'-P energy: -17.273 bonds (distance) P-C4' energy: -14.413 flat angles C4'-P-C4' energy: -16.635 flat angles P-C4'-P energy: -10.484 tors. eta vs tors. theta energy: -8.647 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -144.348578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.348578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.348578 (E_RNA) where: Base-Base interactions energy: -88.023 where: short stacking energy: -38.006 Base-Backbone interact. energy: 1.229 local terms energy: -57.555466 where: bonds (distance) C4'-P energy: -8.803 bonds (distance) P-C4' energy: -14.832 flat angles C4'-P-C4' energy: -14.913 flat angles P-C4'-P energy: -10.066 tors. eta vs tors. theta energy: -8.941 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: 5 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -156.819248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.819248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.819248 (E_RNA) where: Base-Base interactions energy: -100.482 where: short stacking energy: -47.648 Base-Backbone interact. energy: 0.602 local terms energy: -56.939131 where: bonds (distance) C4'-P energy: -18.370 bonds (distance) P-C4' energy: -11.927 flat angles C4'-P-C4' energy: -10.340 flat angles P-C4'-P energy: -4.822 tors. eta vs tors. theta energy: -11.479 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -122.919662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.919662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.019927 (E_RNA) where: Base-Base interactions energy: -67.510 where: short stacking energy: -24.821 Base-Backbone interact. energy: -0.609 local terms energy: -54.901092 where: bonds (distance) C4'-P energy: -15.348 bonds (distance) P-C4' energy: -14.718 flat angles C4'-P-C4' energy: -11.394 flat angles P-C4'-P energy: -7.831 tors. eta vs tors. theta energy: -5.610 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: 8 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -122.341045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.341045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.341045 (E_RNA) where: Base-Base interactions energy: -76.824 where: short stacking energy: -30.868 Base-Backbone interact. energy: 0.269 local terms energy: -45.786296 where: bonds (distance) C4'-P energy: -13.683 bonds (distance) P-C4' energy: -17.703 flat angles C4'-P-C4' energy: -4.106 flat angles P-C4'-P energy: -4.114 tors. eta vs tors. theta energy: -6.181 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: 1, replica: 10 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -238.064324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.064324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.284699 (E_RNA) where: Base-Base interactions energy: -169.390 where: short stacking energy: -64.405 Base-Backbone interact. energy: -0.302 local terms energy: -69.592873 where: bonds (distance) C4'-P energy: -13.906 bonds (distance) P-C4' energy: -15.783 flat angles C4'-P-C4' energy: -15.059 flat angles P-C4'-P energy: -8.917 tors. eta vs tors. theta energy: -15.928 Dist. restrs. and SS energy: 1.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -231.639166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.639166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.132011 (E_RNA) where: Base-Base interactions energy: -160.899 where: short stacking energy: -57.351 Base-Backbone interact. energy: 0.611 local terms energy: -72.844525 where: bonds (distance) C4'-P energy: -15.414 bonds (distance) P-C4' energy: -17.279 flat angles C4'-P-C4' energy: -17.334 flat angles P-C4'-P energy: -10.921 tors. eta vs tors. theta energy: -11.896 Dist. restrs. and SS energy: 1.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -202.696685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.696685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.697189 (E_RNA) where: Base-Base interactions energy: -131.448 where: short stacking energy: -58.899 Base-Backbone interact. energy: -0.312 local terms energy: -70.936854 where: bonds (distance) C4'-P energy: -14.362 bonds (distance) P-C4' energy: -17.059 flat angles C4'-P-C4' energy: -15.103 flat angles P-C4'-P energy: -9.076 tors. eta vs tors. theta energy: -15.337 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: 258 Temperature: 1.050000 Total energy: -188.388655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.388655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.388655 (E_RNA) where: Base-Base interactions energy: -119.509 where: short stacking energy: -56.682 Base-Backbone interact. energy: -0.158 local terms energy: -68.721620 where: bonds (distance) C4'-P energy: -15.493 bonds (distance) P-C4' energy: -14.483 flat angles C4'-P-C4' energy: -17.532 flat angles P-C4'-P energy: -8.968 tors. eta vs tors. theta energy: -12.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -158.060640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.060640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.105576 (E_RNA) where: Base-Base interactions energy: -100.036 where: short stacking energy: -49.399 Base-Backbone interact. energy: -0.158 local terms energy: -58.911806 where: bonds (distance) C4'-P energy: -14.038 bonds (distance) P-C4' energy: -13.907 flat angles C4'-P-C4' energy: -13.012 flat angles P-C4'-P energy: -7.141 tors. eta vs tors. theta energy: -10.813 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -141.458601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.458601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.480108 (E_RNA) where: Base-Base interactions energy: -86.786 where: short stacking energy: -45.359 Base-Backbone interact. energy: -0.066 local terms energy: -54.628209 where: bonds (distance) C4'-P energy: -11.189 bonds (distance) P-C4' energy: -14.056 flat angles C4'-P-C4' energy: -14.995 flat angles P-C4'-P energy: -10.411 tors. eta vs tors. theta energy: -3.977 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -154.043960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.043960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.162341 (E_RNA) where: Base-Base interactions energy: -81.923 where: short stacking energy: -51.856 Base-Backbone interact. energy: -0.114 local terms energy: -72.125362 where: bonds (distance) C4'-P energy: -16.399 bonds (distance) P-C4' energy: -14.110 flat angles C4'-P-C4' energy: -16.664 flat angles P-C4'-P energy: -10.117 tors. eta vs tors. theta energy: -14.835 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: 258 Temperature: 1.250000 Total energy: -137.503333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.503333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.077148 (E_RNA) where: Base-Base interactions energy: -74.233 where: short stacking energy: -35.964 Base-Backbone interact. energy: -1.580 local terms energy: -65.264352 where: bonds (distance) C4'-P energy: -11.795 bonds (distance) P-C4' energy: -18.368 flat angles C4'-P-C4' energy: -17.753 flat angles P-C4'-P energy: -8.642 tors. eta vs tors. theta energy: -8.707 Dist. restrs. and SS energy: 3.574 (S_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: 258 Temperature: 1.300000 Total energy: -125.064977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.064977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.187076 (E_RNA) where: Base-Base interactions energy: -74.720 where: short stacking energy: -30.658 Base-Backbone interact. energy: -0.479 local terms energy: -49.987718 where: bonds (distance) C4'-P energy: -6.518 bonds (distance) P-C4' energy: -17.545 flat angles C4'-P-C4' energy: -12.919 flat angles P-C4'-P energy: -5.467 tors. eta vs tors. theta energy: -7.539 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: 10, replica: 6 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -118.512919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.512919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.802686 (E_RNA) where: Base-Base interactions energy: -65.436 where: short stacking energy: -29.037 Base-Backbone interact. energy: 0.207 local terms energy: -53.573751 where: bonds (distance) C4'-P energy: -16.640 bonds (distance) P-C4' energy: -12.156 flat angles C4'-P-C4' energy: -16.518 flat angles P-C4'-P energy: -7.982 tors. eta vs tors. theta energy: -0.278 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -238.294102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.294102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.893839 (E_RNA) where: Base-Base interactions energy: -171.337 where: short stacking energy: -70.801 Base-Backbone interact. energy: -0.154 local terms energy: -68.403554 where: bonds (distance) C4'-P energy: -12.605 bonds (distance) P-C4' energy: -13.247 flat angles C4'-P-C4' energy: -14.483 flat angles P-C4'-P energy: -11.256 tors. eta vs tors. theta energy: -16.813 Dist. restrs. and SS energy: 1.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -218.964928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.964928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.587138 (E_RNA) where: Base-Base interactions energy: -144.803 where: short stacking energy: -60.410 Base-Backbone interact. energy: -0.134 local terms energy: -74.649948 where: bonds (distance) C4'-P energy: -14.638 bonds (distance) P-C4' energy: -14.524 flat angles C4'-P-C4' energy: -16.592 flat angles P-C4'-P energy: -12.698 tors. eta vs tors. theta energy: -16.199 Dist. restrs. and SS energy: 0.622 (S_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: 259 Temperature: 1.000000 Total energy: -218.282868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.282868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.122492 (E_RNA) where: Base-Base interactions energy: -144.968 where: short stacking energy: -60.323 Base-Backbone interact. energy: -0.325 local terms energy: -73.829829 where: bonds (distance) C4'-P energy: -17.066 bonds (distance) P-C4' energy: -11.232 flat angles C4'-P-C4' energy: -18.003 flat angles P-C4'-P energy: -10.524 tors. eta vs tors. theta energy: -17.005 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -191.174187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.174187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.174187 (E_RNA) where: Base-Base interactions energy: -124.707 where: short stacking energy: -48.535 Base-Backbone interact. energy: -0.319 local terms energy: -66.148498 where: bonds (distance) C4'-P energy: -14.909 bonds (distance) P-C4' energy: -17.879 flat angles C4'-P-C4' energy: -13.436 flat angles P-C4'-P energy: -8.294 tors. eta vs tors. theta energy: -11.630 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: 5, replica: 9 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -177.527011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.527011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.527011 (E_RNA) where: Base-Base interactions energy: -118.092 where: short stacking energy: -53.335 Base-Backbone interact. energy: -0.195 local terms energy: -59.240471 where: bonds (distance) C4'-P energy: -15.455 bonds (distance) P-C4' energy: -12.993 flat angles C4'-P-C4' energy: -11.232 flat angles P-C4'-P energy: -4.809 tors. eta vs tors. theta energy: -14.752 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -147.234664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.234664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.366630 (E_RNA) where: Base-Base interactions energy: -80.600 where: short stacking energy: -40.175 Base-Backbone interact. energy: -0.671 local terms energy: -66.095268 where: bonds (distance) C4'-P energy: -10.624 bonds (distance) P-C4' energy: -17.413 flat angles C4'-P-C4' energy: -14.643 flat angles P-C4'-P energy: -9.348 tors. eta vs tors. theta energy: -14.066 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: 4 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -142.427280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.427280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.427280 (E_RNA) where: Base-Base interactions energy: -81.588 where: short stacking energy: -38.820 Base-Backbone interact. energy: -0.138 local terms energy: -60.701826 where: bonds (distance) C4'-P energy: -12.603 bonds (distance) P-C4' energy: -18.880 flat angles C4'-P-C4' energy: -15.776 flat angles P-C4'-P energy: -4.375 tors. eta vs tors. theta energy: -9.068 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: 8, replica: 3 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -136.088359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.088359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.410043 (E_RNA) where: Base-Base interactions energy: -85.886 where: short stacking energy: -35.529 Base-Backbone interact. energy: -0.262 local terms energy: -50.262559 where: bonds (distance) C4'-P energy: -14.882 bonds (distance) P-C4' energy: -12.997 flat angles C4'-P-C4' energy: -8.154 flat angles P-C4'-P energy: -7.372 tors. eta vs tors. theta energy: -6.858 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -114.455610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.455610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.473564 (E_RNA) where: Base-Base interactions energy: -70.152 where: short stacking energy: -22.733 Base-Backbone interact. energy: -0.263 local terms energy: -44.059120 where: bonds (distance) C4'-P energy: -9.906 bonds (distance) P-C4' energy: -12.451 flat angles C4'-P-C4' energy: -10.318 flat angles P-C4'-P energy: -9.841 tors. eta vs tors. theta energy: -1.543 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: 6 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -126.306245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.306245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.333255 (E_RNA) where: Base-Base interactions energy: -71.893 where: short stacking energy: -35.576 Base-Backbone interact. energy: -0.186 local terms energy: -54.254606 where: bonds (distance) C4'-P energy: -10.163 bonds (distance) P-C4' energy: -16.931 flat angles C4'-P-C4' energy: -16.704 flat angles P-C4'-P energy: -5.091 tors. eta vs tors. theta energy: -5.365 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: 260 Temperature: 0.900000 Total energy: -214.878389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.878389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.886975 (E_RNA) where: Base-Base interactions energy: -142.411 where: short stacking energy: -58.596 Base-Backbone interact. energy: -0.223 local terms energy: -72.252721 where: bonds (distance) C4'-P energy: -14.214 bonds (distance) P-C4' energy: -18.644 flat angles C4'-P-C4' energy: -15.808 flat angles P-C4'-P energy: -8.995 tors. eta vs tors. theta energy: -14.592 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -231.687750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.687750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.203316 (E_RNA) where: Base-Base interactions energy: -159.694 where: short stacking energy: -63.195 Base-Backbone interact. energy: -0.269 local terms energy: -73.240073 where: bonds (distance) C4'-P energy: -14.044 bonds (distance) P-C4' energy: -12.770 flat angles C4'-P-C4' energy: -18.900 flat angles P-C4'-P energy: -10.903 tors. eta vs tors. theta energy: -16.623 Dist. restrs. and SS energy: 1.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -207.368553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.368553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.378274 (E_RNA) where: Base-Base interactions energy: -139.184 where: short stacking energy: -54.763 Base-Backbone interact. energy: -0.103 local terms energy: -68.091803 where: bonds (distance) C4'-P energy: -16.184 bonds (distance) P-C4' energy: -15.286 flat angles C4'-P-C4' energy: -17.708 flat angles P-C4'-P energy: -4.084 tors. eta vs tors. theta energy: -14.829 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: 4, replica: 2 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -216.026580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.026580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.531267 (E_RNA) where: Base-Base interactions energy: -144.804 where: short stacking energy: -61.049 Base-Backbone interact. energy: -0.372 local terms energy: -72.355825 where: bonds (distance) C4'-P energy: -14.017 bonds (distance) P-C4' energy: -16.205 flat angles C4'-P-C4' energy: -16.365 flat angles P-C4'-P energy: -10.325 tors. eta vs tors. theta energy: -15.444 Dist. restrs. and SS energy: 1.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -161.601904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.601904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.746403 (E_RNA) where: Base-Base interactions energy: -95.513 where: short stacking energy: -47.000 Base-Backbone interact. energy: -0.045 local terms energy: -67.187682 where: bonds (distance) C4'-P energy: -15.144 bonds (distance) P-C4' energy: -15.966 flat angles C4'-P-C4' energy: -13.979 flat angles P-C4'-P energy: -6.540 tors. eta vs tors. theta energy: -15.558 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -149.736940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.736940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.505293 (E_RNA) where: Base-Base interactions energy: -94.566 where: short stacking energy: -42.643 Base-Backbone interact. energy: -0.096 local terms energy: -56.842855 where: bonds (distance) C4'-P energy: -12.550 bonds (distance) P-C4' energy: -15.709 flat angles C4'-P-C4' energy: -14.176 flat angles P-C4'-P energy: -5.810 tors. eta vs tors. theta energy: -8.598 Dist. restrs. and SS energy: 1.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -142.830577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.830577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.882658 (E_RNA) where: Base-Base interactions energy: -83.151 where: short stacking energy: -39.355 Base-Backbone interact. energy: -0.079 local terms energy: -59.653101 where: bonds (distance) C4'-P energy: -11.915 bonds (distance) P-C4' energy: -15.263 flat angles C4'-P-C4' energy: -12.280 flat angles P-C4'-P energy: -11.930 tors. eta vs tors. theta energy: -8.265 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: 260 Temperature: 1.250000 Total energy: -136.906529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.906529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.906529 (E_RNA) where: Base-Base interactions energy: -75.948 where: short stacking energy: -39.435 Base-Backbone interact. energy: -0.133 local terms energy: -60.826177 where: bonds (distance) C4'-P energy: -13.120 bonds (distance) P-C4' energy: -18.444 flat angles C4'-P-C4' energy: -15.258 flat angles P-C4'-P energy: -12.996 tors. eta vs tors. theta energy: -1.008 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -132.006346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.006346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.179254 (E_RNA) where: Base-Base interactions energy: -72.350 where: short stacking energy: -33.675 Base-Backbone interact. energy: -0.116 local terms energy: -60.713155 where: bonds (distance) C4'-P energy: -15.182 bonds (distance) P-C4' energy: -14.333 flat angles C4'-P-C4' energy: -16.406 flat angles P-C4'-P energy: -7.514 tors. eta vs tors. theta energy: -7.277 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -127.466210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.466210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.527534 (E_RNA) where: Base-Base interactions energy: -64.913 where: short stacking energy: -33.983 Base-Backbone interact. energy: -0.168 local terms energy: -62.446861 where: bonds (distance) C4'-P energy: -14.988 bonds (distance) P-C4' energy: -11.342 flat angles C4'-P-C4' energy: -15.967 flat angles P-C4'-P energy: -13.498 tors. eta vs tors. theta energy: -6.652 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -212.950681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.950681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.950681 (E_RNA) where: Base-Base interactions energy: -139.590 where: short stacking energy: -53.373 Base-Backbone interact. energy: -0.714 local terms energy: -72.647079 where: bonds (distance) C4'-P energy: -16.341 bonds (distance) P-C4' energy: -16.761 flat angles C4'-P-C4' energy: -18.324 flat angles P-C4'-P energy: -8.526 tors. eta vs tors. theta energy: -12.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -219.279265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.279265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.989513 (E_RNA) where: Base-Base interactions energy: -147.342 where: short stacking energy: -60.678 Base-Backbone interact. energy: -0.166 local terms energy: -73.481481 where: bonds (distance) C4'-P energy: -15.876 bonds (distance) P-C4' energy: -12.536 flat angles C4'-P-C4' energy: -16.643 flat angles P-C4'-P energy: -11.798 tors. eta vs tors. theta energy: -16.628 Dist. restrs. and SS energy: 1.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -198.217229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.217229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.217229 (E_RNA) where: Base-Base interactions energy: -139.679 where: short stacking energy: -51.691 Base-Backbone interact. energy: -0.151 local terms energy: -58.386729 where: bonds (distance) C4'-P energy: -16.200 bonds (distance) P-C4' energy: -12.853 flat angles C4'-P-C4' energy: -13.686 flat angles P-C4'-P energy: -6.450 tors. eta vs tors. theta energy: -9.197 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: 2 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -218.041588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.041588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.431977 (E_RNA) where: Base-Base interactions energy: -148.520 where: short stacking energy: -53.029 Base-Backbone interact. energy: -0.348 local terms energy: -70.563692 where: bonds (distance) C4'-P energy: -14.065 bonds (distance) P-C4' energy: -16.199 flat angles C4'-P-C4' energy: -18.046 flat angles P-C4'-P energy: -9.201 tors. eta vs tors. theta energy: -13.053 Dist. restrs. and SS energy: 1.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -156.933344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.933344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.231338 (E_RNA) where: Base-Base interactions energy: -94.524 where: short stacking energy: -40.872 Base-Backbone interact. energy: -0.100 local terms energy: -62.606645 where: bonds (distance) C4'-P energy: -14.759 bonds (distance) P-C4' energy: -13.481 flat angles C4'-P-C4' energy: -12.357 flat angles P-C4'-P energy: -9.916 tors. eta vs tors. theta energy: -12.094 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: 6, replica: 9 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -152.132028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.132028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.226829 (E_RNA) where: Base-Base interactions energy: -88.851 where: short stacking energy: -42.239 Base-Backbone interact. energy: -0.040 local terms energy: -63.335805 where: bonds (distance) C4'-P energy: -12.412 bonds (distance) P-C4' energy: -16.294 flat angles C4'-P-C4' energy: -16.100 flat angles P-C4'-P energy: -1.975 tors. eta vs tors. theta energy: -16.555 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: 4 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -140.923603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.923603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.923603 (E_RNA) where: Base-Base interactions energy: -78.029 where: short stacking energy: -38.303 Base-Backbone interact. energy: -0.105 local terms energy: -62.789897 where: bonds (distance) C4'-P energy: -15.228 bonds (distance) P-C4' energy: -14.469 flat angles C4'-P-C4' energy: -18.121 flat angles P-C4'-P energy: -5.712 tors. eta vs tors. theta energy: -9.259 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: 8, replica: 6 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -130.893076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.893076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.902388 (E_RNA) where: Base-Base interactions energy: -74.449 where: short stacking energy: -37.121 Base-Backbone interact. energy: 0.142 local terms energy: -56.596318 where: bonds (distance) C4'-P energy: -13.245 bonds (distance) P-C4' energy: -13.995 flat angles C4'-P-C4' energy: -15.097 flat angles P-C4'-P energy: -7.425 tors. eta vs tors. theta energy: -6.834 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -130.495748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.495748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.495748 (E_RNA) where: Base-Base interactions energy: -76.156 where: short stacking energy: -38.981 Base-Backbone interact. energy: -0.606 local terms energy: -53.734349 where: bonds (distance) C4'-P energy: -8.277 bonds (distance) P-C4' energy: -14.074 flat angles C4'-P-C4' energy: -15.767 flat angles P-C4'-P energy: -11.576 tors. eta vs tors. theta energy: -4.039 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: 10, replica: 8 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -150.231687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.231687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.574756 (E_RNA) where: Base-Base interactions energy: -94.485 where: short stacking energy: -49.456 Base-Backbone interact. energy: -0.700 local terms energy: -55.389579 where: bonds (distance) C4'-P energy: -14.474 bonds (distance) P-C4' energy: -10.788 flat angles C4'-P-C4' energy: -13.183 flat angles P-C4'-P energy: -4.399 tors. eta vs tors. theta energy: -12.546 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -237.298739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.298739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.914460 (E_RNA) where: Base-Base interactions energy: -163.989 where: short stacking energy: -64.669 Base-Backbone interact. energy: -0.151 local terms energy: -74.774318 where: bonds (distance) C4'-P energy: -15.305 bonds (distance) P-C4' energy: -15.343 flat angles C4'-P-C4' energy: -18.382 flat angles P-C4'-P energy: -11.702 tors. eta vs tors. theta energy: -14.043 Dist. restrs. and SS energy: 1.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -206.548262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.548262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.663340 (E_RNA) where: Base-Base interactions energy: -143.920 where: short stacking energy: -51.194 Base-Backbone interact. energy: -0.303 local terms energy: -62.439914 where: bonds (distance) C4'-P energy: -15.136 bonds (distance) P-C4' energy: -11.154 flat angles C4'-P-C4' energy: -13.634 flat angles P-C4'-P energy: -9.342 tors. eta vs tors. theta energy: -13.174 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: 3, replica: 2 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -223.197762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.197762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.376978 (E_RNA) where: Base-Base interactions energy: -150.892 where: short stacking energy: -63.208 Base-Backbone interact. energy: -0.104 local terms energy: -73.381136 where: bonds (distance) C4'-P energy: -19.586 bonds (distance) P-C4' energy: -14.515 flat angles C4'-P-C4' energy: -12.447 flat angles P-C4'-P energy: -10.904 tors. eta vs tors. theta energy: -15.928 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -201.157790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.157790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.157790 (E_RNA) where: Base-Base interactions energy: -142.799 where: short stacking energy: -50.164 Base-Backbone interact. energy: -0.299 local terms energy: -58.059980 where: bonds (distance) C4'-P energy: -9.721 bonds (distance) P-C4' energy: -17.044 flat angles C4'-P-C4' energy: -18.075 flat angles P-C4'-P energy: -4.464 tors. eta vs tors. theta energy: -8.756 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: 5, replica: 5 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -166.187708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.187708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.187708 (E_RNA) where: Base-Base interactions energy: -100.675 where: short stacking energy: -50.564 Base-Backbone interact. energy: 0.342 local terms energy: -65.854275 where: bonds (distance) C4'-P energy: -13.323 bonds (distance) P-C4' energy: -14.146 flat angles C4'-P-C4' energy: -14.526 flat angles P-C4'-P energy: -8.749 tors. eta vs tors. theta energy: -15.110 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: 6, replica: 9 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -163.250768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.250768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.534568 (E_RNA) where: Base-Base interactions energy: -111.870 where: short stacking energy: -42.173 Base-Backbone interact. energy: -0.399 local terms energy: -51.266258 where: bonds (distance) C4'-P energy: -6.220 bonds (distance) P-C4' energy: -14.673 flat angles C4'-P-C4' energy: -16.092 flat angles P-C4'-P energy: -6.609 tors. eta vs tors. theta energy: -7.672 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: 7, replica: 6 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -144.933334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.933334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.145849 (E_RNA) where: Base-Base interactions energy: -88.985 where: short stacking energy: -37.000 Base-Backbone interact. energy: -0.386 local terms energy: -55.774558 where: bonds (distance) C4'-P energy: -13.373 bonds (distance) P-C4' energy: -9.008 flat angles C4'-P-C4' energy: -13.951 flat angles P-C4'-P energy: -12.063 tors. eta vs tors. theta energy: -7.380 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: 8, replica: 4 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -147.578333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.578333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.578333 (E_RNA) where: Base-Base interactions energy: -84.465 where: short stacking energy: -48.942 Base-Backbone interact. energy: 1.009 local terms energy: -64.121618 where: bonds (distance) C4'-P energy: -11.016 bonds (distance) P-C4' energy: -13.959 flat angles C4'-P-C4' energy: -11.526 flat angles P-C4'-P energy: -12.358 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: 9, replica: 3 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -140.387231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.387231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.387231 (E_RNA) where: Base-Base interactions energy: -84.294 where: short stacking energy: -32.349 Base-Backbone interact. energy: -0.556 local terms energy: -55.537241 where: bonds (distance) C4'-P energy: -12.155 bonds (distance) P-C4' energy: -15.268 flat angles C4'-P-C4' energy: -14.648 flat angles P-C4'-P energy: -8.558 tors. eta vs tors. theta energy: -4.908 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: 10, replica: 8 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -133.310008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.310008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.200712 (E_RNA) where: Base-Base interactions energy: -79.892 where: short stacking energy: -38.305 Base-Backbone interact. energy: -0.487 local terms energy: -53.821587 where: bonds (distance) C4'-P energy: -11.274 bonds (distance) P-C4' energy: -15.687 flat angles C4'-P-C4' energy: -11.994 flat angles P-C4'-P energy: -5.688 tors. eta vs tors. theta energy: -9.179 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -240.037457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.037457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.267386 (E_RNA) where: Base-Base interactions energy: -165.997 where: short stacking energy: -65.129 Base-Backbone interact. energy: -0.215 local terms energy: -75.055112 where: bonds (distance) C4'-P energy: -17.390 bonds (distance) P-C4' energy: -15.942 flat angles C4'-P-C4' energy: -15.722 flat angles P-C4'-P energy: -10.809 tors. eta vs tors. theta energy: -15.192 Dist. restrs. and SS energy: 1.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -211.789632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.789632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.789632 (E_RNA) where: Base-Base interactions energy: -142.317 where: short stacking energy: -61.787 Base-Backbone interact. energy: -0.612 local terms energy: -68.860733 where: bonds (distance) C4'-P energy: -16.077 bonds (distance) P-C4' energy: -12.444 flat angles C4'-P-C4' energy: -16.466 flat angles P-C4'-P energy: -6.550 tors. eta vs tors. theta energy: -17.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -220.419922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.419922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.000677 (E_RNA) where: Base-Base interactions energy: -145.276 where: short stacking energy: -64.852 Base-Backbone interact. energy: -0.795 local terms energy: -75.929780 where: bonds (distance) C4'-P energy: -15.414 bonds (distance) P-C4' energy: -16.470 flat angles C4'-P-C4' energy: -16.482 flat angles P-C4'-P energy: -13.265 tors. eta vs tors. theta energy: -14.300 Dist. restrs. and SS energy: 1.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -206.389923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.389923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.414145 (E_RNA) where: Base-Base interactions energy: -143.580 where: short stacking energy: -39.620 Base-Backbone interact. energy: 0.121 local terms energy: -62.955783 where: bonds (distance) C4'-P energy: -14.515 bonds (distance) P-C4' energy: -17.629 flat angles C4'-P-C4' energy: -14.958 flat angles P-C4'-P energy: -6.231 tors. eta vs tors. theta energy: -9.623 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: 5 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -155.527790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.527790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.527790 (E_RNA) where: Base-Base interactions energy: -84.062 where: short stacking energy: -44.791 Base-Backbone interact. energy: -2.058 local terms energy: -69.407998 where: bonds (distance) C4'-P energy: -17.661 bonds (distance) P-C4' energy: -14.170 flat angles C4'-P-C4' energy: -12.461 flat angles P-C4'-P energy: -13.491 tors. eta vs tors. theta energy: -11.626 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: 6, replica: 9 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -153.224398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.224398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.900375 (E_RNA) where: Base-Base interactions energy: -97.300 where: short stacking energy: -47.437 Base-Backbone interact. energy: -0.122 local terms energy: -56.479063 where: bonds (distance) C4'-P energy: -13.334 bonds (distance) P-C4' energy: -10.658 flat angles C4'-P-C4' energy: -11.672 flat angles P-C4'-P energy: -9.896 tors. eta vs tors. theta energy: -10.919 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -152.665613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.665613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.829362 (E_RNA) where: Base-Base interactions energy: -98.596 where: short stacking energy: -38.661 Base-Backbone interact. energy: -0.873 local terms energy: -53.360634 where: bonds (distance) C4'-P energy: -11.558 bonds (distance) P-C4' energy: -14.117 flat angles C4'-P-C4' energy: -15.873 flat angles P-C4'-P energy: -6.115 tors. eta vs tors. theta energy: -5.697 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: 8, replica: 3 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -146.754040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.754040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.491013 (E_RNA) where: Base-Base interactions energy: -91.929 where: short stacking energy: -41.428 Base-Backbone interact. energy: -0.025 local terms energy: -55.536622 where: bonds (distance) C4'-P energy: -8.405 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -15.258 flat angles P-C4'-P energy: -5.009 tors. eta vs tors. theta energy: -8.253 Dist. restrs. and SS energy: 0.737 (S_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: 263 Temperature: 1.300000 Total energy: -135.711328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.711328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.753218 (E_RNA) where: Base-Base interactions energy: -85.565 where: short stacking energy: -42.179 Base-Backbone interact. energy: -0.131 local terms energy: -50.057564 where: bonds (distance) C4'-P energy: -16.602 bonds (distance) P-C4' energy: -9.986 flat angles C4'-P-C4' energy: -11.008 flat angles P-C4'-P energy: -7.674 tors. eta vs tors. theta energy: -4.788 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -137.423889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.423889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.437637 (E_RNA) where: Base-Base interactions energy: -82.496 where: short stacking energy: -39.252 Base-Backbone interact. energy: -1.271 local terms energy: -53.671008 where: bonds (distance) C4'-P energy: -10.311 bonds (distance) P-C4' energy: -18.287 flat angles C4'-P-C4' energy: -8.410 flat angles P-C4'-P energy: -8.481 tors. eta vs tors. theta energy: -8.183 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: 264 Temperature: 0.900000 Total energy: -237.010919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.010919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.511773 (E_RNA) where: Base-Base interactions energy: -161.672 where: short stacking energy: -64.964 Base-Backbone interact. energy: -0.350 local terms energy: -76.489758 where: bonds (distance) C4'-P energy: -12.218 bonds (distance) P-C4' energy: -18.509 flat angles C4'-P-C4' energy: -15.409 flat angles P-C4'-P energy: -13.646 tors. eta vs tors. theta energy: -16.706 Dist. restrs. and SS energy: 1.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -215.236667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.236667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.236667 (E_RNA) where: Base-Base interactions energy: -139.287 where: short stacking energy: -54.246 Base-Backbone interact. energy: -1.626 local terms energy: -74.324448 where: bonds (distance) C4'-P energy: -16.918 bonds (distance) P-C4' energy: -16.791 flat angles C4'-P-C4' energy: -14.238 flat angles P-C4'-P energy: -7.248 tors. eta vs tors. theta energy: -19.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -200.501590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.501590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.599327 (E_RNA) where: Base-Base interactions energy: -123.698 where: short stacking energy: -59.690 Base-Backbone interact. energy: -0.788 local terms energy: -76.113569 where: bonds (distance) C4'-P energy: -15.117 bonds (distance) P-C4' energy: -19.112 flat angles C4'-P-C4' energy: -13.057 flat angles P-C4'-P energy: -11.208 tors. eta vs tors. theta energy: -17.620 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: 4, replica: 2 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -196.810539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.810539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.608379 (E_RNA) where: Base-Base interactions energy: -138.815 where: short stacking energy: -52.772 Base-Backbone interact. energy: -1.847 local terms energy: -57.946985 where: bonds (distance) C4'-P energy: -15.623 bonds (distance) P-C4' energy: -12.014 flat angles C4'-P-C4' energy: -9.665 flat angles P-C4'-P energy: -6.448 tors. eta vs tors. theta energy: -14.197 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: 5, replica: 9 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -163.927320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.927320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.213375 (E_RNA) where: Base-Base interactions energy: -98.496 where: short stacking energy: -48.790 Base-Backbone interact. energy: 0.286 local terms energy: -66.003214 where: bonds (distance) C4'-P energy: -11.916 bonds (distance) P-C4' energy: -15.740 flat angles C4'-P-C4' energy: -10.426 flat angles P-C4'-P energy: -11.621 tors. eta vs tors. theta energy: -16.301 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: 6, replica: 5 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -140.945511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.945511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.524289 (E_RNA) where: Base-Base interactions energy: -83.169 where: short stacking energy: -44.314 Base-Backbone interact. energy: -0.541 local terms energy: -58.814668 where: bonds (distance) C4'-P energy: -16.390 bonds (distance) P-C4' energy: -16.469 flat angles C4'-P-C4' energy: -15.639 flat angles P-C4'-P energy: -2.913 tors. eta vs tors. theta energy: -7.404 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: 7, replica: 6 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -149.558319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.558319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.647393 (E_RNA) where: Base-Base interactions energy: -85.729 where: short stacking energy: -43.263 Base-Backbone interact. energy: 0.455 local terms energy: -64.373492 where: bonds (distance) C4'-P energy: -15.104 bonds (distance) P-C4' energy: -18.186 flat angles C4'-P-C4' energy: -13.111 flat angles P-C4'-P energy: -9.708 tors. eta vs tors. theta energy: -8.264 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: 8, replica: 3 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -143.155570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.155570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.156076 (E_RNA) where: Base-Base interactions energy: -84.376 where: short stacking energy: -27.605 Base-Backbone interact. energy: 0.323 local terms energy: -59.103576 where: bonds (distance) C4'-P energy: -15.368 bonds (distance) P-C4' energy: -15.128 flat angles C4'-P-C4' energy: -11.127 flat angles P-C4'-P energy: -12.823 tors. eta vs tors. theta energy: -4.657 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: 9, replica: 8 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -136.289605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.289605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.289605 (E_RNA) where: Base-Base interactions energy: -85.144 where: short stacking energy: -47.143 Base-Backbone interact. energy: -0.202 local terms energy: -50.943878 where: bonds (distance) C4'-P energy: -12.309 bonds (distance) P-C4' energy: -13.442 flat angles C4'-P-C4' energy: -14.081 flat angles P-C4'-P energy: -2.223 tors. eta vs tors. theta energy: -8.889 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: 10, replica: 4 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -123.061276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.061276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.120002 (E_RNA) where: Base-Base interactions energy: -66.377 where: short stacking energy: -34.106 Base-Backbone interact. energy: -0.166 local terms energy: -56.577596 where: bonds (distance) C4'-P energy: -11.585 bonds (distance) P-C4' energy: -16.726 flat angles C4'-P-C4' energy: -14.463 flat angles P-C4'-P energy: -4.456 tors. eta vs tors. theta energy: -9.347 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: 10 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -241.051294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.051294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.933738 (E_RNA) where: Base-Base interactions energy: -168.664 where: short stacking energy: -62.651 Base-Backbone interact. energy: -0.198 local terms energy: -74.072051 where: bonds (distance) C4'-P energy: -16.241 bonds (distance) P-C4' energy: -14.613 flat angles C4'-P-C4' energy: -15.251 flat angles P-C4'-P energy: -11.872 tors. eta vs tors. theta energy: -16.094 Dist. restrs. and SS energy: 1.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -214.378917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.378917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.378917 (E_RNA) where: Base-Base interactions energy: -146.238 where: short stacking energy: -59.574 Base-Backbone interact. energy: -0.564 local terms energy: -67.576729 where: bonds (distance) C4'-P energy: -14.718 bonds (distance) P-C4' energy: -13.683 flat angles C4'-P-C4' energy: -15.587 flat angles P-C4'-P energy: -11.519 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: 3, replica: 1 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -200.669687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.669687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.669687 (E_RNA) where: Base-Base interactions energy: -137.234 where: short stacking energy: -56.065 Base-Backbone interact. energy: -0.448 local terms energy: -62.987933 where: bonds (distance) C4'-P energy: -15.997 bonds (distance) P-C4' energy: -14.287 flat angles C4'-P-C4' energy: -14.286 flat angles P-C4'-P energy: -6.380 tors. eta vs tors. theta energy: -12.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -208.728691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.728691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.180990 (E_RNA) where: Base-Base interactions energy: -136.855 where: short stacking energy: -58.406 Base-Backbone interact. energy: -0.241 local terms energy: -73.084976 where: bonds (distance) C4'-P energy: -15.100 bonds (distance) P-C4' energy: -17.598 flat angles C4'-P-C4' energy: -14.278 flat angles P-C4'-P energy: -10.291 tors. eta vs tors. theta energy: -15.818 Dist. restrs. and SS energy: 1.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -160.871110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.871110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.897493 (E_RNA) where: Base-Base interactions energy: -100.288 where: short stacking energy: -44.722 Base-Backbone interact. energy: -0.043 local terms energy: -60.566597 where: bonds (distance) C4'-P energy: -9.688 bonds (distance) P-C4' energy: -16.727 flat angles C4'-P-C4' energy: -15.232 flat angles P-C4'-P energy: -13.173 tors. eta vs tors. theta energy: -5.746 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: 265 Temperature: 1.150000 Total energy: -148.633797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.633797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.645983 (E_RNA) where: Base-Base interactions energy: -86.059 where: short stacking energy: -50.524 Base-Backbone interact. energy: -0.318 local terms energy: -62.269043 where: bonds (distance) C4'-P energy: -14.010 bonds (distance) P-C4' energy: -17.965 flat angles C4'-P-C4' energy: -15.674 flat angles P-C4'-P energy: -3.005 tors. eta vs tors. theta energy: -11.615 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: 5 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -157.734016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.734016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.144360 (E_RNA) where: Base-Base interactions energy: -95.520 where: short stacking energy: -42.210 Base-Backbone interact. energy: -0.679 local terms energy: -63.946024 where: bonds (distance) C4'-P energy: -12.396 bonds (distance) P-C4' energy: -10.731 flat angles C4'-P-C4' energy: -16.740 flat angles P-C4'-P energy: -13.833 tors. eta vs tors. theta energy: -10.246 Dist. restrs. and SS energy: 2.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -138.202891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.202891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.209281 (E_RNA) where: Base-Base interactions energy: -85.338 where: short stacking energy: -33.286 Base-Backbone interact. energy: 0.629 local terms energy: -53.500799 where: bonds (distance) C4'-P energy: -7.466 bonds (distance) P-C4' energy: -16.459 flat angles C4'-P-C4' energy: -17.871 flat angles P-C4'-P energy: -1.301 tors. eta vs tors. theta energy: -10.404 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -145.153049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.153049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.153049 (E_RNA) where: Base-Base interactions energy: -88.145 where: short stacking energy: -45.100 Base-Backbone interact. energy: -0.051 local terms energy: -56.957410 where: bonds (distance) C4'-P energy: -16.797 bonds (distance) P-C4' energy: -12.911 flat angles C4'-P-C4' energy: -12.706 flat angles P-C4'-P energy: -8.204 tors. eta vs tors. theta energy: -6.339 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: 10, replica: 4 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -114.815829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.815829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.815829 (E_RNA) where: Base-Base interactions energy: -64.753 where: short stacking energy: -33.538 Base-Backbone interact. energy: -0.626 local terms energy: -49.436725 where: bonds (distance) C4'-P energy: -10.375 bonds (distance) P-C4' energy: -12.811 flat angles C4'-P-C4' energy: -12.213 flat angles P-C4'-P energy: -10.678 tors. eta vs tors. theta energy: -3.360 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: 1, replica: 10 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -240.042920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.042920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.126554 (E_RNA) where: Base-Base interactions energy: -163.435 where: short stacking energy: -67.809 Base-Backbone interact. energy: -0.692 local terms energy: -77.999892 where: bonds (distance) C4'-P energy: -14.924 bonds (distance) P-C4' energy: -18.834 flat angles C4'-P-C4' energy: -18.454 flat angles P-C4'-P energy: -9.570 tors. eta vs tors. theta energy: -16.218 Dist. restrs. and SS energy: 2.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -224.700830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.700830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.700830 (E_RNA) where: Base-Base interactions energy: -153.987 where: short stacking energy: -61.193 Base-Backbone interact. energy: -0.109 local terms energy: -70.604808 where: bonds (distance) C4'-P energy: -15.430 bonds (distance) P-C4' energy: -14.699 flat angles C4'-P-C4' energy: -16.955 flat angles P-C4'-P energy: -8.909 tors. eta vs tors. theta energy: -14.611 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: 3, replica: 2 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -210.406888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.406888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.453741 (E_RNA) where: Base-Base interactions energy: -132.903 where: short stacking energy: -59.027 Base-Backbone interact. energy: -0.550 local terms energy: -77.001010 where: bonds (distance) C4'-P energy: -15.537 bonds (distance) P-C4' energy: -17.214 flat angles C4'-P-C4' energy: -16.379 flat angles P-C4'-P energy: -9.139 tors. eta vs tors. theta energy: -18.732 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: 1 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -209.229275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.229275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.256109 (E_RNA) where: Base-Base interactions energy: -142.735 where: short stacking energy: -54.392 Base-Backbone interact. energy: -0.214 local terms energy: -66.307547 where: bonds (distance) C4'-P energy: -13.104 bonds (distance) P-C4' energy: -14.966 flat angles C4'-P-C4' energy: -17.034 flat angles P-C4'-P energy: -7.479 tors. eta vs tors. theta energy: -13.725 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: 6 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -153.196992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.196992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.212315 (E_RNA) where: Base-Base interactions energy: -91.751 where: short stacking energy: -44.406 Base-Backbone interact. energy: -0.068 local terms energy: -61.393488 where: bonds (distance) C4'-P energy: -11.149 bonds (distance) P-C4' energy: -16.377 flat angles C4'-P-C4' energy: -15.804 flat angles P-C4'-P energy: -4.848 tors. eta vs tors. theta energy: -13.216 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: 9 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -149.546010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.546010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.559493 (E_RNA) where: Base-Base interactions energy: -83.520 where: short stacking energy: -44.698 Base-Backbone interact. energy: -0.093 local terms energy: -65.946906 where: bonds (distance) C4'-P energy: -9.586 bonds (distance) P-C4' energy: -18.045 flat angles C4'-P-C4' energy: -15.329 flat angles P-C4'-P energy: -7.772 tors. eta vs tors. theta energy: -15.214 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: 8 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -143.685101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.685101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.695118 (E_RNA) where: Base-Base interactions energy: -83.865 where: short stacking energy: -40.157 Base-Backbone interact. energy: -0.224 local terms energy: -59.605707 where: bonds (distance) C4'-P energy: -15.873 bonds (distance) P-C4' energy: -16.534 flat angles C4'-P-C4' energy: -14.200 flat angles P-C4'-P energy: -7.215 tors. eta vs tors. theta energy: -5.784 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: 5 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -120.139543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.139543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.246743 (E_RNA) where: Base-Base interactions energy: -65.380 where: short stacking energy: -27.563 Base-Backbone interact. energy: 0.648 local terms energy: -55.514762 where: bonds (distance) C4'-P energy: -15.654 bonds (distance) P-C4' energy: -15.789 flat angles C4'-P-C4' energy: -16.746 flat angles P-C4'-P energy: -7.910 tors. eta vs tors. theta energy: 0.585 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: 9, replica: 4 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -146.183782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.183782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.198521 (E_RNA) where: Base-Base interactions energy: -80.339 where: short stacking energy: -35.413 Base-Backbone interact. energy: -0.874 local terms energy: -64.984656 where: bonds (distance) C4'-P energy: -13.627 bonds (distance) P-C4' energy: -17.263 flat angles C4'-P-C4' energy: -15.269 flat angles P-C4'-P energy: -11.600 tors. eta vs tors. theta energy: -7.225 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: 3 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -132.102379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.102379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.651752 (E_RNA) where: Base-Base interactions energy: -77.807 where: short stacking energy: -34.845 Base-Backbone interact. energy: -0.233 local terms energy: -54.611619 where: bonds (distance) C4'-P energy: -8.453 bonds (distance) P-C4' energy: -17.354 flat angles C4'-P-C4' energy: -15.834 flat angles P-C4'-P energy: -5.034 tors. eta vs tors. theta energy: -7.935 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: 1, replica: 10 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -235.280575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.280575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.286570 (E_RNA) where: Base-Base interactions energy: -159.481 where: short stacking energy: -63.281 Base-Backbone interact. energy: -0.292 local terms energy: -77.513384 where: bonds (distance) C4'-P energy: -15.903 bonds (distance) P-C4' energy: -15.331 flat angles C4'-P-C4' energy: -18.080 flat angles P-C4'-P energy: -11.892 tors. eta vs tors. theta energy: -16.307 Dist. restrs. and SS energy: 2.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -227.414880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.414880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.686425 (E_RNA) where: Base-Base interactions energy: -155.567 where: short stacking energy: -60.970 Base-Backbone interact. energy: -0.195 local terms energy: -71.924450 where: bonds (distance) C4'-P energy: -14.568 bonds (distance) P-C4' energy: -12.073 flat angles C4'-P-C4' energy: -14.449 flat angles P-C4'-P energy: -10.913 tors. eta vs tors. theta energy: -19.921 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -222.651087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.651087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.651087 (E_RNA) where: Base-Base interactions energy: -149.641 where: short stacking energy: -62.811 Base-Backbone interact. energy: -0.286 local terms energy: -72.724498 where: bonds (distance) C4'-P energy: -14.043 bonds (distance) P-C4' energy: -17.095 flat angles C4'-P-C4' energy: -15.701 flat angles P-C4'-P energy: -8.148 tors. eta vs tors. theta energy: -17.738 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: 4, replica: 6 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -164.547205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.547205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.772517 (E_RNA) where: Base-Base interactions energy: -101.729 where: short stacking energy: -42.274 Base-Backbone interact. energy: -0.528 local terms energy: -62.515447 where: bonds (distance) C4'-P energy: -15.235 bonds (distance) P-C4' energy: -13.152 flat angles C4'-P-C4' energy: -13.852 flat angles P-C4'-P energy: -10.842 tors. eta vs tors. theta energy: -9.435 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: 1 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -170.523368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.523368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.566117 (E_RNA) where: Base-Base interactions energy: -111.137 where: short stacking energy: -43.890 Base-Backbone interact. energy: -1.553 local terms energy: -57.876134 where: bonds (distance) C4'-P energy: -12.724 bonds (distance) P-C4' energy: -17.064 flat angles C4'-P-C4' energy: -13.297 flat angles P-C4'-P energy: -8.489 tors. eta vs tors. theta energy: -6.302 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: 267 Temperature: 1.150000 Total energy: -148.543635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.543635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.563560 (E_RNA) where: Base-Base interactions energy: -89.354 where: short stacking energy: -37.855 Base-Backbone interact. energy: -0.687 local terms energy: -58.522482 where: bonds (distance) C4'-P energy: -18.564 bonds (distance) P-C4' energy: -12.486 flat angles C4'-P-C4' energy: -9.945 flat angles P-C4'-P energy: -11.118 tors. eta vs tors. theta energy: -6.409 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -143.514742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.514742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.648273 (E_RNA) where: Base-Base interactions energy: -75.505 where: short stacking energy: -37.135 Base-Backbone interact. energy: -0.517 local terms energy: -67.626303 where: bonds (distance) C4'-P energy: -18.726 bonds (distance) P-C4' energy: -15.509 flat angles C4'-P-C4' energy: -16.969 flat angles P-C4'-P energy: -10.466 tors. eta vs tors. theta energy: -5.956 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: 8, replica: 4 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -149.228461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.228461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.251921 (E_RNA) where: Base-Base interactions energy: -81.419 where: short stacking energy: -39.768 Base-Backbone interact. energy: -0.215 local terms energy: -67.617668 where: bonds (distance) C4'-P energy: -11.381 bonds (distance) P-C4' energy: -18.848 flat angles C4'-P-C4' energy: -14.930 flat angles P-C4'-P energy: -9.775 tors. eta vs tors. theta energy: -12.684 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: 267 Temperature: 1.300000 Total energy: -130.157052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.157052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.220118 (E_RNA) where: Base-Base interactions energy: -78.049 where: short stacking energy: -35.862 Base-Backbone interact. energy: 1.374 local terms energy: -54.545244 where: bonds (distance) C4'-P energy: -14.621 bonds (distance) P-C4' energy: -10.330 flat angles C4'-P-C4' energy: -13.370 flat angles P-C4'-P energy: -9.782 tors. eta vs tors. theta energy: -6.443 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -127.554478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.554478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.554478 (E_RNA) where: Base-Base interactions energy: -77.795 where: short stacking energy: -30.371 Base-Backbone interact. energy: -0.229 local terms energy: -49.530823 where: bonds (distance) C4'-P energy: -18.808 bonds (distance) P-C4' energy: -11.201 flat angles C4'-P-C4' energy: -9.061 flat angles P-C4'-P energy: -9.053 tors. eta vs tors. theta energy: -1.408 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -235.562487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.562487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.012456 (E_RNA) where: Base-Base interactions energy: -158.917 where: short stacking energy: -64.573 Base-Backbone interact. energy: -0.235 local terms energy: -77.860174 where: bonds (distance) C4'-P energy: -15.779 bonds (distance) P-C4' energy: -17.734 flat angles C4'-P-C4' energy: -18.657 flat angles P-C4'-P energy: -10.799 tors. eta vs tors. theta energy: -14.891 Dist. restrs. and SS energy: 1.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -206.153706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.153706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.167602 (E_RNA) where: Base-Base interactions energy: -146.049 where: short stacking energy: -52.743 Base-Backbone interact. energy: -0.978 local terms energy: -59.140505 where: bonds (distance) C4'-P energy: -14.657 bonds (distance) P-C4' energy: -10.086 flat angles C4'-P-C4' energy: -11.440 flat angles P-C4'-P energy: -8.743 tors. eta vs tors. theta energy: -14.215 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: 2 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -201.056935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.056935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.670179 (E_RNA) where: Base-Base interactions energy: -131.622 where: short stacking energy: -60.295 Base-Backbone interact. energy: -0.660 local terms energy: -70.387722 where: bonds (distance) C4'-P energy: -16.076 bonds (distance) P-C4' energy: -15.200 flat angles C4'-P-C4' energy: -11.287 flat angles P-C4'-P energy: -12.203 tors. eta vs tors. theta energy: -15.621 Dist. restrs. and SS energy: 1.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -176.359198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.359198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.359198 (E_RNA) where: Base-Base interactions energy: -110.259 where: short stacking energy: -59.514 Base-Backbone interact. energy: -0.799 local terms energy: -65.300587 where: bonds (distance) C4'-P energy: -9.101 bonds (distance) P-C4' energy: -17.985 flat angles C4'-P-C4' energy: -9.964 flat angles P-C4'-P energy: -10.027 tors. eta vs tors. theta energy: -18.223 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -166.998315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.998315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.002199 (E_RNA) where: Base-Base interactions energy: -110.087 where: short stacking energy: -46.649 Base-Backbone interact. energy: -1.394 local terms energy: -55.520633 where: bonds (distance) C4'-P energy: -15.365 bonds (distance) P-C4' energy: -13.113 flat angles C4'-P-C4' energy: -13.681 flat angles P-C4'-P energy: -8.097 tors. eta vs tors. theta energy: -5.264 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: 8 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -166.632540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.632540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.396469 (E_RNA) where: Base-Base interactions energy: -103.832 where: short stacking energy: -54.723 Base-Backbone interact. energy: -0.610 local terms energy: -63.955247 where: bonds (distance) C4'-P energy: -13.368 bonds (distance) P-C4' energy: -14.925 flat angles C4'-P-C4' energy: -13.993 flat angles P-C4'-P energy: -5.864 tors. eta vs tors. theta energy: -15.805 Dist. restrs. and SS energy: 1.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -156.901264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.901264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.996122 (E_RNA) where: Base-Base interactions energy: -97.450 where: short stacking energy: -50.281 Base-Backbone interact. energy: -0.034 local terms energy: -59.512012 where: bonds (distance) C4'-P energy: -14.005 bonds (distance) P-C4' energy: -17.840 flat angles C4'-P-C4' energy: -12.693 flat angles P-C4'-P energy: -4.202 tors. eta vs tors. theta energy: -10.772 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: 9 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -138.812337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.812337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.834024 (E_RNA) where: Base-Base interactions energy: -82.371 where: short stacking energy: -35.796 Base-Backbone interact. energy: -0.133 local terms energy: -56.329454 where: bonds (distance) C4'-P energy: -13.294 bonds (distance) P-C4' energy: -17.213 flat angles C4'-P-C4' energy: -8.310 flat angles P-C4'-P energy: -9.803 tors. eta vs tors. theta energy: -7.709 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: 5 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -129.398664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.398664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.398664 (E_RNA) where: Base-Base interactions energy: -67.165 where: short stacking energy: -27.762 Base-Backbone interact. energy: 0.098 local terms energy: -62.331408 where: bonds (distance) C4'-P energy: -15.409 bonds (distance) P-C4' energy: -13.891 flat angles C4'-P-C4' energy: -14.706 flat angles P-C4'-P energy: -11.313 tors. eta vs tors. theta energy: -7.014 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: 10, replica: 3 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -125.207777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.207777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.245158 (E_RNA) where: Base-Base interactions energy: -66.928 where: short stacking energy: -28.344 Base-Backbone interact. energy: -0.162 local terms energy: -58.155733 where: bonds (distance) C4'-P energy: -16.822 bonds (distance) P-C4' energy: -11.150 flat angles C4'-P-C4' energy: -14.538 flat angles P-C4'-P energy: -13.554 tors. eta vs tors. theta energy: -2.092 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: 10 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -242.789097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.789097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.108187 (E_RNA) where: Base-Base interactions energy: -173.415 where: short stacking energy: -63.783 Base-Backbone interact. energy: -0.840 local terms energy: -69.853891 where: bonds (distance) C4'-P energy: -9.752 bonds (distance) P-C4' energy: -17.045 flat angles C4'-P-C4' energy: -17.579 flat angles P-C4'-P energy: -6.844 tors. eta vs tors. theta energy: -18.634 Dist. restrs. and SS energy: 1.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -213.285600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.285600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.039553 (E_RNA) where: Base-Base interactions energy: -137.085 where: short stacking energy: -58.115 Base-Backbone interact. energy: -0.274 local terms energy: -77.680653 where: bonds (distance) C4'-P energy: -18.672 bonds (distance) P-C4' energy: -15.479 flat angles C4'-P-C4' energy: -18.429 flat angles P-C4'-P energy: -11.259 tors. eta vs tors. theta energy: -13.841 Dist. restrs. and SS energy: 1.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -200.058154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.058154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.098191 (E_RNA) where: Base-Base interactions energy: -131.393 where: short stacking energy: -54.714 Base-Backbone interact. energy: -0.693 local terms energy: -68.012011 where: bonds (distance) C4'-P energy: -15.414 bonds (distance) P-C4' energy: -14.779 flat angles C4'-P-C4' energy: -12.822 flat angles P-C4'-P energy: -11.334 tors. eta vs tors. theta energy: -13.663 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: 6 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -186.206427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.206427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.467992 (E_RNA) where: Base-Base interactions energy: -122.523 where: short stacking energy: -57.878 Base-Backbone interact. energy: -0.024 local terms energy: -64.920769 where: bonds (distance) C4'-P energy: -9.033 bonds (distance) P-C4' energy: -16.563 flat angles C4'-P-C4' energy: -13.336 flat angles P-C4'-P energy: -10.581 tors. eta vs tors. theta energy: -15.409 Dist. restrs. and SS energy: 1.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -171.117040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.117040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.120122 (E_RNA) where: Base-Base interactions energy: -116.581 where: short stacking energy: -47.069 Base-Backbone interact. energy: -0.116 local terms energy: -54.423153 where: bonds (distance) C4'-P energy: -11.221 bonds (distance) P-C4' energy: -13.015 flat angles C4'-P-C4' energy: -9.547 flat angles P-C4'-P energy: -8.240 tors. eta vs tors. theta energy: -12.400 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: 269 Temperature: 1.150000 Total energy: -158.270560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.270560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.609824 (E_RNA) where: Base-Base interactions energy: -90.038 where: short stacking energy: -47.833 Base-Backbone interact. energy: -0.715 local terms energy: -67.856634 where: bonds (distance) C4'-P energy: -15.836 bonds (distance) P-C4' energy: -12.958 flat angles C4'-P-C4' energy: -13.114 flat angles P-C4'-P energy: -13.695 tors. eta vs tors. theta energy: -12.254 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: 7, replica: 8 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -145.066952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.066952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.021480 (E_RNA) where: Base-Base interactions energy: -87.185 where: short stacking energy: -48.469 Base-Backbone interact. energy: 1.272 local terms energy: -60.108276 where: bonds (distance) C4'-P energy: -17.459 bonds (distance) P-C4' energy: -8.606 flat angles C4'-P-C4' energy: -12.627 flat angles P-C4'-P energy: -12.468 tors. eta vs tors. theta energy: -8.947 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -139.225543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.225543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.225543 (E_RNA) where: Base-Base interactions energy: -76.967 where: short stacking energy: -40.080 Base-Backbone interact. energy: -0.058 local terms energy: -62.200160 where: bonds (distance) C4'-P energy: -13.883 bonds (distance) P-C4' energy: -14.861 flat angles C4'-P-C4' energy: -13.469 flat angles P-C4'-P energy: -11.950 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: 9, replica: 5 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -142.814735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.814735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.814735 (E_RNA) where: Base-Base interactions energy: -78.697 where: short stacking energy: -45.070 Base-Backbone interact. energy: -0.004 local terms energy: -64.114294 where: bonds (distance) C4'-P energy: -16.759 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -12.037 flat angles P-C4'-P energy: -7.501 tors. eta vs tors. theta energy: -9.860 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -117.409568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.409568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.414730 (E_RNA) where: Base-Base interactions energy: -64.977 where: short stacking energy: -28.457 Base-Backbone interact. energy: -0.818 local terms energy: -51.620481 where: bonds (distance) C4'-P energy: -9.515 bonds (distance) P-C4' energy: -17.604 flat angles C4'-P-C4' energy: -17.944 flat angles P-C4'-P energy: 0.429 tors. eta vs tors. theta energy: -6.987 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: 270 Temperature: 0.900000 Total energy: -219.166099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.166099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.188919 (E_RNA) where: Base-Base interactions energy: -146.420 where: short stacking energy: -60.107 Base-Backbone interact. energy: -0.196 local terms energy: -72.572860 where: bonds (distance) C4'-P energy: -17.214 bonds (distance) P-C4' energy: -17.840 flat angles C4'-P-C4' energy: -11.371 flat angles P-C4'-P energy: -9.526 tors. eta vs tors. theta energy: -16.622 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: 2, replica: 10 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -235.514114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.514114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.384807 (E_RNA) where: Base-Base interactions energy: -166.702 where: short stacking energy: -63.406 Base-Backbone interact. energy: -0.293 local terms energy: -69.390055 where: bonds (distance) C4'-P energy: -9.783 bonds (distance) P-C4' energy: -17.080 flat angles C4'-P-C4' energy: -15.418 flat angles P-C4'-P energy: -9.963 tors. eta vs tors. theta energy: -17.145 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -183.417699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.417699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.644267 (E_RNA) where: Base-Base interactions energy: -112.335 where: short stacking energy: -53.537 Base-Backbone interact. energy: -0.754 local terms energy: -70.555074 where: bonds (distance) C4'-P energy: -17.074 bonds (distance) P-C4' energy: -15.680 flat angles C4'-P-C4' energy: -18.967 flat angles P-C4'-P energy: -8.631 tors. eta vs tors. theta energy: -10.203 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: 4, replica: 7 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -197.140196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.140196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.148199 (E_RNA) where: Base-Base interactions energy: -137.242 where: short stacking energy: -56.212 Base-Backbone interact. energy: 1.378 local terms energy: -61.283924 where: bonds (distance) C4'-P energy: -11.933 bonds (distance) P-C4' energy: -10.256 flat angles C4'-P-C4' energy: -14.170 flat angles P-C4'-P energy: -9.126 tors. eta vs tors. theta energy: -15.800 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: 270 Temperature: 1.100000 Total energy: -152.333439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.333439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.333439 (E_RNA) where: Base-Base interactions energy: -102.133 where: short stacking energy: -43.014 Base-Backbone interact. energy: -0.308 local terms energy: -49.891710 where: bonds (distance) C4'-P energy: -12.122 bonds (distance) P-C4' energy: -10.496 flat angles C4'-P-C4' energy: -15.075 flat angles P-C4'-P energy: -4.987 tors. eta vs tors. theta energy: -7.212 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: 6, replica: 1 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -166.346136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.346136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.346136 (E_RNA) where: Base-Base interactions energy: -90.532 where: short stacking energy: -47.872 Base-Backbone interact. energy: -0.198 local terms energy: -75.616358 where: bonds (distance) C4'-P energy: -14.370 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -17.115 flat angles P-C4'-P energy: -15.160 tors. eta vs tors. theta energy: -11.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -157.630904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.630904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.630904 (E_RNA) where: Base-Base interactions energy: -91.910 where: short stacking energy: -45.063 Base-Backbone interact. energy: -0.124 local terms energy: -65.596279 where: bonds (distance) C4'-P energy: -16.056 bonds (distance) P-C4' energy: -14.679 flat angles C4'-P-C4' energy: -17.352 flat angles P-C4'-P energy: -7.632 tors. eta vs tors. theta energy: -9.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -140.651141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.651141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.854883 (E_RNA) where: Base-Base interactions energy: -83.116 where: short stacking energy: -39.595 Base-Backbone interact. energy: 3.741 local terms energy: -61.480411 where: bonds (distance) C4'-P energy: -15.508 bonds (distance) P-C4' energy: -13.326 flat angles C4'-P-C4' energy: -13.405 flat angles P-C4'-P energy: -10.116 tors. eta vs tors. theta energy: -9.125 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: 9, replica: 3 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -135.456777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.456777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.505707 (E_RNA) where: Base-Base interactions energy: -81.413 where: short stacking energy: -41.506 Base-Backbone interact. energy: -0.311 local terms energy: -53.782372 where: bonds (distance) C4'-P energy: -14.063 bonds (distance) P-C4' energy: -15.352 flat angles C4'-P-C4' energy: -4.899 flat angles P-C4'-P energy: -9.346 tors. eta vs tors. theta energy: -10.123 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: 5 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -138.647627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.647627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.647627 (E_RNA) where: Base-Base interactions energy: -86.525 where: short stacking energy: -45.951 Base-Backbone interact. energy: -0.222 local terms energy: -51.900820 where: bonds (distance) C4'-P energy: -14.450 bonds (distance) P-C4' energy: -11.176 flat angles C4'-P-C4' energy: -12.854 flat angles P-C4'-P energy: -5.172 tors. eta vs tors. theta energy: -8.249 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: 1, replica: 2 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -225.305051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.305051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.305051 (E_RNA) where: Base-Base interactions energy: -143.224 where: short stacking energy: -59.554 Base-Backbone interact. energy: -1.471 local terms energy: -80.610128 where: bonds (distance) C4'-P energy: -16.618 bonds (distance) P-C4' energy: -16.957 flat angles C4'-P-C4' energy: -17.156 flat angles P-C4'-P energy: -10.526 tors. eta vs tors. theta energy: -19.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -233.943535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.943535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.269106 (E_RNA) where: Base-Base interactions energy: -161.423 where: short stacking energy: -63.419 Base-Backbone interact. energy: -0.303 local terms energy: -73.543122 where: bonds (distance) C4'-P energy: -15.777 bonds (distance) P-C4' energy: -16.958 flat angles C4'-P-C4' energy: -16.974 flat angles P-C4'-P energy: -10.399 tors. eta vs tors. theta energy: -13.435 Dist. restrs. and SS energy: 1.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -198.467742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.467742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.683686 (E_RNA) where: Base-Base interactions energy: -125.272 where: short stacking energy: -62.904 Base-Backbone interact. energy: 3.362 local terms energy: -76.773590 where: bonds (distance) C4'-P energy: -16.924 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -17.353 flat angles P-C4'-P energy: -8.488 tors. eta vs tors. theta energy: -16.693 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: 4, replica: 7 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -186.825394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.825394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.964140 (E_RNA) where: Base-Base interactions energy: -117.065 where: short stacking energy: -50.315 Base-Backbone interact. energy: 0.372 local terms energy: -70.271171 where: bonds (distance) C4'-P energy: -17.587 bonds (distance) P-C4' energy: -11.644 flat angles C4'-P-C4' energy: -14.752 flat angles P-C4'-P energy: -10.106 tors. eta vs tors. theta energy: -16.182 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -143.802104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.802104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.802104 (E_RNA) where: Base-Base interactions energy: -86.885 where: short stacking energy: -42.605 Base-Backbone interact. energy: -1.128 local terms energy: -55.788975 where: bonds (distance) C4'-P energy: -13.695 bonds (distance) P-C4' energy: -12.670 flat angles C4'-P-C4' energy: -9.168 flat angles P-C4'-P energy: -10.238 tors. eta vs tors. theta energy: -10.019 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: 6, replica: 8 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -152.644034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.644034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.644034 (E_RNA) where: Base-Base interactions energy: -97.767 where: short stacking energy: -50.891 Base-Backbone interact. energy: 0.717 local terms energy: -55.593398 where: bonds (distance) C4'-P energy: -14.880 bonds (distance) P-C4' energy: -16.149 flat angles C4'-P-C4' energy: -7.584 flat angles P-C4'-P energy: -4.182 tors. eta vs tors. theta energy: -12.799 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: 1 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -147.504680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.504680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.504680 (E_RNA) where: Base-Base interactions energy: -84.072 where: short stacking energy: -44.650 Base-Backbone interact. energy: -0.026 local terms energy: -63.406467 where: bonds (distance) C4'-P energy: -12.686 bonds (distance) P-C4' energy: -13.276 flat angles C4'-P-C4' energy: -17.379 flat angles P-C4'-P energy: -10.359 tors. eta vs tors. theta energy: -9.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -119.153217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.153217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.282324 (E_RNA) where: Base-Base interactions energy: -60.910 where: short stacking energy: -31.367 Base-Backbone interact. energy: -0.113 local terms energy: -58.259858 where: bonds (distance) C4'-P energy: -15.183 bonds (distance) P-C4' energy: -16.844 flat angles C4'-P-C4' energy: -13.374 flat angles P-C4'-P energy: -11.316 tors. eta vs tors. theta energy: -1.543 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: 9 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -144.674436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.674436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.785872 (E_RNA) where: Base-Base interactions energy: -88.538 where: short stacking energy: -39.887 Base-Backbone interact. energy: -0.623 local terms energy: -55.624455 where: bonds (distance) C4'-P energy: -9.567 bonds (distance) P-C4' energy: -11.872 flat angles C4'-P-C4' energy: -11.852 flat angles P-C4'-P energy: -10.645 tors. eta vs tors. theta energy: -11.688 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: 10, replica: 5 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -122.990096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.990096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.990096 (E_RNA) where: Base-Base interactions energy: -61.541 where: short stacking energy: -29.085 Base-Backbone interact. energy: -0.325 local terms energy: -61.124440 where: bonds (distance) C4'-P energy: -12.205 bonds (distance) P-C4' energy: -18.389 flat angles C4'-P-C4' energy: -12.621 flat angles P-C4'-P energy: -12.098 tors. eta vs tors. theta energy: -5.811 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: 1, replica: 10 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -224.083266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.083266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.059423 (E_RNA) where: Base-Base interactions energy: -151.484 where: short stacking energy: -65.830 Base-Backbone interact. energy: -0.307 local terms energy: -73.268624 where: bonds (distance) C4'-P energy: -16.009 bonds (distance) P-C4' energy: -13.747 flat angles C4'-P-C4' energy: -17.828 flat angles P-C4'-P energy: -10.524 tors. eta vs tors. theta energy: -15.160 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -214.487705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.487705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.487705 (E_RNA) where: Base-Base interactions energy: -148.078 where: short stacking energy: -51.416 Base-Backbone interact. energy: -0.387 local terms energy: -66.022660 where: bonds (distance) C4'-P energy: -9.417 bonds (distance) P-C4' energy: -16.367 flat angles C4'-P-C4' energy: -14.445 flat angles P-C4'-P energy: -11.150 tors. eta vs tors. theta energy: -14.644 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: 3, replica: 7 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -194.759388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.759388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.759388 (E_RNA) where: Base-Base interactions energy: -121.128 where: short stacking energy: -53.595 Base-Backbone interact. energy: -0.196 local terms energy: -73.435998 where: bonds (distance) C4'-P energy: -17.243 bonds (distance) P-C4' energy: -12.481 flat angles C4'-P-C4' energy: -17.642 flat angles P-C4'-P energy: -11.494 tors. eta vs tors. theta energy: -14.576 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: 4, replica: 6 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -180.658739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.658739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.658739 (E_RNA) where: Base-Base interactions energy: -105.356 where: short stacking energy: -57.995 Base-Backbone interact. energy: -0.007 local terms energy: -75.295201 where: bonds (distance) C4'-P energy: -15.595 bonds (distance) P-C4' energy: -18.485 flat angles C4'-P-C4' energy: -14.531 flat angles P-C4'-P energy: -11.219 tors. eta vs tors. theta energy: -15.464 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: 8 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -155.758832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.758832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.776648 (E_RNA) where: Base-Base interactions energy: -89.497 where: short stacking energy: -48.210 Base-Backbone interact. energy: -0.032 local terms energy: -66.248160 where: bonds (distance) C4'-P energy: -11.886 bonds (distance) P-C4' energy: -16.342 flat angles C4'-P-C4' energy: -15.716 flat angles P-C4'-P energy: -9.852 tors. eta vs tors. theta energy: -12.451 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: 4 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -165.777804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.777804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.789773 (E_RNA) where: Base-Base interactions energy: -94.714 where: short stacking energy: -50.812 Base-Backbone interact. energy: 0.594 local terms energy: -71.669743 where: bonds (distance) C4'-P energy: -17.695 bonds (distance) P-C4' energy: -16.766 flat angles C4'-P-C4' energy: -14.885 flat angles P-C4'-P energy: -8.541 tors. eta vs tors. theta energy: -13.784 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: 3 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -148.515689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.515689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.528528 (E_RNA) where: Base-Base interactions energy: -86.455 where: short stacking energy: -42.774 Base-Backbone interact. energy: -0.067 local terms energy: -62.006113 where: bonds (distance) C4'-P energy: -17.061 bonds (distance) P-C4' energy: -12.654 flat angles C4'-P-C4' energy: -14.026 flat angles P-C4'-P energy: -10.477 tors. eta vs tors. theta energy: -7.787 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -134.023414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.023414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.097456 (E_RNA) where: Base-Base interactions energy: -81.043 where: short stacking energy: -37.732 Base-Backbone interact. energy: -0.154 local terms energy: -52.901173 where: bonds (distance) C4'-P energy: -14.440 bonds (distance) P-C4' energy: -16.649 flat angles C4'-P-C4' energy: -10.617 flat angles P-C4'-P energy: -4.721 tors. eta vs tors. theta energy: -6.475 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: 9, replica: 5 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -125.075554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.075554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.222214 (E_RNA) where: Base-Base interactions energy: -68.019 where: short stacking energy: -32.354 Base-Backbone interact. energy: -0.128 local terms energy: -58.075149 where: bonds (distance) C4'-P energy: -16.800 bonds (distance) P-C4' energy: -16.638 flat angles C4'-P-C4' energy: -13.327 flat angles P-C4'-P energy: -6.588 tors. eta vs tors. theta energy: -4.721 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -137.471793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.471793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.932713 (E_RNA) where: Base-Base interactions energy: -85.002 where: short stacking energy: -34.630 Base-Backbone interact. energy: -0.610 local terms energy: -52.320703 where: bonds (distance) C4'-P energy: -11.039 bonds (distance) P-C4' energy: -11.251 flat angles C4'-P-C4' energy: -12.389 flat angles P-C4'-P energy: -11.926 tors. eta vs tors. theta energy: -5.717 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: 1, replica: 10 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -231.019257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.019257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.442801 (E_RNA) where: Base-Base interactions energy: -159.122 where: short stacking energy: -56.658 Base-Backbone interact. energy: -0.489 local terms energy: -72.832187 where: bonds (distance) C4'-P energy: -15.376 bonds (distance) P-C4' energy: -17.043 flat angles C4'-P-C4' energy: -14.780 flat angles P-C4'-P energy: -8.842 tors. eta vs tors. theta energy: -16.792 Dist. restrs. and SS energy: 1.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -223.153359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.153359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.359776 (E_RNA) where: Base-Base interactions energy: -144.774 where: short stacking energy: -59.694 Base-Backbone interact. energy: -0.536 local terms energy: -78.050232 where: bonds (distance) C4'-P energy: -17.649 bonds (distance) P-C4' energy: -14.994 flat angles C4'-P-C4' energy: -18.017 flat angles P-C4'-P energy: -10.167 tors. eta vs tors. theta energy: -17.223 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: 7 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -206.803904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.803904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.806952 (E_RNA) where: Base-Base interactions energy: -143.900 where: short stacking energy: -55.042 Base-Backbone interact. energy: -0.506 local terms energy: -62.401500 where: bonds (distance) C4'-P energy: -12.312 bonds (distance) P-C4' energy: -11.024 flat angles C4'-P-C4' energy: -16.724 flat angles P-C4'-P energy: -8.731 tors. eta vs tors. theta energy: -13.610 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -165.714057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.714057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.275359 (E_RNA) where: Base-Base interactions energy: -100.831 where: short stacking energy: -59.506 Base-Backbone interact. energy: -0.030 local terms energy: -65.413975 where: bonds (distance) C4'-P energy: -13.957 bonds (distance) P-C4' energy: -14.184 flat angles C4'-P-C4' energy: -11.273 flat angles P-C4'-P energy: -9.336 tors. eta vs tors. theta energy: -16.665 Dist. restrs. and SS energy: 0.561 (S_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: 273 Temperature: 1.100000 Total energy: -179.440479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.440479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.626786 (E_RNA) where: Base-Base interactions energy: -106.048 where: short stacking energy: -54.146 Base-Backbone interact. energy: -0.037 local terms energy: -74.541877 where: bonds (distance) C4'-P energy: -15.600 bonds (distance) P-C4' energy: -14.786 flat angles C4'-P-C4' energy: -15.538 flat angles P-C4'-P energy: -13.582 tors. eta vs tors. theta energy: -15.036 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -147.182515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.182515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.732285 (E_RNA) where: Base-Base interactions energy: -83.934 where: short stacking energy: -46.547 Base-Backbone interact. energy: -0.070 local terms energy: -64.728197 where: bonds (distance) C4'-P energy: -15.601 bonds (distance) P-C4' energy: -13.265 flat angles C4'-P-C4' energy: -12.041 flat angles P-C4'-P energy: -12.385 tors. eta vs tors. theta energy: -11.437 Dist. restrs. and SS energy: 1.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -151.887489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.887489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.861394 (E_RNA) where: Base-Base interactions energy: -93.689 where: short stacking energy: -47.689 Base-Backbone interact. energy: -0.134 local terms energy: -60.037883 where: bonds (distance) C4'-P energy: -12.139 bonds (distance) P-C4' energy: -13.645 flat angles C4'-P-C4' energy: -12.045 flat angles P-C4'-P energy: -10.358 tors. eta vs tors. theta energy: -11.852 Dist. restrs. and SS energy: 1.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -142.344407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.344407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.352277 (E_RNA) where: Base-Base interactions energy: -87.911 where: short stacking energy: -34.021 Base-Backbone interact. energy: -1.291 local terms energy: -53.149882 where: bonds (distance) C4'-P energy: -11.761 bonds (distance) P-C4' energy: -15.226 flat angles C4'-P-C4' energy: -14.707 flat angles P-C4'-P energy: -6.152 tors. eta vs tors. theta energy: -5.303 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -124.927452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.927452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.927452 (E_RNA) where: Base-Base interactions energy: -83.098 where: short stacking energy: -31.975 Base-Backbone interact. energy: 0.415 local terms energy: -42.245086 where: bonds (distance) C4'-P energy: -10.950 bonds (distance) P-C4' energy: -15.445 flat angles C4'-P-C4' energy: -11.175 flat angles P-C4'-P energy: -1.010 tors. eta vs tors. theta energy: -3.665 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: 10, replica: 9 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -128.445354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.445354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.464835 (E_RNA) where: Base-Base interactions energy: -76.863 where: short stacking energy: -24.435 Base-Backbone interact. energy: -0.255 local terms energy: -51.346497 where: bonds (distance) C4'-P energy: -13.903 bonds (distance) P-C4' energy: -17.116 flat angles C4'-P-C4' energy: -9.898 flat angles P-C4'-P energy: -5.336 tors. eta vs tors. theta energy: -5.093 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: 274 Temperature: 0.900000 Total energy: -223.148400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.148400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.447465 (E_RNA) where: Base-Base interactions energy: -146.667 where: short stacking energy: -50.400 Base-Backbone interact. energy: -0.136 local terms energy: -76.644061 where: bonds (distance) C4'-P energy: -16.488 bonds (distance) P-C4' energy: -18.168 flat angles C4'-P-C4' energy: -16.275 flat angles P-C4'-P energy: -10.435 tors. eta vs tors. theta energy: -15.278 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: 2, replica: 10 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -220.413216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.413216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.357307 (E_RNA) where: Base-Base interactions energy: -148.741 where: short stacking energy: -55.045 Base-Backbone interact. energy: -0.185 local terms energy: -72.430655 where: bonds (distance) C4'-P energy: -15.115 bonds (distance) P-C4' energy: -16.205 flat angles C4'-P-C4' energy: -18.761 flat angles P-C4'-P energy: -9.823 tors. eta vs tors. theta energy: -12.527 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -206.036334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.036334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.337950 (E_RNA) where: Base-Base interactions energy: -137.248 where: short stacking energy: -56.489 Base-Backbone interact. energy: -0.374 local terms energy: -68.715663 where: bonds (distance) C4'-P energy: -12.818 bonds (distance) P-C4' energy: -15.557 flat angles C4'-P-C4' energy: -15.561 flat angles P-C4'-P energy: -11.268 tors. eta vs tors. theta energy: -13.512 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: 274 Temperature: 1.050000 Total energy: -160.398737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.398737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.588795 (E_RNA) where: Base-Base interactions energy: -94.811 where: short stacking energy: -48.245 Base-Backbone interact. energy: -0.094 local terms energy: -65.683616 where: bonds (distance) C4'-P energy: -10.470 bonds (distance) P-C4' energy: -15.687 flat angles C4'-P-C4' energy: -17.456 flat angles P-C4'-P energy: -11.634 tors. eta vs tors. theta energy: -10.436 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: 5, replica: 6 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -171.706215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.706215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.726787 (E_RNA) where: Base-Base interactions energy: -107.317 where: short stacking energy: -59.042 Base-Backbone interact. energy: 2.009 local terms energy: -67.418250 where: bonds (distance) C4'-P energy: -15.874 bonds (distance) P-C4' energy: -12.856 flat angles C4'-P-C4' energy: -16.410 flat angles P-C4'-P energy: -5.830 tors. eta vs tors. theta energy: -16.449 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -147.653099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.653099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.680221 (E_RNA) where: Base-Base interactions energy: -82.706 where: short stacking energy: -40.114 Base-Backbone interact. energy: -0.159 local terms energy: -64.815128 where: bonds (distance) C4'-P energy: -17.703 bonds (distance) P-C4' energy: -13.267 flat angles C4'-P-C4' energy: -15.469 flat angles P-C4'-P energy: -11.185 tors. eta vs tors. theta energy: -7.191 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -134.877532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.877532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.013442 (E_RNA) where: Base-Base interactions energy: -71.652 where: short stacking energy: -43.737 Base-Backbone interact. energy: -0.314 local terms energy: -63.046722 where: bonds (distance) C4'-P energy: -13.075 bonds (distance) P-C4' energy: -15.930 flat angles C4'-P-C4' energy: -14.393 flat angles P-C4'-P energy: -8.990 tors. eta vs tors. theta energy: -10.659 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: 4 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -138.764747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.764747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.923689 (E_RNA) where: Base-Base interactions energy: -73.060 where: short stacking energy: -38.213 Base-Backbone interact. energy: -0.067 local terms energy: -65.797061 where: bonds (distance) C4'-P energy: -16.887 bonds (distance) P-C4' energy: -13.392 flat angles C4'-P-C4' energy: -16.205 flat angles P-C4'-P energy: -8.983 tors. eta vs tors. theta energy: -10.330 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: 9 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -132.113819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.113819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.709781 (E_RNA) where: Base-Base interactions energy: -75.322 where: short stacking energy: -28.465 Base-Backbone interact. energy: 0.017 local terms energy: -58.404611 where: bonds (distance) C4'-P energy: -13.237 bonds (distance) P-C4' energy: -13.797 flat angles C4'-P-C4' energy: -12.278 flat angles P-C4'-P energy: -10.259 tors. eta vs tors. theta energy: -8.835 Dist. restrs. and SS energy: 1.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -129.408598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.408598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.435035 (E_RNA) where: Base-Base interactions energy: -79.749 where: short stacking energy: -39.595 Base-Backbone interact. energy: 0.311 local terms energy: -49.996458 where: bonds (distance) C4'-P energy: -15.153 bonds (distance) P-C4' energy: -16.899 flat angles C4'-P-C4' energy: -4.750 flat angles P-C4'-P energy: -10.452 tors. eta vs tors. theta energy: -2.742 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: 2 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -220.834859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.834859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.187878 (E_RNA) where: Base-Base interactions energy: -152.116 where: short stacking energy: -51.213 Base-Backbone interact. energy: -0.138 local terms energy: -68.933638 where: bonds (distance) C4'-P energy: -14.035 bonds (distance) P-C4' energy: -16.061 flat angles C4'-P-C4' energy: -13.651 flat angles P-C4'-P energy: -8.925 tors. eta vs tors. theta energy: -16.262 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: 2, replica: 7 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -216.427392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.427392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.427392 (E_RNA) where: Base-Base interactions energy: -149.154 where: short stacking energy: -55.094 Base-Backbone interact. energy: -0.234 local terms energy: -67.038507 where: bonds (distance) C4'-P energy: -15.864 bonds (distance) P-C4' energy: -17.119 flat angles C4'-P-C4' energy: -12.997 flat angles P-C4'-P energy: -7.229 tors. eta vs tors. theta energy: -13.830 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: 3, replica: 10 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -229.487906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.487906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.464587 (E_RNA) where: Base-Base interactions energy: -158.942 where: short stacking energy: -60.703 Base-Backbone interact. energy: -0.398 local terms energy: -72.123710 where: bonds (distance) C4'-P energy: -16.391 bonds (distance) P-C4' energy: -15.431 flat angles C4'-P-C4' energy: -15.784 flat angles P-C4'-P energy: -10.428 tors. eta vs tors. theta energy: -14.089 Dist. restrs. and SS energy: 1.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -171.943839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.943839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.943839 (E_RNA) where: Base-Base interactions energy: -106.883 where: short stacking energy: -42.246 Base-Backbone interact. energy: 0.456 local terms energy: -65.516512 where: bonds (distance) C4'-P energy: -14.524 bonds (distance) P-C4' energy: -15.927 flat angles C4'-P-C4' energy: -13.538 flat angles P-C4'-P energy: -9.594 tors. eta vs tors. theta energy: -11.933 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: 5, replica: 8 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -155.088196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.088196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.499668 (E_RNA) where: Base-Base interactions energy: -91.188 where: short stacking energy: -48.154 Base-Backbone interact. energy: -0.073 local terms energy: -65.238179 where: bonds (distance) C4'-P energy: -11.754 bonds (distance) P-C4' energy: -14.437 flat angles C4'-P-C4' energy: -17.446 flat angles P-C4'-P energy: -11.899 tors. eta vs tors. theta energy: -9.703 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -152.178241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.178241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.173836 (E_RNA) where: Base-Base interactions energy: -100.896 where: short stacking energy: -52.148 Base-Backbone interact. energy: -0.230 local terms energy: -53.047460 where: bonds (distance) C4'-P energy: -13.514 bonds (distance) P-C4' energy: -13.935 flat angles C4'-P-C4' energy: -9.761 flat angles P-C4'-P energy: -11.135 tors. eta vs tors. theta energy: -4.702 Dist. restrs. and SS energy: 1.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -156.994582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.994582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.994582 (E_RNA) where: Base-Base interactions energy: -91.102 where: short stacking energy: -49.194 Base-Backbone interact. energy: -0.052 local terms energy: -65.840734 where: bonds (distance) C4'-P energy: -16.805 bonds (distance) P-C4' energy: -16.390 flat angles C4'-P-C4' energy: -12.452 flat angles P-C4'-P energy: -8.853 tors. eta vs tors. theta energy: -11.340 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -138.357945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.357945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.363027 (E_RNA) where: Base-Base interactions energy: -75.492 where: short stacking energy: -43.294 Base-Backbone interact. energy: -0.157 local terms energy: -62.713845 where: bonds (distance) C4'-P energy: -16.593 bonds (distance) P-C4' energy: -14.103 flat angles C4'-P-C4' energy: -14.939 flat angles P-C4'-P energy: -6.682 tors. eta vs tors. theta energy: -10.397 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: 9 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -127.456496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.456496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.162426 (E_RNA) where: Base-Base interactions energy: -70.130 where: short stacking energy: -39.320 Base-Backbone interact. energy: -0.113 local terms energy: -57.919298 where: bonds (distance) C4'-P energy: -13.783 bonds (distance) P-C4' energy: -13.232 flat angles C4'-P-C4' energy: -11.856 flat angles P-C4'-P energy: -13.511 tors. eta vs tors. theta energy: -5.537 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -129.459671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.459671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.538119 (E_RNA) where: Base-Base interactions energy: -76.457 where: short stacking energy: -36.279 Base-Backbone interact. energy: 1.037 local terms energy: -54.118915 where: bonds (distance) C4'-P energy: -14.197 bonds (distance) P-C4' energy: -10.334 flat angles C4'-P-C4' energy: -14.480 flat angles P-C4'-P energy: -10.708 tors. eta vs tors. theta energy: -4.400 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -219.156003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.156003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.156003 (E_RNA) where: Base-Base interactions energy: -143.391 where: short stacking energy: -62.035 Base-Backbone interact. energy: -0.259 local terms energy: -75.505924 where: bonds (distance) C4'-P energy: -17.608 bonds (distance) P-C4' energy: -18.873 flat angles C4'-P-C4' energy: -13.909 flat angles P-C4'-P energy: -11.169 tors. eta vs tors. theta energy: -13.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -217.455330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.455330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.382285 (E_RNA) where: Base-Base interactions energy: -152.774 where: short stacking energy: -52.212 Base-Backbone interact. energy: -0.919 local terms energy: -64.688834 where: bonds (distance) C4'-P energy: -13.978 bonds (distance) P-C4' energy: -16.175 flat angles C4'-P-C4' energy: -10.094 flat angles P-C4'-P energy: -6.856 tors. eta vs tors. theta energy: -17.586 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -230.650360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.650360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.734910 (E_RNA) where: Base-Base interactions energy: -156.395 where: short stacking energy: -61.207 Base-Backbone interact. energy: -0.420 local terms energy: -75.919386 where: bonds (distance) C4'-P energy: -16.528 bonds (distance) P-C4' energy: -13.291 flat angles C4'-P-C4' energy: -15.613 flat angles P-C4'-P energy: -11.466 tors. eta vs tors. theta energy: -19.021 Dist. restrs. and SS energy: 2.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -175.696390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.696390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.710241 (E_RNA) where: Base-Base interactions energy: -107.841 where: short stacking energy: -60.047 Base-Backbone interact. energy: -0.164 local terms energy: -67.705044 where: bonds (distance) C4'-P energy: -13.540 bonds (distance) P-C4' energy: -18.327 flat angles C4'-P-C4' energy: -11.541 flat angles P-C4'-P energy: -7.918 tors. eta vs tors. theta energy: -16.379 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: 8 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -176.958649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.958649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.995655 (E_RNA) where: Base-Base interactions energy: -104.660 where: short stacking energy: -55.299 Base-Backbone interact. energy: -0.614 local terms energy: -71.722534 where: bonds (distance) C4'-P energy: -17.372 bonds (distance) P-C4' energy: -10.856 flat angles C4'-P-C4' energy: -15.089 flat angles P-C4'-P energy: -12.119 tors. eta vs tors. theta energy: -16.286 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: 1 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -149.233490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.233490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.233490 (E_RNA) where: Base-Base interactions energy: -87.627 where: short stacking energy: -42.829 Base-Backbone interact. energy: -0.289 local terms energy: -61.317628 where: bonds (distance) C4'-P energy: -12.358 bonds (distance) P-C4' energy: -14.097 flat angles C4'-P-C4' energy: -14.956 flat angles P-C4'-P energy: -9.075 tors. eta vs tors. theta energy: -10.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -145.967271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.967271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.605161 (E_RNA) where: Base-Base interactions energy: -85.485 where: short stacking energy: -42.894 Base-Backbone interact. energy: -0.693 local terms energy: -60.427255 where: bonds (distance) C4'-P energy: -14.963 bonds (distance) P-C4' energy: -17.978 flat angles C4'-P-C4' energy: -10.091 flat angles P-C4'-P energy: -9.607 tors. eta vs tors. theta energy: -7.788 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -133.899529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.899529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.348622 (E_RNA) where: Base-Base interactions energy: -79.870 where: short stacking energy: -44.729 Base-Backbone interact. energy: -0.603 local terms energy: -56.875391 where: bonds (distance) C4'-P energy: -12.259 bonds (distance) P-C4' energy: -13.797 flat angles C4'-P-C4' energy: -15.336 flat angles P-C4'-P energy: -6.703 tors. eta vs tors. theta energy: -8.781 Dist. restrs. and SS energy: 3.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -125.481178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.481178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.481178 (E_RNA) where: Base-Base interactions energy: -77.235 where: short stacking energy: -38.903 Base-Backbone interact. energy: 0.442 local terms energy: -48.687869 where: bonds (distance) C4'-P energy: -14.366 bonds (distance) P-C4' energy: -13.474 flat angles C4'-P-C4' energy: -6.263 flat angles P-C4'-P energy: -8.472 tors. eta vs tors. theta energy: -6.113 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -116.846715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.846715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.033552 (E_RNA) where: Base-Base interactions energy: -63.587 where: short stacking energy: -34.682 Base-Backbone interact. energy: -0.996 local terms energy: -52.450043 where: bonds (distance) C4'-P energy: -10.922 bonds (distance) P-C4' energy: -15.333 flat angles C4'-P-C4' energy: -11.295 flat angles P-C4'-P energy: -8.785 tors. eta vs tors. theta energy: -6.116 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: 1, replica: 7 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -220.243920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.243920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.268769 (E_RNA) where: Base-Base interactions energy: -142.791 where: short stacking energy: -55.311 Base-Backbone interact. energy: -0.179 local terms energy: -77.299234 where: bonds (distance) C4'-P energy: -15.563 bonds (distance) P-C4' energy: -15.496 flat angles C4'-P-C4' energy: -17.664 flat angles P-C4'-P energy: -10.154 tors. eta vs tors. theta energy: -18.423 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -225.440811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.440811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.607407 (E_RNA) where: Base-Base interactions energy: -157.105 where: short stacking energy: -63.819 Base-Backbone interact. energy: -0.076 local terms energy: -68.426727 where: bonds (distance) C4'-P energy: -15.463 bonds (distance) P-C4' energy: -14.770 flat angles C4'-P-C4' energy: -18.153 flat angles P-C4'-P energy: -2.461 tors. eta vs tors. theta energy: -17.579 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: 277 Temperature: 1.000000 Total energy: -215.871056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.871056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.589921 (E_RNA) where: Base-Base interactions energy: -145.846 where: short stacking energy: -56.183 Base-Backbone interact. energy: -0.307 local terms energy: -70.437451 where: bonds (distance) C4'-P energy: -16.361 bonds (distance) P-C4' energy: -16.103 flat angles C4'-P-C4' energy: -14.908 flat angles P-C4'-P energy: -7.338 tors. eta vs tors. theta energy: -15.727 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -199.661645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.661645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.661645 (E_RNA) where: Base-Base interactions energy: -131.930 where: short stacking energy: -54.867 Base-Backbone interact. energy: -0.138 local terms energy: -67.594385 where: bonds (distance) C4'-P energy: -14.516 bonds (distance) P-C4' energy: -17.668 flat angles C4'-P-C4' energy: -12.479 flat angles P-C4'-P energy: -9.442 tors. eta vs tors. theta energy: -13.490 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: 5, replica: 6 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -158.089175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.089175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.136865 (E_RNA) where: Base-Base interactions energy: -92.939 where: short stacking energy: -46.124 Base-Backbone interact. energy: -0.092 local terms energy: -65.105729 where: bonds (distance) C4'-P energy: -16.358 bonds (distance) P-C4' energy: -16.187 flat angles C4'-P-C4' energy: -15.883 flat angles P-C4'-P energy: -9.118 tors. eta vs tors. theta energy: -7.560 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: 3 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -150.141404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.141404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.147695 (E_RNA) where: Base-Base interactions energy: -88.772 where: short stacking energy: -35.429 Base-Backbone interact. energy: -0.025 local terms energy: -61.351119 where: bonds (distance) C4'-P energy: -12.879 bonds (distance) P-C4' energy: -16.148 flat angles C4'-P-C4' energy: -15.943 flat angles P-C4'-P energy: -7.479 tors. eta vs tors. theta energy: -8.903 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: 7, replica: 1 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -152.770206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.770206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.830710 (E_RNA) where: Base-Base interactions energy: -91.856 where: short stacking energy: -44.768 Base-Backbone interact. energy: -0.054 local terms energy: -60.920857 where: bonds (distance) C4'-P energy: -15.812 bonds (distance) P-C4' energy: -10.944 flat angles C4'-P-C4' energy: -15.681 flat angles P-C4'-P energy: -9.301 tors. eta vs tors. theta energy: -9.183 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: 277 Temperature: 1.250000 Total energy: -154.799241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.799241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.817694 (E_RNA) where: Base-Base interactions energy: -97.802 where: short stacking energy: -45.930 Base-Backbone interact. energy: -0.383 local terms energy: -56.633337 where: bonds (distance) C4'-P energy: -17.514 bonds (distance) P-C4' energy: -10.595 flat angles C4'-P-C4' energy: -10.503 flat angles P-C4'-P energy: -5.277 tors. eta vs tors. theta energy: -12.744 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: 5 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -139.853807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.853807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.910803 (E_RNA) where: Base-Base interactions energy: -89.426 where: short stacking energy: -37.791 Base-Backbone interact. energy: 0.696 local terms energy: -51.181245 where: bonds (distance) C4'-P energy: -7.734 bonds (distance) P-C4' energy: -11.440 flat angles C4'-P-C4' energy: -17.402 flat angles P-C4'-P energy: -7.618 tors. eta vs tors. theta energy: -6.988 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: 277 Temperature: 1.350000 Total energy: -109.866532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.866532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.255384 (E_RNA) where: Base-Base interactions energy: -60.455 where: short stacking energy: -30.381 Base-Backbone interact. energy: 0.368 local terms energy: -53.169096 where: bonds (distance) C4'-P energy: -18.452 bonds (distance) P-C4' energy: -13.200 flat angles C4'-P-C4' energy: -9.005 flat angles P-C4'-P energy: -9.904 tors. eta vs tors. theta energy: -2.608 Dist. restrs. and SS energy: 3.389 (S_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: 278 Temperature: 0.900000 Total energy: -215.919160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.919160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.759573 (E_RNA) where: Base-Base interactions energy: -149.977 where: short stacking energy: -60.734 Base-Backbone interact. energy: -0.907 local terms energy: -66.875885 where: bonds (distance) C4'-P energy: -13.894 bonds (distance) P-C4' energy: -14.140 flat angles C4'-P-C4' energy: -14.017 flat angles P-C4'-P energy: -8.279 tors. eta vs tors. theta energy: -16.546 Dist. restrs. and SS energy: 1.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -208.782368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.782368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.782368 (E_RNA) where: Base-Base interactions energy: -134.935 where: short stacking energy: -55.612 Base-Backbone interact. energy: -0.402 local terms energy: -73.445759 where: bonds (distance) C4'-P energy: -17.956 bonds (distance) P-C4' energy: -15.622 flat angles C4'-P-C4' energy: -14.428 flat angles P-C4'-P energy: -11.596 tors. eta vs tors. theta energy: -13.844 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: 3, replica: 2 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -222.103308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.103308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.801764 (E_RNA) where: Base-Base interactions energy: -151.951 where: short stacking energy: -56.524 Base-Backbone interact. energy: -0.681 local terms energy: -70.169371 where: bonds (distance) C4'-P energy: -13.353 bonds (distance) P-C4' energy: -13.816 flat angles C4'-P-C4' energy: -16.846 flat angles P-C4'-P energy: -8.282 tors. eta vs tors. theta energy: -17.873 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -188.684924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.684924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.749044 (E_RNA) where: Base-Base interactions energy: -115.456 where: short stacking energy: -51.409 Base-Backbone interact. energy: -0.416 local terms energy: -72.877144 where: bonds (distance) C4'-P energy: -14.196 bonds (distance) P-C4' energy: -17.961 flat angles C4'-P-C4' energy: -13.546 flat angles P-C4'-P energy: -11.792 tors. eta vs tors. theta energy: -15.382 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -155.960093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.960093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.093335 (E_RNA) where: Base-Base interactions energy: -89.636 where: short stacking energy: -54.784 Base-Backbone interact. energy: 0.234 local terms energy: -66.690550 where: bonds (distance) C4'-P energy: -13.575 bonds (distance) P-C4' energy: -14.183 flat angles C4'-P-C4' energy: -13.586 flat angles P-C4'-P energy: -10.667 tors. eta vs tors. theta energy: -14.679 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: 6 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -155.504604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.504604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.605688 (E_RNA) where: Base-Base interactions energy: -86.606 where: short stacking energy: -46.994 Base-Backbone interact. energy: -0.012 local terms energy: -68.987703 where: bonds (distance) C4'-P energy: -11.083 bonds (distance) P-C4' energy: -16.779 flat angles C4'-P-C4' energy: -18.212 flat angles P-C4'-P energy: -8.220 tors. eta vs tors. theta energy: -14.694 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: 4 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -168.220212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.220212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.704285 (E_RNA) where: Base-Base interactions energy: -99.270 where: short stacking energy: -48.687 Base-Backbone interact. energy: -0.211 local terms energy: -69.223740 where: bonds (distance) C4'-P energy: -14.218 bonds (distance) P-C4' energy: -14.616 flat angles C4'-P-C4' energy: -14.764 flat angles P-C4'-P energy: -11.974 tors. eta vs tors. theta energy: -13.651 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -142.871898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.871898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.888575 (E_RNA) where: Base-Base interactions energy: -84.061 where: short stacking energy: -49.343 Base-Backbone interact. energy: -0.294 local terms energy: -58.533349 where: bonds (distance) C4'-P energy: -11.261 bonds (distance) P-C4' energy: -13.610 flat angles C4'-P-C4' energy: -14.030 flat angles P-C4'-P energy: -9.332 tors. eta vs tors. theta energy: -10.300 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: 5 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -120.591471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.591471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.591471 (E_RNA) where: Base-Base interactions energy: -77.346 where: short stacking energy: -34.844 Base-Backbone interact. energy: -0.553 local terms energy: -42.692012 where: bonds (distance) C4'-P energy: -2.365 bonds (distance) P-C4' energy: -15.803 flat angles C4'-P-C4' energy: -14.754 flat angles P-C4'-P energy: -9.592 tors. eta vs tors. theta energy: -0.178 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: 10, replica: 9 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -98.743572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.743572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.158296 (E_RNA) where: Base-Base interactions energy: -45.791 where: short stacking energy: -35.286 Base-Backbone interact. energy: -0.629 local terms energy: -53.737660 where: bonds (distance) C4'-P energy: -11.227 bonds (distance) P-C4' energy: -15.770 flat angles C4'-P-C4' energy: -14.486 flat angles P-C4'-P energy: -7.513 tors. eta vs tors. theta energy: -4.741 Dist. restrs. and SS energy: 1.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -232.974496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.974496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.170150 (E_RNA) where: Base-Base interactions energy: -164.422 where: short stacking energy: -57.157 Base-Backbone interact. energy: 0.287 local terms energy: -70.035417 where: bonds (distance) C4'-P energy: -14.313 bonds (distance) P-C4' energy: -16.929 flat angles C4'-P-C4' energy: -12.925 flat angles P-C4'-P energy: -11.856 tors. eta vs tors. theta energy: -14.013 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -221.605821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.605821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.748482 (E_RNA) where: Base-Base interactions energy: -151.808 where: short stacking energy: -49.345 Base-Backbone interact. energy: 0.501 local terms energy: -70.441520 where: bonds (distance) C4'-P energy: -15.809 bonds (distance) P-C4' energy: -16.749 flat angles C4'-P-C4' energy: -13.704 flat angles P-C4'-P energy: -7.449 tors. eta vs tors. theta energy: -16.731 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: 3, replica: 7 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -203.375278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.375278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.375278 (E_RNA) where: Base-Base interactions energy: -137.917 where: short stacking energy: -47.695 Base-Backbone interact. energy: -1.958 local terms energy: -63.499976 where: bonds (distance) C4'-P energy: -16.311 bonds (distance) P-C4' energy: -14.908 flat angles C4'-P-C4' energy: -12.755 flat angles P-C4'-P energy: -11.177 tors. eta vs tors. theta energy: -8.350 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: 4, replica: 8 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -194.346009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.346009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.346009 (E_RNA) where: Base-Base interactions energy: -122.909 where: short stacking energy: -59.063 Base-Backbone interact. energy: -0.161 local terms energy: -71.276334 where: bonds (distance) C4'-P energy: -10.745 bonds (distance) P-C4' energy: -11.859 flat angles C4'-P-C4' energy: -16.492 flat angles P-C4'-P energy: -12.867 tors. eta vs tors. theta energy: -19.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -175.603044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.603044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.616855 (E_RNA) where: Base-Base interactions energy: -105.331 where: short stacking energy: -62.069 Base-Backbone interact. energy: -0.025 local terms energy: -70.260597 where: bonds (distance) C4'-P energy: -17.927 bonds (distance) P-C4' energy: -12.299 flat angles C4'-P-C4' energy: -17.134 flat angles P-C4'-P energy: -8.636 tors. eta vs tors. theta energy: -14.266 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: 6 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -160.340205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.340205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.340205 (E_RNA) where: Base-Base interactions energy: -91.391 where: short stacking energy: -47.483 Base-Backbone interact. energy: -0.050 local terms energy: -68.899935 where: bonds (distance) C4'-P energy: -13.388 bonds (distance) P-C4' energy: -13.098 flat angles C4'-P-C4' energy: -12.361 flat angles P-C4'-P energy: -15.489 tors. eta vs tors. theta energy: -14.564 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: 4 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -151.304794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.304794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.358969 (E_RNA) where: Base-Base interactions energy: -84.955 where: short stacking energy: -41.374 Base-Backbone interact. energy: -0.079 local terms energy: -66.324648 where: bonds (distance) C4'-P energy: -11.543 bonds (distance) P-C4' energy: -18.552 flat angles C4'-P-C4' energy: -12.161 flat angles P-C4'-P energy: -12.370 tors. eta vs tors. theta energy: -11.700 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -125.017063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.017063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.216013 (E_RNA) where: Base-Base interactions energy: -70.441 where: short stacking energy: -31.032 Base-Backbone interact. energy: -0.400 local terms energy: -54.374784 where: bonds (distance) C4'-P energy: -12.413 bonds (distance) P-C4' energy: -13.940 flat angles C4'-P-C4' energy: -15.621 flat angles P-C4'-P energy: -7.461 tors. eta vs tors. theta energy: -4.941 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: 1 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -145.111352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.111352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.127490 (E_RNA) where: Base-Base interactions energy: -94.514 where: short stacking energy: -40.087 Base-Backbone interact. energy: 1.707 local terms energy: -52.320281 where: bonds (distance) C4'-P energy: -8.745 bonds (distance) P-C4' energy: -15.780 flat angles C4'-P-C4' energy: -12.392 flat angles P-C4'-P energy: -8.186 tors. eta vs tors. theta energy: -7.218 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -96.454462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.454462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.575523 (E_RNA) where: Base-Base interactions energy: -47.814 where: short stacking energy: -11.120 Base-Backbone interact. energy: -0.371 local terms energy: -49.390435 where: bonds (distance) C4'-P energy: -16.532 bonds (distance) P-C4' energy: -10.971 flat angles C4'-P-C4' energy: -13.950 flat angles P-C4'-P energy: -9.110 tors. eta vs tors. theta energy: 1.173 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -235.433101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.433101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.185308 (E_RNA) where: Base-Base interactions energy: -155.954 where: short stacking energy: -67.452 Base-Backbone interact. energy: -0.083 local terms energy: -81.147544 where: bonds (distance) C4'-P energy: -16.557 bonds (distance) P-C4' energy: -17.649 flat angles C4'-P-C4' energy: -18.343 flat angles P-C4'-P energy: -13.066 tors. eta vs tors. theta energy: -15.533 Dist. restrs. and SS energy: 1.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -201.990155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.990155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.159028 (E_RNA) where: Base-Base interactions energy: -127.196 where: short stacking energy: -52.942 Base-Backbone interact. energy: -0.061 local terms energy: -74.902263 where: bonds (distance) C4'-P energy: -16.080 bonds (distance) P-C4' energy: -15.521 flat angles C4'-P-C4' energy: -15.256 flat angles P-C4'-P energy: -11.842 tors. eta vs tors. theta energy: -16.202 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: 3, replica: 8 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -176.370617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.370617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.370617 (E_RNA) where: Base-Base interactions energy: -109.216 where: short stacking energy: -47.457 Base-Backbone interact. energy: -0.175 local terms energy: -66.978990 where: bonds (distance) C4'-P energy: -14.388 bonds (distance) P-C4' energy: -17.103 flat angles C4'-P-C4' energy: -10.934 flat angles P-C4'-P energy: -9.014 tors. eta vs tors. theta energy: -15.540 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: 4, replica: 7 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -194.786631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.786631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.811617 (E_RNA) where: Base-Base interactions energy: -126.559 where: short stacking energy: -64.032 Base-Backbone interact. energy: -0.301 local terms energy: -67.951344 where: bonds (distance) C4'-P energy: -14.658 bonds (distance) P-C4' energy: -13.540 flat angles C4'-P-C4' energy: -16.886 flat angles P-C4'-P energy: -7.507 tors. eta vs tors. theta energy: -15.360 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: 280 Temperature: 1.100000 Total energy: -157.904753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.904753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.011547 (E_RNA) where: Base-Base interactions energy: -91.333 where: short stacking energy: -39.024 Base-Backbone interact. energy: -0.886 local terms energy: -65.792208 where: bonds (distance) C4'-P energy: -15.029 bonds (distance) P-C4' energy: -15.657 flat angles C4'-P-C4' energy: -11.904 flat angles P-C4'-P energy: -9.862 tors. eta vs tors. theta energy: -13.341 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: 3 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -157.357385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.357385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.357385 (E_RNA) where: Base-Base interactions energy: -93.229 where: short stacking energy: -47.187 Base-Backbone interact. energy: -0.223 local terms energy: -63.905539 where: bonds (distance) C4'-P energy: -13.212 bonds (distance) P-C4' energy: -15.364 flat angles C4'-P-C4' energy: -15.957 flat angles P-C4'-P energy: -2.872 tors. eta vs tors. theta energy: -16.501 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: 7, replica: 5 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -143.685988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.685988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.997940 (E_RNA) where: Base-Base interactions energy: -78.224 where: short stacking energy: -41.863 Base-Backbone interact. energy: -0.446 local terms energy: -66.327932 where: bonds (distance) C4'-P energy: -14.243 bonds (distance) P-C4' energy: -16.043 flat angles C4'-P-C4' energy: -15.231 flat angles P-C4'-P energy: -12.267 tors. eta vs tors. theta energy: -8.545 Dist. restrs. and SS energy: 1.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -128.049864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.049864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.304678 (E_RNA) where: Base-Base interactions energy: -71.853 where: short stacking energy: -34.713 Base-Backbone interact. energy: -0.034 local terms energy: -59.417065 where: bonds (distance) C4'-P energy: -12.633 bonds (distance) P-C4' energy: -16.858 flat angles C4'-P-C4' energy: -13.597 flat angles P-C4'-P energy: -9.897 tors. eta vs tors. theta energy: -6.432 Dist. restrs. and SS energy: 3.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -141.275966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.275966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.277080 (E_RNA) where: Base-Base interactions energy: -81.723 where: short stacking energy: -44.500 Base-Backbone interact. energy: 0.378 local terms energy: -59.931718 where: bonds (distance) C4'-P energy: -9.440 bonds (distance) P-C4' energy: -13.923 flat angles C4'-P-C4' energy: -11.329 flat angles P-C4'-P energy: -10.306 tors. eta vs tors. theta energy: -14.933 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: 280 Temperature: 1.350000 Total energy: -101.467568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.467568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.724283 (E_RNA) where: Base-Base interactions energy: -54.233 where: short stacking energy: -31.338 Base-Backbone interact. energy: -0.198 local terms energy: -47.292808 where: bonds (distance) C4'-P energy: -10.748 bonds (distance) P-C4' energy: -14.053 flat angles C4'-P-C4' energy: -14.783 flat angles P-C4'-P energy: -6.225 tors. eta vs tors. theta energy: -1.484 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -230.055029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.055029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.286351 (E_RNA) where: Base-Base interactions energy: -155.341 where: short stacking energy: -63.010 Base-Backbone interact. energy: -0.305 local terms energy: -75.639791 where: bonds (distance) C4'-P energy: -13.865 bonds (distance) P-C4' energy: -17.368 flat angles C4'-P-C4' energy: -15.803 flat angles P-C4'-P energy: -10.818 tors. eta vs tors. theta energy: -17.785 Dist. restrs. and SS energy: 1.231 (S_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: 281 Temperature: 0.950000 Total energy: -215.832250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.832250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.276886 (E_RNA) where: Base-Base interactions energy: -141.675 where: short stacking energy: -56.552 Base-Backbone interact. energy: -1.196 local terms energy: -74.405379 where: bonds (distance) C4'-P energy: -14.101 bonds (distance) P-C4' energy: -17.801 flat angles C4'-P-C4' energy: -16.033 flat angles P-C4'-P energy: -12.370 tors. eta vs tors. theta energy: -14.102 Dist. restrs. and SS energy: 1.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -179.790009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.790009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.790009 (E_RNA) where: Base-Base interactions energy: -108.347 where: short stacking energy: -64.730 Base-Backbone interact. energy: -0.066 local terms energy: -71.376972 where: bonds (distance) C4'-P energy: -13.210 bonds (distance) P-C4' energy: -15.356 flat angles C4'-P-C4' energy: -13.327 flat angles P-C4'-P energy: -12.868 tors. eta vs tors. theta energy: -16.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -177.810378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.810378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.810378 (E_RNA) where: Base-Base interactions energy: -115.698 where: short stacking energy: -48.293 Base-Backbone interact. energy: -0.365 local terms energy: -61.746589 where: bonds (distance) C4'-P energy: -12.789 bonds (distance) P-C4' energy: -11.666 flat angles C4'-P-C4' energy: -17.996 flat angles P-C4'-P energy: -12.050 tors. eta vs tors. theta energy: -7.246 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: 6 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -162.442387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.442387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.442387 (E_RNA) where: Base-Base interactions energy: -93.732 where: short stacking energy: -51.225 Base-Backbone interact. energy: -0.205 local terms energy: -68.505537 where: bonds (distance) C4'-P energy: -15.173 bonds (distance) P-C4' energy: -15.099 flat angles C4'-P-C4' energy: -11.597 flat angles P-C4'-P energy: -13.426 tors. eta vs tors. theta energy: -13.211 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: 6, replica: 3 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -154.950192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.950192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.950192 (E_RNA) where: Base-Base interactions energy: -86.915 where: short stacking energy: -45.558 Base-Backbone interact. energy: -0.103 local terms energy: -67.932846 where: bonds (distance) C4'-P energy: -15.587 bonds (distance) P-C4' energy: -15.975 flat angles C4'-P-C4' energy: -17.204 flat angles P-C4'-P energy: -6.852 tors. eta vs tors. theta energy: -12.315 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: 7, replica: 5 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -145.731311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.731311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.345598 (E_RNA) where: Base-Base interactions energy: -81.668 where: short stacking energy: -37.727 Base-Backbone interact. energy: -0.220 local terms energy: -64.457822 where: bonds (distance) C4'-P energy: -13.117 bonds (distance) P-C4' energy: -19.299 flat angles C4'-P-C4' energy: -11.616 flat angles P-C4'-P energy: -10.047 tors. eta vs tors. theta energy: -10.379 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -142.627312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.627312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.673073 (E_RNA) where: Base-Base interactions energy: -83.814 where: short stacking energy: -46.579 Base-Backbone interact. energy: 0.248 local terms energy: -59.107535 where: bonds (distance) C4'-P energy: -13.691 bonds (distance) P-C4' energy: -11.007 flat angles C4'-P-C4' energy: -14.364 flat angles P-C4'-P energy: -11.988 tors. eta vs tors. theta energy: -8.058 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: 4 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -128.245173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.245173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.245173 (E_RNA) where: Base-Base interactions energy: -73.476 where: short stacking energy: -27.694 Base-Backbone interact. energy: -0.452 local terms energy: -54.317668 where: bonds (distance) C4'-P energy: -17.856 bonds (distance) P-C4' energy: -14.881 flat angles C4'-P-C4' energy: -12.921 flat angles P-C4'-P energy: -4.120 tors. eta vs tors. theta energy: -4.539 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: 10, replica: 9 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -107.993855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.993855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.006782 (E_RNA) where: Base-Base interactions energy: -49.276 where: short stacking energy: -23.723 Base-Backbone interact. energy: -1.032 local terms energy: -57.699048 where: bonds (distance) C4'-P energy: -15.605 bonds (distance) P-C4' energy: -16.946 flat angles C4'-P-C4' energy: -11.841 flat angles P-C4'-P energy: -8.348 tors. eta vs tors. theta energy: -4.959 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: 10 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -236.342592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.342592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.384217 (E_RNA) where: Base-Base interactions energy: -167.479 where: short stacking energy: -60.843 Base-Backbone interact. energy: -0.359 local terms energy: -69.546030 where: bonds (distance) C4'-P energy: -17.372 bonds (distance) P-C4' energy: -13.849 flat angles C4'-P-C4' energy: -13.276 flat angles P-C4'-P energy: -6.815 tors. eta vs tors. theta energy: -18.234 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -219.783132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.783132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.800129 (E_RNA) where: Base-Base interactions energy: -142.981 where: short stacking energy: -48.226 Base-Backbone interact. energy: 0.019 local terms energy: -76.837736 where: bonds (distance) C4'-P energy: -17.207 bonds (distance) P-C4' energy: -17.724 flat angles C4'-P-C4' energy: -12.820 flat angles P-C4'-P energy: -11.433 tors. eta vs tors. theta energy: -17.654 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -201.431391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.431391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.472050 (E_RNA) where: Base-Base interactions energy: -124.704 where: short stacking energy: -50.343 Base-Backbone interact. energy: -0.139 local terms energy: -76.628945 where: bonds (distance) C4'-P energy: -16.398 bonds (distance) P-C4' energy: -18.662 flat angles C4'-P-C4' energy: -14.750 flat angles P-C4'-P energy: -12.369 tors. eta vs tors. theta energy: -14.450 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: 8 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -188.734592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.734592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.994845 (E_RNA) where: Base-Base interactions energy: -116.572 where: short stacking energy: -62.122 Base-Backbone interact. energy: -0.100 local terms energy: -72.323159 where: bonds (distance) C4'-P energy: -16.168 bonds (distance) P-C4' energy: -10.588 flat angles C4'-P-C4' energy: -17.126 flat angles P-C4'-P energy: -11.064 tors. eta vs tors. theta energy: -17.377 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: 5, replica: 3 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -147.981142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.981142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.981142 (E_RNA) where: Base-Base interactions energy: -81.522 where: short stacking energy: -40.362 Base-Backbone interact. energy: -0.298 local terms energy: -66.161759 where: bonds (distance) C4'-P energy: -12.957 bonds (distance) P-C4' energy: -15.579 flat angles C4'-P-C4' energy: -16.611 flat angles P-C4'-P energy: -11.131 tors. eta vs tors. theta energy: -9.883 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: 6, replica: 6 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -164.307604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.307604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.437654 (E_RNA) where: Base-Base interactions energy: -103.392 where: short stacking energy: -52.717 Base-Backbone interact. energy: -0.046 local terms energy: -60.999959 where: bonds (distance) C4'-P energy: -16.933 bonds (distance) P-C4' energy: -13.524 flat angles C4'-P-C4' energy: -12.818 flat angles P-C4'-P energy: -7.718 tors. eta vs tors. theta energy: -10.006 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: 1 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -156.742679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.742679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.818099 (E_RNA) where: Base-Base interactions energy: -91.355 where: short stacking energy: -39.753 Base-Backbone interact. energy: -1.164 local terms energy: -64.298376 where: bonds (distance) C4'-P energy: -17.070 bonds (distance) P-C4' energy: -13.334 flat angles C4'-P-C4' energy: -13.818 flat angles P-C4'-P energy: -8.365 tors. eta vs tors. theta energy: -11.712 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: 282 Temperature: 1.250000 Total energy: -148.870324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.870324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.903180 (E_RNA) where: Base-Base interactions energy: -85.107 where: short stacking energy: -45.426 Base-Backbone interact. energy: -0.002 local terms energy: -63.793756 where: bonds (distance) C4'-P energy: -8.707 bonds (distance) P-C4' energy: -15.670 flat angles C4'-P-C4' energy: -15.637 flat angles P-C4'-P energy: -10.734 tors. eta vs tors. theta energy: -13.046 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: 282 Temperature: 1.300000 Total energy: -126.570256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.570256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.570256 (E_RNA) where: Base-Base interactions energy: -76.989 where: short stacking energy: -35.200 Base-Backbone interact. energy: 0.213 local terms energy: -49.794084 where: bonds (distance) C4'-P energy: -14.906 bonds (distance) P-C4' energy: -12.796 flat angles C4'-P-C4' energy: -15.748 flat angles P-C4'-P energy: -6.588 tors. eta vs tors. theta energy: 0.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -105.143801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.143801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.143801 (E_RNA) where: Base-Base interactions energy: -50.672 where: short stacking energy: -23.856 Base-Backbone interact. energy: -0.126 local terms energy: -54.345838 where: bonds (distance) C4'-P energy: -13.939 bonds (distance) P-C4' energy: -14.252 flat angles C4'-P-C4' energy: -11.357 flat angles P-C4'-P energy: -10.183 tors. eta vs tors. theta energy: -4.616 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: 10 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -230.713985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.713985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.965302 (E_RNA) where: Base-Base interactions energy: -154.987 where: short stacking energy: -61.679 Base-Backbone interact. energy: -0.224 local terms energy: -76.753424 where: bonds (distance) C4'-P energy: -16.146 bonds (distance) P-C4' energy: -17.494 flat angles C4'-P-C4' energy: -17.222 flat angles P-C4'-P energy: -9.595 tors. eta vs tors. theta energy: -16.295 Dist. restrs. and SS energy: 1.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -220.221161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.221161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.530836 (E_RNA) where: Base-Base interactions energy: -151.145 where: short stacking energy: -53.437 Base-Backbone interact. energy: -0.412 local terms energy: -68.974196 where: bonds (distance) C4'-P energy: -18.805 bonds (distance) P-C4' energy: -15.082 flat angles C4'-P-C4' energy: -13.890 flat angles P-C4'-P energy: -8.432 tors. eta vs tors. theta energy: -12.766 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -204.864281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.864281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.864281 (E_RNA) where: Base-Base interactions energy: -135.379 where: short stacking energy: -58.530 Base-Backbone interact. energy: 1.729 local terms energy: -71.214452 where: bonds (distance) C4'-P energy: -14.752 bonds (distance) P-C4' energy: -14.493 flat angles C4'-P-C4' energy: -14.727 flat angles P-C4'-P energy: -10.866 tors. eta vs tors. theta energy: -16.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -183.193887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.193887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.193887 (E_RNA) where: Base-Base interactions energy: -115.381 where: short stacking energy: -50.290 Base-Backbone interact. energy: -0.265 local terms energy: -67.547021 where: bonds (distance) C4'-P energy: -16.027 bonds (distance) P-C4' energy: -19.535 flat angles C4'-P-C4' energy: -13.422 flat angles P-C4'-P energy: -8.289 tors. eta vs tors. theta energy: -10.274 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: 5, replica: 3 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -159.840297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.840297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.851040 (E_RNA) where: Base-Base interactions energy: -96.688 where: short stacking energy: -58.597 Base-Backbone interact. energy: -0.324 local terms energy: -62.839247 where: bonds (distance) C4'-P energy: -11.303 bonds (distance) P-C4' energy: -16.220 flat angles C4'-P-C4' energy: -16.585 flat angles P-C4'-P energy: -8.148 tors. eta vs tors. theta energy: -10.584 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -152.159946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.159946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.178351 (E_RNA) where: Base-Base interactions energy: -86.444 where: short stacking energy: -44.107 Base-Backbone interact. energy: -0.394 local terms energy: -65.340387 where: bonds (distance) C4'-P energy: -15.406 bonds (distance) P-C4' energy: -16.410 flat angles C4'-P-C4' energy: -16.340 flat angles P-C4'-P energy: -9.734 tors. eta vs tors. theta energy: -7.450 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: 283 Temperature: 1.200000 Total energy: -138.206049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.206049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.356824 (E_RNA) where: Base-Base interactions energy: -84.530 where: short stacking energy: -44.987 Base-Backbone interact. energy: -0.180 local terms energy: -54.646778 where: bonds (distance) C4'-P energy: -12.826 bonds (distance) P-C4' energy: -16.933 flat angles C4'-P-C4' energy: -10.988 flat angles P-C4'-P energy: -3.379 tors. eta vs tors. theta energy: -10.520 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -141.466540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.466540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.527427 (E_RNA) where: Base-Base interactions energy: -85.802 where: short stacking energy: -38.999 Base-Backbone interact. energy: 0.633 local terms energy: -56.359238 where: bonds (distance) C4'-P energy: -15.864 bonds (distance) P-C4' energy: -14.459 flat angles C4'-P-C4' energy: -10.863 flat angles P-C4'-P energy: -9.206 tors. eta vs tors. theta energy: -5.966 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: 4 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -133.439958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.439958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.196110 (E_RNA) where: Base-Base interactions energy: -81.899 where: short stacking energy: -43.095 Base-Backbone interact. energy: -0.162 local terms energy: -52.134519 where: bonds (distance) C4'-P energy: -11.240 bonds (distance) P-C4' energy: -14.104 flat angles C4'-P-C4' energy: -11.854 flat angles P-C4'-P energy: -8.475 tors. eta vs tors. theta energy: -6.463 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: 10, replica: 9 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -112.393284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.393284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.823329 (E_RNA) where: Base-Base interactions energy: -76.512 where: short stacking energy: -24.440 Base-Backbone interact. energy: -0.445 local terms energy: -36.865915 where: bonds (distance) C4'-P energy: -8.685 bonds (distance) P-C4' energy: -10.689 flat angles C4'-P-C4' energy: -11.730 flat angles P-C4'-P energy: -5.523 tors. eta vs tors. theta energy: -0.238 Dist. restrs. and SS energy: 1.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -227.214803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.214803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.832487 (E_RNA) where: Base-Base interactions energy: -153.443 where: short stacking energy: -61.444 Base-Backbone interact. energy: -0.288 local terms energy: -75.100791 where: bonds (distance) C4'-P energy: -14.620 bonds (distance) P-C4' energy: -16.282 flat angles C4'-P-C4' energy: -17.138 flat angles P-C4'-P energy: -11.215 tors. eta vs tors. theta energy: -15.846 Dist. restrs. and SS energy: 1.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -210.934175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.934175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.934175 (E_RNA) where: Base-Base interactions energy: -150.213 where: short stacking energy: -56.262 Base-Backbone interact. energy: -0.237 local terms energy: -60.483837 where: bonds (distance) C4'-P energy: -14.097 bonds (distance) P-C4' energy: -16.138 flat angles C4'-P-C4' energy: -16.149 flat angles P-C4'-P energy: -2.539 tors. eta vs tors. theta energy: -11.561 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: 3, replica: 8 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -198.970703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.970703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.998311 (E_RNA) where: Base-Base interactions energy: -127.754 where: short stacking energy: -61.566 Base-Backbone interact. energy: 1.041 local terms energy: -72.285613 where: bonds (distance) C4'-P energy: -18.522 bonds (distance) P-C4' energy: -16.381 flat angles C4'-P-C4' energy: -13.847 flat angles P-C4'-P energy: -6.750 tors. eta vs tors. theta energy: -16.786 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: 284 Temperature: 1.050000 Total energy: -200.265521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.265521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.272217 (E_RNA) where: Base-Base interactions energy: -124.530 where: short stacking energy: -54.460 Base-Backbone interact. energy: 0.298 local terms energy: -76.040034 where: bonds (distance) C4'-P energy: -15.579 bonds (distance) P-C4' energy: -18.848 flat angles C4'-P-C4' energy: -14.856 flat angles P-C4'-P energy: -10.097 tors. eta vs tors. theta energy: -16.660 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: 6 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -173.736824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.736824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.736824 (E_RNA) where: Base-Base interactions energy: -110.596 where: short stacking energy: -52.729 Base-Backbone interact. energy: -0.042 local terms energy: -63.098878 where: bonds (distance) C4'-P energy: -15.605 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -9.627 flat angles P-C4'-P energy: -7.459 tors. eta vs tors. theta energy: -13.992 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: 6, replica: 3 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -158.699276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.699276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.722637 (E_RNA) where: Base-Base interactions energy: -108.184 where: short stacking energy: -40.103 Base-Backbone interact. energy: -1.563 local terms energy: -48.975784 where: bonds (distance) C4'-P energy: -10.105 bonds (distance) P-C4' energy: -11.919 flat angles C4'-P-C4' energy: -14.691 flat angles P-C4'-P energy: -6.755 tors. eta vs tors. theta energy: -5.506 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: 284 Temperature: 1.200000 Total energy: -161.536670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.536670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.582855 (E_RNA) where: Base-Base interactions energy: -99.716 where: short stacking energy: -39.096 Base-Backbone interact. energy: -0.131 local terms energy: -61.736056 where: bonds (distance) C4'-P energy: -15.696 bonds (distance) P-C4' energy: -16.604 flat angles C4'-P-C4' energy: -11.532 flat angles P-C4'-P energy: -9.676 tors. eta vs tors. theta energy: -8.229 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: 284 Temperature: 1.250000 Total energy: -154.019141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.019141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.207540 (E_RNA) where: Base-Base interactions energy: -88.883 where: short stacking energy: -41.670 Base-Backbone interact. energy: -0.132 local terms energy: -65.192521 where: bonds (distance) C4'-P energy: -14.138 bonds (distance) P-C4' energy: -15.293 flat angles C4'-P-C4' energy: -15.408 flat angles P-C4'-P energy: -6.749 tors. eta vs tors. theta energy: -13.604 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: 9, replica: 9 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -120.158434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.158434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.421086 (E_RNA) where: Base-Base interactions energy: -62.362 where: short stacking energy: -28.688 Base-Backbone interact. energy: 0.401 local terms energy: -58.460305 where: bonds (distance) C4'-P energy: -13.287 bonds (distance) P-C4' energy: -18.407 flat angles C4'-P-C4' energy: -13.472 flat angles P-C4'-P energy: -9.564 tors. eta vs tors. theta energy: -3.730 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -140.988500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.988500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.097516 (E_RNA) where: Base-Base interactions energy: -87.658 where: short stacking energy: -40.860 Base-Backbone interact. energy: 0.809 local terms energy: -54.249331 where: bonds (distance) C4'-P energy: -12.159 bonds (distance) P-C4' energy: -9.930 flat angles C4'-P-C4' energy: -15.454 flat angles P-C4'-P energy: -5.563 tors. eta vs tors. theta energy: -11.144 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: 1, replica: 10 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -229.934551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.934551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.331654 (E_RNA) where: Base-Base interactions energy: -160.243 where: short stacking energy: -67.694 Base-Backbone interact. energy: -0.219 local terms energy: -70.869260 where: bonds (distance) C4'-P energy: -12.652 bonds (distance) P-C4' energy: -15.850 flat angles C4'-P-C4' energy: -16.414 flat angles P-C4'-P energy: -9.488 tors. eta vs tors. theta energy: -16.466 Dist. restrs. and SS energy: 1.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -205.657219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.657219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.657219 (E_RNA) where: Base-Base interactions energy: -132.097 where: short stacking energy: -59.962 Base-Backbone interact. energy: -0.109 local terms energy: -73.450862 where: bonds (distance) C4'-P energy: -17.393 bonds (distance) P-C4' energy: -16.697 flat angles C4'-P-C4' energy: -12.500 flat angles P-C4'-P energy: -11.438 tors. eta vs tors. theta energy: -15.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -193.703033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.703033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.703033 (E_RNA) where: Base-Base interactions energy: -129.183 where: short stacking energy: -61.754 Base-Backbone interact. energy: -0.309 local terms energy: -64.210840 where: bonds (distance) C4'-P energy: -12.341 bonds (distance) P-C4' energy: -8.804 flat angles C4'-P-C4' energy: -15.406 flat angles P-C4'-P energy: -10.754 tors. eta vs tors. theta energy: -16.905 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: 4, replica: 6 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -164.426006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.426006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.475694 (E_RNA) where: Base-Base interactions energy: -105.234 where: short stacking energy: -56.770 Base-Backbone interact. energy: -0.019 local terms energy: -59.222500 where: bonds (distance) C4'-P energy: -16.917 bonds (distance) P-C4' energy: -10.245 flat angles C4'-P-C4' energy: -10.958 flat angles P-C4'-P energy: -6.825 tors. eta vs tors. theta energy: -14.277 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: 2 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -183.138869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.138869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.138869 (E_RNA) where: Base-Base interactions energy: -121.985 where: short stacking energy: -52.239 Base-Backbone interact. energy: -0.693 local terms energy: -60.460887 where: bonds (distance) C4'-P energy: -14.075 bonds (distance) P-C4' energy: -14.708 flat angles C4'-P-C4' energy: -11.887 flat angles P-C4'-P energy: -8.064 tors. eta vs tors. theta energy: -11.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -160.437441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.437441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.481898 (E_RNA) where: Base-Base interactions energy: -99.663 where: short stacking energy: -52.364 Base-Backbone interact. energy: -0.087 local terms energy: -60.732316 where: bonds (distance) C4'-P energy: -9.474 bonds (distance) P-C4' energy: -16.600 flat angles C4'-P-C4' energy: -14.684 flat angles P-C4'-P energy: -8.512 tors. eta vs tors. theta energy: -11.463 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: 5 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -142.616820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.616820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.616820 (E_RNA) where: Base-Base interactions energy: -99.900 where: short stacking energy: -49.199 Base-Backbone interact. energy: -0.722 local terms energy: -41.994988 where: bonds (distance) C4'-P energy: -9.870 bonds (distance) P-C4' energy: -10.370 flat angles C4'-P-C4' energy: -7.202 flat angles P-C4'-P energy: -3.834 tors. eta vs tors. theta energy: -10.720 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -153.888989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.888989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.979612 (E_RNA) where: Base-Base interactions energy: -89.907 where: short stacking energy: -47.865 Base-Backbone interact. energy: -0.147 local terms energy: -64.926175 where: bonds (distance) C4'-P energy: -18.373 bonds (distance) P-C4' energy: -19.106 flat angles C4'-P-C4' energy: -8.007 flat angles P-C4'-P energy: -9.478 tors. eta vs tors. theta energy: -9.962 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -114.812562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.812562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.977757 (E_RNA) where: Base-Base interactions energy: -68.639 where: short stacking energy: -31.052 Base-Backbone interact. energy: -0.400 local terms energy: -45.938228 where: bonds (distance) C4'-P energy: -10.797 bonds (distance) P-C4' energy: -11.846 flat angles C4'-P-C4' energy: -17.305 flat angles P-C4'-P energy: -5.078 tors. eta vs tors. theta energy: -0.911 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: 4 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -130.281974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.281974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.281974 (E_RNA) where: Base-Base interactions energy: -77.926 where: short stacking energy: -38.369 Base-Backbone interact. energy: -0.445 local terms energy: -51.911197 where: bonds (distance) C4'-P energy: -12.743 bonds (distance) P-C4' energy: -11.708 flat angles C4'-P-C4' energy: -12.426 flat angles P-C4'-P energy: -10.014 tors. eta vs tors. theta energy: -5.020 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: 1, replica: 10 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -229.972556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.972556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.083206 (E_RNA) where: Base-Base interactions energy: -160.167 where: short stacking energy: -59.944 Base-Backbone interact. energy: 2.256 local terms energy: -73.172304 where: bonds (distance) C4'-P energy: -17.460 bonds (distance) P-C4' energy: -16.064 flat angles C4'-P-C4' energy: -13.911 flat angles P-C4'-P energy: -7.748 tors. eta vs tors. theta energy: -17.990 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -211.879908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.879908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.985973 (E_RNA) where: Base-Base interactions energy: -134.115 where: short stacking energy: -64.815 Base-Backbone interact. energy: -0.005 local terms energy: -77.865835 where: bonds (distance) C4'-P energy: -16.568 bonds (distance) P-C4' energy: -15.739 flat angles C4'-P-C4' energy: -17.966 flat angles P-C4'-P energy: -8.732 tors. eta vs tors. theta energy: -18.860 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: 3, replica: 6 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -186.714336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.714336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.714336 (E_RNA) where: Base-Base interactions energy: -125.991 where: short stacking energy: -56.752 Base-Backbone interact. energy: 0.004 local terms energy: -60.727766 where: bonds (distance) C4'-P energy: -12.610 bonds (distance) P-C4' energy: -12.366 flat angles C4'-P-C4' energy: -14.742 flat angles P-C4'-P energy: -7.659 tors. eta vs tors. theta energy: -13.350 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: 4, replica: 7 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -186.359409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.359409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.380144 (E_RNA) where: Base-Base interactions energy: -117.336 where: short stacking energy: -50.105 Base-Backbone interact. energy: -0.042 local terms energy: -69.002522 where: bonds (distance) C4'-P energy: -16.946 bonds (distance) P-C4' energy: -12.388 flat angles C4'-P-C4' energy: -14.498 flat angles P-C4'-P energy: -8.294 tors. eta vs tors. theta energy: -16.876 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: 3 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -157.620821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.620821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.707488 (E_RNA) where: Base-Base interactions energy: -90.910 where: short stacking energy: -50.668 Base-Backbone interact. energy: -0.138 local terms energy: -66.659489 where: bonds (distance) C4'-P energy: -14.246 bonds (distance) P-C4' energy: -18.383 flat angles C4'-P-C4' energy: -15.706 flat angles P-C4'-P energy: -7.951 tors. eta vs tors. theta energy: -10.375 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -151.986403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.986403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.534761 (E_RNA) where: Base-Base interactions energy: -86.460 where: short stacking energy: -38.930 Base-Backbone interact. energy: -0.324 local terms energy: -66.750319 where: bonds (distance) C4'-P energy: -14.097 bonds (distance) P-C4' energy: -18.489 flat angles C4'-P-C4' energy: -15.141 flat angles P-C4'-P energy: -11.440 tors. eta vs tors. theta energy: -7.582 Dist. restrs. and SS energy: 1.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -142.080387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.080387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.102620 (E_RNA) where: Base-Base interactions energy: -89.795 where: short stacking energy: -43.993 Base-Backbone interact. energy: 0.722 local terms energy: -53.029968 where: bonds (distance) C4'-P energy: -10.946 bonds (distance) P-C4' energy: -14.379 flat angles C4'-P-C4' energy: -7.145 flat angles P-C4'-P energy: -11.269 tors. eta vs tors. theta energy: -9.291 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: 5 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -133.468651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.468651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.473938 (E_RNA) where: Base-Base interactions energy: -74.756 where: short stacking energy: -34.584 Base-Backbone interact. energy: -0.099 local terms energy: -58.618753 where: bonds (distance) C4'-P energy: -13.957 bonds (distance) P-C4' energy: -18.992 flat angles C4'-P-C4' energy: -12.618 flat angles P-C4'-P energy: -4.395 tors. eta vs tors. theta energy: -8.656 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: 4 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -151.332944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.332944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.368208 (E_RNA) where: Base-Base interactions energy: -76.943 where: short stacking energy: -43.268 Base-Backbone interact. energy: 1.134 local terms energy: -75.559506 where: bonds (distance) C4'-P energy: -13.318 bonds (distance) P-C4' energy: -18.587 flat angles C4'-P-C4' energy: -16.046 flat angles P-C4'-P energy: -12.802 tors. eta vs tors. theta energy: -14.806 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -106.333301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.333301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.524060 (E_RNA) where: Base-Base interactions energy: -55.098 where: short stacking energy: -21.390 Base-Backbone interact. energy: -0.037 local terms energy: -51.389445 where: bonds (distance) C4'-P energy: -13.998 bonds (distance) P-C4' energy: -16.693 flat angles C4'-P-C4' energy: -9.457 flat angles P-C4'-P energy: -10.167 tors. eta vs tors. theta energy: -1.075 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -235.161600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.161600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.468672 (E_RNA) where: Base-Base interactions energy: -163.874 where: short stacking energy: -67.226 Base-Backbone interact. energy: -0.357 local terms energy: -73.238096 where: bonds (distance) C4'-P energy: -15.869 bonds (distance) P-C4' energy: -16.823 flat angles C4'-P-C4' energy: -16.050 flat angles P-C4'-P energy: -6.491 tors. eta vs tors. theta energy: -18.005 Dist. restrs. and SS energy: 2.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -210.803396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.803396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.034441 (E_RNA) where: Base-Base interactions energy: -129.372 where: short stacking energy: -62.318 Base-Backbone interact. energy: -0.589 local terms energy: -81.073800 where: bonds (distance) C4'-P energy: -17.542 bonds (distance) P-C4' energy: -16.075 flat angles C4'-P-C4' energy: -14.819 flat angles P-C4'-P energy: -15.225 tors. eta vs tors. theta energy: -17.414 Dist. restrs. and SS energy: 0.231 (S_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: 287 Temperature: 1.000000 Total energy: -177.299895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.299895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.306820 (E_RNA) where: Base-Base interactions energy: -112.186 where: short stacking energy: -53.103 Base-Backbone interact. energy: -0.045 local terms energy: -65.074954 where: bonds (distance) C4'-P energy: -12.776 bonds (distance) P-C4' energy: -12.155 flat angles C4'-P-C4' energy: -17.771 flat angles P-C4'-P energy: -8.077 tors. eta vs tors. theta energy: -14.296 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: 287 Temperature: 1.050000 Total energy: -170.597088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.597088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.597088 (E_RNA) where: Base-Base interactions energy: -106.790 where: short stacking energy: -35.975 Base-Backbone interact. energy: -0.966 local terms energy: -62.840656 where: bonds (distance) C4'-P energy: -14.744 bonds (distance) P-C4' energy: -13.225 flat angles C4'-P-C4' energy: -14.911 flat angles P-C4'-P energy: -12.565 tors. eta vs tors. theta energy: -7.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -172.223517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.223517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.776637 (E_RNA) where: Base-Base interactions energy: -106.121 where: short stacking energy: -56.613 Base-Backbone interact. energy: -0.129 local terms energy: -67.526985 where: bonds (distance) C4'-P energy: -13.221 bonds (distance) P-C4' energy: -16.435 flat angles C4'-P-C4' energy: -17.117 flat angles P-C4'-P energy: -9.759 tors. eta vs tors. theta energy: -10.995 Dist. restrs. and SS energy: 1.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -153.426087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.426087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.490009 (E_RNA) where: Base-Base interactions energy: -85.869 where: short stacking energy: -47.829 Base-Backbone interact. energy: -0.006 local terms energy: -67.615155 where: bonds (distance) C4'-P energy: -12.239 bonds (distance) P-C4' energy: -18.354 flat angles C4'-P-C4' energy: -16.812 flat angles P-C4'-P energy: -10.578 tors. eta vs tors. theta energy: -9.632 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: 287 Temperature: 1.200000 Total energy: -147.865644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.865644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.032188 (E_RNA) where: Base-Base interactions energy: -84.833 where: short stacking energy: -41.901 Base-Backbone interact. energy: -0.211 local terms energy: -62.988322 where: bonds (distance) C4'-P energy: -15.778 bonds (distance) P-C4' energy: -17.238 flat angles C4'-P-C4' energy: -13.846 flat angles P-C4'-P energy: -10.857 tors. eta vs tors. theta energy: -5.270 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: 8, replica: 5 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -158.262761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.262761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.262761 (E_RNA) where: Base-Base interactions energy: -105.264 where: short stacking energy: -32.429 Base-Backbone interact. energy: -0.130 local terms energy: -52.868891 where: bonds (distance) C4'-P energy: -14.621 bonds (distance) P-C4' energy: -13.233 flat angles C4'-P-C4' energy: -13.791 flat angles P-C4'-P energy: -8.949 tors. eta vs tors. theta energy: -2.275 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: 9, replica: 4 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -116.424107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.424107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.447437 (E_RNA) where: Base-Base interactions energy: -68.286 where: short stacking energy: -27.404 Base-Backbone interact. energy: -0.194 local terms energy: -47.966679 where: bonds (distance) C4'-P energy: -12.429 bonds (distance) P-C4' energy: -14.569 flat angles C4'-P-C4' energy: -12.424 flat angles P-C4'-P energy: -8.659 tors. eta vs tors. theta energy: 0.114 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: 9 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -128.235448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.235448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.266717 (E_RNA) where: Base-Base interactions energy: -74.932 where: short stacking energy: -34.422 Base-Backbone interact. energy: -0.242 local terms energy: -53.092421 where: bonds (distance) C4'-P energy: -14.275 bonds (distance) P-C4' energy: -13.529 flat angles C4'-P-C4' energy: -13.176 flat angles P-C4'-P energy: -8.041 tors. eta vs tors. theta energy: -4.071 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: 8 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -214.569879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.569879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.601342 (E_RNA) where: Base-Base interactions energy: -137.902 where: short stacking energy: -60.819 Base-Backbone interact. energy: -0.038 local terms energy: -76.660818 where: bonds (distance) C4'-P energy: -16.345 bonds (distance) P-C4' energy: -16.069 flat angles C4'-P-C4' energy: -16.195 flat angles P-C4'-P energy: -14.002 tors. eta vs tors. theta energy: -14.049 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -233.625132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.625132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.608253 (E_RNA) where: Base-Base interactions energy: -167.829 where: short stacking energy: -63.030 Base-Backbone interact. energy: -0.257 local terms energy: -67.522631 where: bonds (distance) C4'-P energy: -15.174 bonds (distance) P-C4' energy: -16.236 flat angles C4'-P-C4' energy: -14.106 flat angles P-C4'-P energy: -9.323 tors. eta vs tors. theta energy: -12.684 Dist. restrs. and SS energy: 1.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -209.730790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.730790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.792033 (E_RNA) where: Base-Base interactions energy: -144.688 where: short stacking energy: -56.063 Base-Backbone interact. energy: -0.215 local terms energy: -64.888614 where: bonds (distance) C4'-P energy: -12.235 bonds (distance) P-C4' energy: -14.374 flat angles C4'-P-C4' energy: -13.020 flat angles P-C4'-P energy: -10.416 tors. eta vs tors. theta energy: -14.844 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: 6 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -165.269944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.269944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.986594 (E_RNA) where: Base-Base interactions energy: -96.996 where: short stacking energy: -51.246 Base-Backbone interact. energy: -0.053 local terms energy: -69.937543 where: bonds (distance) C4'-P energy: -13.360 bonds (distance) P-C4' energy: -13.100 flat angles C4'-P-C4' energy: -13.243 flat angles P-C4'-P energy: -13.865 tors. eta vs tors. theta energy: -16.370 Dist. restrs. and SS energy: 1.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -167.250598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.250598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.260396 (E_RNA) where: Base-Base interactions energy: -101.300 where: short stacking energy: -60.558 Base-Backbone interact. energy: -0.017 local terms energy: -65.943919 where: bonds (distance) C4'-P energy: -14.403 bonds (distance) P-C4' energy: -11.514 flat angles C4'-P-C4' energy: -17.523 flat angles P-C4'-P energy: -4.808 tors. eta vs tors. theta energy: -17.697 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: 288 Temperature: 1.150000 Total energy: -143.736125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.736125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.010678 (E_RNA) where: Base-Base interactions energy: -82.642 where: short stacking energy: -45.484 Base-Backbone interact. energy: -0.117 local terms energy: -61.252063 where: bonds (distance) C4'-P energy: -17.492 bonds (distance) P-C4' energy: -12.170 flat angles C4'-P-C4' energy: -13.482 flat angles P-C4'-P energy: -9.620 tors. eta vs tors. theta energy: -8.487 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: 7, replica: 5 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -138.346879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.346879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.436697 (E_RNA) where: Base-Base interactions energy: -94.613 where: short stacking energy: -41.030 Base-Backbone interact. energy: -0.093 local terms energy: -43.730825 where: bonds (distance) C4'-P energy: -12.321 bonds (distance) P-C4' energy: -14.105 flat angles C4'-P-C4' energy: -9.183 flat angles P-C4'-P energy: -6.459 tors. eta vs tors. theta energy: -1.662 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: 2 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -134.682782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.682782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.956275 (E_RNA) where: Base-Base interactions energy: -80.866 where: short stacking energy: -42.520 Base-Backbone interact. energy: 0.405 local terms energy: -55.494577 where: bonds (distance) C4'-P energy: -15.964 bonds (distance) P-C4' energy: -11.550 flat angles C4'-P-C4' energy: -12.438 flat angles P-C4'-P energy: -7.870 tors. eta vs tors. theta energy: -7.673 Dist. restrs. and SS energy: 1.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -130.837349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.837349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.853732 (E_RNA) where: Base-Base interactions energy: -74.509 where: short stacking energy: -39.016 Base-Backbone interact. energy: 0.415 local terms energy: -56.759541 where: bonds (distance) C4'-P energy: -15.501 bonds (distance) P-C4' energy: -17.794 flat angles C4'-P-C4' energy: -11.796 flat angles P-C4'-P energy: -5.472 tors. eta vs tors. theta energy: -6.197 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -124.588840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.588840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.604008 (E_RNA) where: Base-Base interactions energy: -74.288 where: short stacking energy: -33.593 Base-Backbone interact. energy: -0.122 local terms energy: -50.194394 where: bonds (distance) C4'-P energy: -13.926 bonds (distance) P-C4' energy: -12.429 flat angles C4'-P-C4' energy: -16.337 flat angles P-C4'-P energy: -4.256 tors. eta vs tors. theta energy: -3.247 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: 8 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -211.752634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.752634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.752634 (E_RNA) where: Base-Base interactions energy: -131.996 where: short stacking energy: -66.157 Base-Backbone interact. energy: -0.244 local terms energy: -79.511887 where: bonds (distance) C4'-P energy: -15.691 bonds (distance) P-C4' energy: -14.929 flat angles C4'-P-C4' energy: -19.497 flat angles P-C4'-P energy: -10.741 tors. eta vs tors. theta energy: -18.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -232.316820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.316820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.359401 (E_RNA) where: Base-Base interactions energy: -164.050 where: short stacking energy: -62.682 Base-Backbone interact. energy: 1.049 local terms energy: -70.358249 where: bonds (distance) C4'-P energy: -15.340 bonds (distance) P-C4' energy: -16.195 flat angles C4'-P-C4' energy: -15.016 flat angles P-C4'-P energy: -10.262 tors. eta vs tors. theta energy: -13.546 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -192.005543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.005543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.113548 (E_RNA) where: Base-Base interactions energy: -135.050 where: short stacking energy: -51.760 Base-Backbone interact. energy: -1.039 local terms energy: -56.024966 where: bonds (distance) C4'-P energy: -9.936 bonds (distance) P-C4' energy: -13.753 flat angles C4'-P-C4' energy: -13.338 flat angles P-C4'-P energy: -9.767 tors. eta vs tors. theta energy: -9.230 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: 1 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -163.823845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.823845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.823845 (E_RNA) where: Base-Base interactions energy: -108.848 where: short stacking energy: -52.211 Base-Backbone interact. energy: -0.326 local terms energy: -54.649916 where: bonds (distance) C4'-P energy: -9.543 bonds (distance) P-C4' energy: -9.000 flat angles C4'-P-C4' energy: -15.483 flat angles P-C4'-P energy: -8.850 tors. eta vs tors. theta energy: -11.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -153.826612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.826612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.842766 (E_RNA) where: Base-Base interactions energy: -94.292 where: short stacking energy: -39.477 Base-Backbone interact. energy: -0.478 local terms energy: -59.073407 where: bonds (distance) C4'-P energy: -14.593 bonds (distance) P-C4' energy: -14.505 flat angles C4'-P-C4' energy: -10.579 flat angles P-C4'-P energy: -13.747 tors. eta vs tors. theta energy: -5.649 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: 3 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -150.987297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.987297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.048545 (E_RNA) where: Base-Base interactions energy: -97.885 where: short stacking energy: -36.390 Base-Backbone interact. energy: -0.160 local terms energy: -54.003428 where: bonds (distance) C4'-P energy: -10.815 bonds (distance) P-C4' energy: -13.076 flat angles C4'-P-C4' energy: -14.237 flat angles P-C4'-P energy: -10.736 tors. eta vs tors. theta energy: -5.140 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -148.976488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.976488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.976488 (E_RNA) where: Base-Base interactions energy: -88.845 where: short stacking energy: -49.928 Base-Backbone interact. energy: -0.113 local terms energy: -60.019058 where: bonds (distance) C4'-P energy: -14.064 bonds (distance) P-C4' energy: -13.956 flat angles C4'-P-C4' energy: -13.947 flat angles P-C4'-P energy: -9.312 tors. eta vs tors. theta energy: -8.741 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: 8, replica: 2 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -139.517787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.517787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.547151 (E_RNA) where: Base-Base interactions energy: -87.823 where: short stacking energy: -36.560 Base-Backbone interact. energy: -1.442 local terms energy: -50.282205 where: bonds (distance) C4'-P energy: -12.139 bonds (distance) P-C4' energy: -16.410 flat angles C4'-P-C4' energy: -8.301 flat angles P-C4'-P energy: -10.906 tors. eta vs tors. theta energy: -2.526 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: 289 Temperature: 1.300000 Total energy: -120.751451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.751451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.977484 (E_RNA) where: Base-Base interactions energy: -76.583 where: short stacking energy: -28.389 Base-Backbone interact. energy: -1.111 local terms energy: -46.283344 where: bonds (distance) C4'-P energy: -9.233 bonds (distance) P-C4' energy: -10.529 flat angles C4'-P-C4' energy: -13.778 flat angles P-C4'-P energy: -7.018 tors. eta vs tors. theta energy: -5.727 Dist. restrs. and SS energy: 3.226 (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: 9 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -128.397766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.397766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.397766 (E_RNA) where: Base-Base interactions energy: -71.510 where: short stacking energy: -40.084 Base-Backbone interact. energy: -0.371 local terms energy: -56.516927 where: bonds (distance) C4'-P energy: -8.588 bonds (distance) P-C4' energy: -14.932 flat angles C4'-P-C4' energy: -9.674 flat angles P-C4'-P energy: -11.174 tors. eta vs tors. theta energy: -12.149 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -229.609268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.609268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.988362 (E_RNA) where: Base-Base interactions energy: -164.599 where: short stacking energy: -65.411 Base-Backbone interact. energy: -0.266 local terms energy: -66.122710 where: bonds (distance) C4'-P energy: -13.249 bonds (distance) P-C4' energy: -15.691 flat angles C4'-P-C4' energy: -15.008 flat angles P-C4'-P energy: -4.882 tors. eta vs tors. theta energy: -17.293 Dist. restrs. and SS energy: 1.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -208.076428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.076428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.076428 (E_RNA) where: Base-Base interactions energy: -140.544 where: short stacking energy: -65.141 Base-Backbone interact. energy: -1.650 local terms energy: -65.881893 where: bonds (distance) C4'-P energy: -9.038 bonds (distance) P-C4' energy: -14.220 flat angles C4'-P-C4' energy: -13.658 flat angles P-C4'-P energy: -11.765 tors. eta vs tors. theta energy: -17.202 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: 3, replica: 1 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -190.747834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.747834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.082521 (E_RNA) where: Base-Base interactions energy: -121.832 where: short stacking energy: -60.601 Base-Backbone interact. energy: -0.107 local terms energy: -69.143563 where: bonds (distance) C4'-P energy: -10.187 bonds (distance) P-C4' energy: -18.672 flat angles C4'-P-C4' energy: -12.270 flat angles P-C4'-P energy: -12.979 tors. eta vs tors. theta energy: -15.036 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -175.215448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.215448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.215448 (E_RNA) where: Base-Base interactions energy: -112.031 where: short stacking energy: -43.268 Base-Backbone interact. energy: -0.089 local terms energy: -63.096210 where: bonds (distance) C4'-P energy: -11.091 bonds (distance) P-C4' energy: -16.650 flat angles C4'-P-C4' energy: -14.350 flat angles P-C4'-P energy: -12.006 tors. eta vs tors. theta energy: -8.999 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: 5, replica: 3 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -187.236760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.236760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.513066 (E_RNA) where: Base-Base interactions energy: -119.094 where: short stacking energy: -52.097 Base-Backbone interact. energy: -0.079 local terms energy: -69.340766 where: bonds (distance) C4'-P energy: -15.165 bonds (distance) P-C4' energy: -14.997 flat angles C4'-P-C4' energy: -13.504 flat angles P-C4'-P energy: -11.791 tors. eta vs tors. theta energy: -13.884 Dist. restrs. and SS energy: 1.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -164.055579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.055579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.068697 (E_RNA) where: Base-Base interactions energy: -89.427 where: short stacking energy: -42.741 Base-Backbone interact. energy: -0.168 local terms energy: -74.474545 where: bonds (distance) C4'-P energy: -17.090 bonds (distance) P-C4' energy: -17.033 flat angles C4'-P-C4' energy: -13.594 flat angles P-C4'-P energy: -11.425 tors. eta vs tors. theta energy: -15.333 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: 290 Temperature: 1.200000 Total energy: -145.220936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.220936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.263879 (E_RNA) where: Base-Base interactions energy: -87.210 where: short stacking energy: -45.144 Base-Backbone interact. energy: -0.611 local terms energy: -57.443700 where: bonds (distance) C4'-P energy: -15.827 bonds (distance) P-C4' energy: -12.419 flat angles C4'-P-C4' energy: -12.123 flat angles P-C4'-P energy: -9.842 tors. eta vs tors. theta energy: -7.232 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: 2 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -140.484264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.484264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.489739 (E_RNA) where: Base-Base interactions energy: -80.920 where: short stacking energy: -43.003 Base-Backbone interact. energy: 0.918 local terms energy: -60.487785 where: bonds (distance) C4'-P energy: -11.882 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -11.954 flat angles P-C4'-P energy: -12.541 tors. eta vs tors. theta energy: -5.255 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: 4 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -124.562771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.562771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.470662 (E_RNA) where: Base-Base interactions energy: -69.031 where: short stacking energy: -31.594 Base-Backbone interact. energy: -2.352 local terms energy: -56.087366 where: bonds (distance) C4'-P energy: -10.019 bonds (distance) P-C4' energy: -17.668 flat angles C4'-P-C4' energy: -13.870 flat angles P-C4'-P energy: -6.258 tors. eta vs tors. theta energy: -8.272 Dist. restrs. and SS energy: 2.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -136.298268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.298268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.385262 (E_RNA) where: Base-Base interactions energy: -98.340 where: short stacking energy: -27.408 Base-Backbone interact. energy: -0.174 local terms energy: -37.871579 where: bonds (distance) C4'-P energy: -6.907 bonds (distance) P-C4' energy: -9.784 flat angles C4'-P-C4' energy: -4.914 flat angles P-C4'-P energy: -9.171 tors. eta vs tors. theta energy: -7.095 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -234.377963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.377963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.207729 (E_RNA) where: Base-Base interactions energy: -162.229 where: short stacking energy: -65.461 Base-Backbone interact. energy: -0.722 local terms energy: -73.256696 where: bonds (distance) C4'-P energy: -13.163 bonds (distance) P-C4' energy: -14.051 flat angles C4'-P-C4' energy: -14.546 flat angles P-C4'-P energy: -12.335 tors. eta vs tors. theta energy: -19.161 Dist. restrs. and SS energy: 1.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -199.198721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.198721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.198721 (E_RNA) where: Base-Base interactions energy: -127.639 where: short stacking energy: -68.825 Base-Backbone interact. energy: -0.047 local terms energy: -71.512356 where: bonds (distance) C4'-P energy: -14.784 bonds (distance) P-C4' energy: -13.662 flat angles C4'-P-C4' energy: -11.455 flat angles P-C4'-P energy: -10.028 tors. eta vs tors. theta energy: -21.583 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: 3, replica: 1 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -183.740658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.740658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.928181 (E_RNA) where: Base-Base interactions energy: -113.693 where: short stacking energy: -60.367 Base-Backbone interact. energy: -0.023 local terms energy: -70.212453 where: bonds (distance) C4'-P energy: -13.274 bonds (distance) P-C4' energy: -12.827 flat angles C4'-P-C4' energy: -18.663 flat angles P-C4'-P energy: -10.520 tors. eta vs tors. theta energy: -14.928 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -210.565258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.565258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.603620 (E_RNA) where: Base-Base interactions energy: -140.262 where: short stacking energy: -56.198 Base-Backbone interact. energy: -0.052 local terms energy: -70.289659 where: bonds (distance) C4'-P energy: -14.200 bonds (distance) P-C4' energy: -17.340 flat angles C4'-P-C4' energy: -16.563 flat angles P-C4'-P energy: -9.869 tors. eta vs tors. theta energy: -12.317 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -172.664407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.664407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.672843 (E_RNA) where: Base-Base interactions energy: -114.707 where: short stacking energy: -46.659 Base-Backbone interact. energy: -1.815 local terms energy: -56.151625 where: bonds (distance) C4'-P energy: -13.770 bonds (distance) P-C4' energy: -11.471 flat angles C4'-P-C4' energy: -14.388 flat angles P-C4'-P energy: -5.137 tors. eta vs tors. theta energy: -11.386 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -152.566035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.566035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.613304 (E_RNA) where: Base-Base interactions energy: -85.025 where: short stacking energy: -46.695 Base-Backbone interact. energy: 0.753 local terms energy: -68.341427 where: bonds (distance) C4'-P energy: -14.305 bonds (distance) P-C4' energy: -15.918 flat angles C4'-P-C4' energy: -16.714 flat angles P-C4'-P energy: -8.555 tors. eta vs tors. theta energy: -12.849 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: 6 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -146.352523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.352523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.352523 (E_RNA) where: Base-Base interactions energy: -79.346 where: short stacking energy: -42.363 Base-Backbone interact. energy: -0.083 local terms energy: -66.923944 where: bonds (distance) C4'-P energy: -12.653 bonds (distance) P-C4' energy: -15.787 flat angles C4'-P-C4' energy: -17.489 flat angles P-C4'-P energy: -10.266 tors. eta vs tors. theta energy: -10.729 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: 8, replica: 4 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -141.164991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.164991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.054764 (E_RNA) where: Base-Base interactions energy: -84.354 where: short stacking energy: -44.583 Base-Backbone interact. energy: -0.243 local terms energy: -58.457564 where: bonds (distance) C4'-P energy: -13.331 bonds (distance) P-C4' energy: -11.473 flat angles C4'-P-C4' energy: -10.856 flat angles P-C4'-P energy: -7.339 tors. eta vs tors. theta energy: -15.458 Dist. restrs. and SS energy: 1.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -144.228649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.228649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.029166 (E_RNA) where: Base-Base interactions energy: -84.175 where: short stacking energy: -39.865 Base-Backbone interact. energy: -0.156 local terms energy: -63.698581 where: bonds (distance) C4'-P energy: -12.643 bonds (distance) P-C4' energy: -15.829 flat angles C4'-P-C4' energy: -10.586 flat angles P-C4'-P energy: -11.229 tors. eta vs tors. theta energy: -13.411 Dist. restrs. and SS energy: 3.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -140.335185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.335185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.405365 (E_RNA) where: Base-Base interactions energy: -82.267 where: short stacking energy: -32.665 Base-Backbone interact. energy: -0.191 local terms energy: -57.948136 where: bonds (distance) C4'-P energy: -15.058 bonds (distance) P-C4' energy: -13.919 flat angles C4'-P-C4' energy: -10.236 flat angles P-C4'-P energy: -11.902 tors. eta vs tors. theta energy: -6.834 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: 10 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -230.006233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.006233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.773922 (E_RNA) where: Base-Base interactions energy: -160.249 where: short stacking energy: -66.471 Base-Backbone interact. energy: -0.344 local terms energy: -71.180781 where: bonds (distance) C4'-P energy: -14.027 bonds (distance) P-C4' energy: -9.166 flat angles C4'-P-C4' energy: -16.912 flat angles P-C4'-P energy: -13.084 tors. eta vs tors. theta energy: -17.991 Dist. restrs. and SS energy: 1.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -193.957267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.957267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.176002 (E_RNA) where: Base-Base interactions energy: -132.890 where: short stacking energy: -51.952 Base-Backbone interact. energy: -0.063 local terms energy: -61.223140 where: bonds (distance) C4'-P energy: -11.092 bonds (distance) P-C4' energy: -14.302 flat angles C4'-P-C4' energy: -12.408 flat angles P-C4'-P energy: -10.462 tors. eta vs tors. theta energy: -12.959 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: 3 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -224.963537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.963537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.298035 (E_RNA) where: Base-Base interactions energy: -162.738 where: short stacking energy: -56.330 Base-Backbone interact. energy: -0.290 local terms energy: -62.269401 where: bonds (distance) C4'-P energy: -8.997 bonds (distance) P-C4' energy: -15.973 flat angles C4'-P-C4' energy: -13.475 flat angles P-C4'-P energy: -8.308 tors. eta vs tors. theta energy: -15.516 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: 4, replica: 1 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -182.074553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.074553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.315274 (E_RNA) where: Base-Base interactions energy: -121.925 where: short stacking energy: -54.882 Base-Backbone interact. energy: -0.369 local terms energy: -61.020971 where: bonds (distance) C4'-P energy: -12.642 bonds (distance) P-C4' energy: -15.855 flat angles C4'-P-C4' energy: -11.623 flat angles P-C4'-P energy: -9.842 tors. eta vs tors. theta energy: -11.059 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -176.493265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.493265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.547405 (E_RNA) where: Base-Base interactions energy: -121.320 where: short stacking energy: -55.090 Base-Backbone interact. energy: -0.714 local terms energy: -54.513886 where: bonds (distance) C4'-P energy: -12.993 bonds (distance) P-C4' energy: -12.411 flat angles C4'-P-C4' energy: -11.653 flat angles P-C4'-P energy: -6.976 tors. eta vs tors. theta energy: -10.480 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: 5 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -151.168125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.168125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.348870 (E_RNA) where: Base-Base interactions energy: -92.161 where: short stacking energy: -43.440 Base-Backbone interact. energy: -0.164 local terms energy: -59.023693 where: bonds (distance) C4'-P energy: -17.288 bonds (distance) P-C4' energy: -13.595 flat angles C4'-P-C4' energy: -11.178 flat angles P-C4'-P energy: -10.343 tors. eta vs tors. theta energy: -6.619 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: 7, replica: 6 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -158.156053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.156053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.194284 (E_RNA) where: Base-Base interactions energy: -92.663 where: short stacking energy: -45.629 Base-Backbone interact. energy: 0.106 local terms energy: -65.637312 where: bonds (distance) C4'-P energy: -17.197 bonds (distance) P-C4' energy: -14.170 flat angles C4'-P-C4' energy: -15.846 flat angles P-C4'-P energy: -9.250 tors. eta vs tors. theta energy: -9.174 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: 292 Temperature: 1.250000 Total energy: -142.846792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.846792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.034960 (E_RNA) where: Base-Base interactions energy: -79.892 where: short stacking energy: -41.368 Base-Backbone interact. energy: -0.254 local terms energy: -62.888860 where: bonds (distance) C4'-P energy: -12.342 bonds (distance) P-C4' energy: -13.391 flat angles C4'-P-C4' energy: -16.882 flat angles P-C4'-P energy: -13.167 tors. eta vs tors. theta energy: -7.107 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: 9, replica: 9 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -139.096726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.096726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.096726 (E_RNA) where: Base-Base interactions energy: -84.535 where: short stacking energy: -39.700 Base-Backbone interact. energy: -0.277 local terms energy: -54.284247 where: bonds (distance) C4'-P energy: -9.439 bonds (distance) P-C4' energy: -13.084 flat angles C4'-P-C4' energy: -13.829 flat angles P-C4'-P energy: -10.787 tors. eta vs tors. theta energy: -7.146 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -140.840234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.840234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.840234 (E_RNA) where: Base-Base interactions energy: -80.599 where: short stacking energy: -37.234 Base-Backbone interact. energy: -0.064 local terms energy: -60.176988 where: bonds (distance) C4'-P energy: -10.086 bonds (distance) P-C4' energy: -17.275 flat angles C4'-P-C4' energy: -14.394 flat angles P-C4'-P energy: -8.475 tors. eta vs tors. theta energy: -9.946 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: 10 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -229.398038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.398038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.863245 (E_RNA) where: Base-Base interactions energy: -154.235 where: short stacking energy: -60.446 Base-Backbone interact. energy: -0.223 local terms energy: -76.405268 where: bonds (distance) C4'-P energy: -18.750 bonds (distance) P-C4' energy: -15.029 flat angles C4'-P-C4' energy: -15.231 flat angles P-C4'-P energy: -12.564 tors. eta vs tors. theta energy: -14.831 Dist. restrs. and SS energy: 1.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -221.928761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.928761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.928761 (E_RNA) where: Base-Base interactions energy: -154.510 where: short stacking energy: -53.826 Base-Backbone interact. energy: -0.313 local terms energy: -67.105119 where: bonds (distance) C4'-P energy: -14.063 bonds (distance) P-C4' energy: -17.532 flat angles C4'-P-C4' energy: -10.362 flat angles P-C4'-P energy: -10.176 tors. eta vs tors. theta energy: -14.972 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: 3, replica: 8 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -183.416709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.416709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.416709 (E_RNA) where: Base-Base interactions energy: -113.911 where: short stacking energy: -54.263 Base-Backbone interact. energy: -0.321 local terms energy: -69.184040 where: bonds (distance) C4'-P energy: -14.090 bonds (distance) P-C4' energy: -15.322 flat angles C4'-P-C4' energy: -12.578 flat angles P-C4'-P energy: -11.481 tors. eta vs tors. theta energy: -15.712 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: 4, replica: 7 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -189.080977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.080977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.095992 (E_RNA) where: Base-Base interactions energy: -120.548 where: short stacking energy: -57.813 Base-Backbone interact. energy: -0.027 local terms energy: -68.520937 where: bonds (distance) C4'-P energy: -13.607 bonds (distance) P-C4' energy: -14.077 flat angles C4'-P-C4' energy: -14.039 flat angles P-C4'-P energy: -11.401 tors. eta vs tors. theta energy: -15.397 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: 1 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -165.141720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.141720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.701011 (E_RNA) where: Base-Base interactions energy: -108.084 where: short stacking energy: -38.957 Base-Backbone interact. energy: -0.209 local terms energy: -58.408496 where: bonds (distance) C4'-P energy: -11.257 bonds (distance) P-C4' energy: -12.544 flat angles C4'-P-C4' energy: -13.927 flat angles P-C4'-P energy: -14.550 tors. eta vs tors. theta energy: -6.130 Dist. restrs. and SS energy: 1.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -166.478968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.478968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.783788 (E_RNA) where: Base-Base interactions energy: -101.161 where: short stacking energy: -44.836 Base-Backbone interact. energy: -0.143 local terms energy: -65.480010 where: bonds (distance) C4'-P energy: -13.328 bonds (distance) P-C4' energy: -15.912 flat angles C4'-P-C4' energy: -17.480 flat angles P-C4'-P energy: -8.752 tors. eta vs tors. theta energy: -10.009 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: 7, replica: 5 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -135.042160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.042160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.498557 (E_RNA) where: Base-Base interactions energy: -80.272 where: short stacking energy: -40.112 Base-Backbone interact. energy: -0.154 local terms energy: -56.072710 where: bonds (distance) C4'-P energy: -10.544 bonds (distance) P-C4' energy: -13.719 flat angles C4'-P-C4' energy: -13.446 flat angles P-C4'-P energy: -9.845 tors. eta vs tors. theta energy: -8.518 Dist. restrs. and SS energy: 1.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -147.412658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.412658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.459781 (E_RNA) where: Base-Base interactions energy: -87.757 where: short stacking energy: -32.226 Base-Backbone interact. energy: -0.550 local terms energy: -59.152588 where: bonds (distance) C4'-P energy: -12.151 bonds (distance) P-C4' energy: -15.365 flat angles C4'-P-C4' energy: -12.806 flat angles P-C4'-P energy: -10.403 tors. eta vs tors. theta energy: -8.427 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -121.032248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.032248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.032248 (E_RNA) where: Base-Base interactions energy: -74.408 where: short stacking energy: -37.224 Base-Backbone interact. energy: 0.077 local terms energy: -46.701165 where: bonds (distance) C4'-P energy: -12.601 bonds (distance) P-C4' energy: -15.033 flat angles C4'-P-C4' energy: -9.427 flat angles P-C4'-P energy: -9.669 tors. eta vs tors. theta energy: 0.029 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: 10, replica: 2 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -122.416041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.416041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.416041 (E_RNA) where: Base-Base interactions energy: -71.632 where: short stacking energy: -33.245 Base-Backbone interact. energy: 1.195 local terms energy: -51.978341 where: bonds (distance) C4'-P energy: -13.426 bonds (distance) P-C4' energy: -17.116 flat angles C4'-P-C4' energy: -11.565 flat angles P-C4'-P energy: -5.559 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: 294 Temperature: 0.900000 Total energy: -203.584906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.584906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.660789 (E_RNA) where: Base-Base interactions energy: -140.598 where: short stacking energy: -58.259 Base-Backbone interact. energy: -0.209 local terms energy: -62.853670 where: bonds (distance) C4'-P energy: -13.127 bonds (distance) P-C4' energy: -15.407 flat angles C4'-P-C4' energy: -11.709 flat angles P-C4'-P energy: -12.655 tors. eta vs tors. theta energy: -9.956 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: 294 Temperature: 0.950000 Total energy: -234.121322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.121322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.230139 (E_RNA) where: Base-Base interactions energy: -162.233 where: short stacking energy: -61.341 Base-Backbone interact. energy: -0.314 local terms energy: -72.683850 where: bonds (distance) C4'-P energy: -13.314 bonds (distance) P-C4' energy: -19.094 flat angles C4'-P-C4' energy: -16.390 flat angles P-C4'-P energy: -6.740 tors. eta vs tors. theta energy: -17.146 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -180.783520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.783520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.841977 (E_RNA) where: Base-Base interactions energy: -112.524 where: short stacking energy: -59.380 Base-Backbone interact. energy: -0.012 local terms energy: -68.305667 where: bonds (distance) C4'-P energy: -15.956 bonds (distance) P-C4' energy: -13.021 flat angles C4'-P-C4' energy: -14.078 flat angles P-C4'-P energy: -11.607 tors. eta vs tors. theta energy: -13.643 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: 294 Temperature: 1.050000 Total energy: -170.631571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.631571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.813414 (E_RNA) where: Base-Base interactions energy: -101.078 where: short stacking energy: -49.983 Base-Backbone interact. energy: -0.104 local terms energy: -69.632185 where: bonds (distance) C4'-P energy: -14.134 bonds (distance) P-C4' energy: -16.886 flat angles C4'-P-C4' energy: -13.848 flat angles P-C4'-P energy: -11.666 tors. eta vs tors. theta energy: -13.098 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: 5, replica: 6 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -152.376104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.376104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.935738 (E_RNA) where: Base-Base interactions energy: -90.632 where: short stacking energy: -49.132 Base-Backbone interact. energy: -0.105 local terms energy: -62.199081 where: bonds (distance) C4'-P energy: -12.667 bonds (distance) P-C4' energy: -17.141 flat angles C4'-P-C4' energy: -13.841 flat angles P-C4'-P energy: -6.933 tors. eta vs tors. theta energy: -11.617 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: 1 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -161.403633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.403633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.403633 (E_RNA) where: Base-Base interactions energy: -93.979 where: short stacking energy: -48.687 Base-Backbone interact. energy: -0.017 local terms energy: -67.408371 where: bonds (distance) C4'-P energy: -16.015 bonds (distance) P-C4' energy: -14.680 flat angles C4'-P-C4' energy: -16.258 flat angles P-C4'-P energy: -7.908 tors. eta vs tors. theta energy: -12.547 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: 7, replica: 9 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -160.359616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.359616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.374450 (E_RNA) where: Base-Base interactions energy: -109.593 where: short stacking energy: -43.212 Base-Backbone interact. energy: -0.428 local terms energy: -50.353758 where: bonds (distance) C4'-P energy: -9.720 bonds (distance) P-C4' energy: -15.419 flat angles C4'-P-C4' energy: -8.076 flat angles P-C4'-P energy: -9.436 tors. eta vs tors. theta energy: -7.703 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -152.638355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.638355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.919987 (E_RNA) where: Base-Base interactions energy: -95.520 where: short stacking energy: -44.322 Base-Backbone interact. energy: -0.743 local terms energy: -57.656435 where: bonds (distance) C4'-P energy: -13.801 bonds (distance) P-C4' energy: -14.240 flat angles C4'-P-C4' energy: -14.400 flat angles P-C4'-P energy: -4.824 tors. eta vs tors. theta energy: -10.392 Dist. restrs. and SS energy: 1.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -147.703224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.703224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.760924 (E_RNA) where: Base-Base interactions energy: -95.975 where: short stacking energy: -45.885 Base-Backbone interact. energy: -0.151 local terms energy: -51.635237 where: bonds (distance) C4'-P energy: -11.265 bonds (distance) P-C4' energy: -14.798 flat angles C4'-P-C4' energy: -9.760 flat angles P-C4'-P energy: -6.300 tors. eta vs tors. theta energy: -9.513 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: 294 Temperature: 1.350000 Total energy: -143.811880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.811880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.811880 (E_RNA) where: Base-Base interactions energy: -86.553 where: short stacking energy: -40.468 Base-Backbone interact. energy: -0.214 local terms energy: -57.044804 where: bonds (distance) C4'-P energy: -9.898 bonds (distance) P-C4' energy: -17.527 flat angles C4'-P-C4' energy: -11.849 flat angles P-C4'-P energy: -11.538 tors. eta vs tors. theta energy: -6.234 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: 1, replica: 3 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -194.953426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.953426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.977711 (E_RNA) where: Base-Base interactions energy: -123.788 where: short stacking energy: -48.465 Base-Backbone interact. energy: -0.157 local terms energy: -71.032740 where: bonds (distance) C4'-P energy: -15.679 bonds (distance) P-C4' energy: -17.435 flat angles C4'-P-C4' energy: -17.285 flat angles P-C4'-P energy: -6.964 tors. eta vs tors. theta energy: -13.669 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: 10 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -235.733775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.733775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.696330 (E_RNA) where: Base-Base interactions energy: -159.204 where: short stacking energy: -64.066 Base-Backbone interact. energy: 0.316 local terms energy: -78.808182 where: bonds (distance) C4'-P energy: -15.836 bonds (distance) P-C4' energy: -17.750 flat angles C4'-P-C4' energy: -17.717 flat angles P-C4'-P energy: -9.421 tors. eta vs tors. theta energy: -18.084 Dist. restrs. and SS energy: 1.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -203.096172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.096172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.096172 (E_RNA) where: Base-Base interactions energy: -130.479 where: short stacking energy: -58.806 Base-Backbone interact. energy: -0.097 local terms energy: -72.520523 where: bonds (distance) C4'-P energy: -18.796 bonds (distance) P-C4' energy: -14.510 flat angles C4'-P-C4' energy: -14.073 flat angles P-C4'-P energy: -11.344 tors. eta vs tors. theta energy: -13.797 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: 4, replica: 6 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -163.032300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.032300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.051677 (E_RNA) where: Base-Base interactions energy: -94.199 where: short stacking energy: -48.314 Base-Backbone interact. energy: -0.091 local terms energy: -68.761899 where: bonds (distance) C4'-P energy: -15.830 bonds (distance) P-C4' energy: -16.663 flat angles C4'-P-C4' energy: -11.746 flat angles P-C4'-P energy: -9.951 tors. eta vs tors. theta energy: -14.572 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: 5, replica: 8 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -158.856479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.856479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.103350 (E_RNA) where: Base-Base interactions energy: -97.519 where: short stacking energy: -44.844 Base-Backbone interact. energy: -0.030 local terms energy: -61.554171 where: bonds (distance) C4'-P energy: -12.678 bonds (distance) P-C4' energy: -13.055 flat angles C4'-P-C4' energy: -13.469 flat angles P-C4'-P energy: -11.003 tors. eta vs tors. theta energy: -11.349 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: 6, replica: 9 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -170.449685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.449685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.449685 (E_RNA) where: Base-Base interactions energy: -110.762 where: short stacking energy: -45.623 Base-Backbone interact. energy: 0.022 local terms energy: -59.709792 where: bonds (distance) C4'-P energy: -12.967 bonds (distance) P-C4' energy: -17.671 flat angles C4'-P-C4' energy: -13.295 flat angles P-C4'-P energy: -6.979 tors. eta vs tors. theta energy: -8.798 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: 7, replica: 1 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -158.716563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.716563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.716563 (E_RNA) where: Base-Base interactions energy: -96.916 where: short stacking energy: -49.927 Base-Backbone interact. energy: -0.273 local terms energy: -61.527085 where: bonds (distance) C4'-P energy: -14.619 bonds (distance) P-C4' energy: -9.938 flat angles C4'-P-C4' energy: -16.565 flat angles P-C4'-P energy: -8.304 tors. eta vs tors. theta energy: -12.101 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: 2 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -137.732885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.732885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.732885 (E_RNA) where: Base-Base interactions energy: -84.598 where: short stacking energy: -41.849 Base-Backbone interact. energy: -0.302 local terms energy: -52.832530 where: bonds (distance) C4'-P energy: -10.826 bonds (distance) P-C4' energy: -13.921 flat angles C4'-P-C4' energy: -11.500 flat angles P-C4'-P energy: -8.699 tors. eta vs tors. theta energy: -7.886 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: 9, replica: 5 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -131.671144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.671144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.682941 (E_RNA) where: Base-Base interactions energy: -76.121 where: short stacking energy: -34.923 Base-Backbone interact. energy: -0.917 local terms energy: -54.645232 where: bonds (distance) C4'-P energy: -11.717 bonds (distance) P-C4' energy: -15.659 flat angles C4'-P-C4' energy: -13.202 flat angles P-C4'-P energy: -9.548 tors. eta vs tors. theta energy: -4.519 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: 4 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -124.047783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.047783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.047783 (E_RNA) where: Base-Base interactions energy: -65.101 where: short stacking energy: -19.142 Base-Backbone interact. energy: 0.263 local terms energy: -59.210207 where: bonds (distance) C4'-P energy: -10.932 bonds (distance) P-C4' energy: -14.495 flat angles C4'-P-C4' energy: -13.473 flat angles P-C4'-P energy: -9.855 tors. eta vs tors. theta energy: -10.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -236.613421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.613421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.173083 (E_RNA) where: Base-Base interactions energy: -166.427 where: short stacking energy: -64.659 Base-Backbone interact. energy: -0.319 local terms energy: -71.427809 where: bonds (distance) C4'-P energy: -13.526 bonds (distance) P-C4' energy: -14.901 flat angles C4'-P-C4' energy: -16.061 flat angles P-C4'-P energy: -9.458 tors. eta vs tors. theta energy: -17.482 Dist. restrs. and SS energy: 1.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -200.344739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.344739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.812174 (E_RNA) where: Base-Base interactions energy: -128.480 where: short stacking energy: -64.334 Base-Backbone interact. energy: -0.156 local terms energy: -73.175868 where: bonds (distance) C4'-P energy: -12.674 bonds (distance) P-C4' energy: -17.030 flat angles C4'-P-C4' energy: -18.854 flat angles P-C4'-P energy: -6.904 tors. eta vs tors. theta energy: -17.714 Dist. restrs. and SS energy: 1.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -206.920095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.920095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.151300 (E_RNA) where: Base-Base interactions energy: -131.978 where: short stacking energy: -52.994 Base-Backbone interact. energy: -2.078 local terms energy: -73.094884 where: bonds (distance) C4'-P energy: -13.999 bonds (distance) P-C4' energy: -16.823 flat angles C4'-P-C4' energy: -15.763 flat angles P-C4'-P energy: -9.228 tors. eta vs tors. theta energy: -17.282 Dist. restrs. and SS energy: 0.231 (S_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: -177.934053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.934053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.145546 (E_RNA) where: Base-Base interactions energy: -111.656 where: short stacking energy: -55.451 Base-Backbone interact. energy: -0.063 local terms energy: -66.427272 where: bonds (distance) C4'-P energy: -9.400 bonds (distance) P-C4' energy: -17.585 flat angles C4'-P-C4' energy: -15.294 flat angles P-C4'-P energy: -10.066 tors. eta vs tors. theta energy: -14.083 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: 5, replica: 8 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -190.522000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.522000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.609611 (E_RNA) where: Base-Base interactions energy: -130.274 where: short stacking energy: -49.732 Base-Backbone interact. energy: -0.208 local terms energy: -60.128457 where: bonds (distance) C4'-P energy: -13.865 bonds (distance) P-C4' energy: -11.275 flat angles C4'-P-C4' energy: -7.473 flat angles P-C4'-P energy: -10.884 tors. eta vs tors. theta energy: -16.631 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -150.117204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.117204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.125488 (E_RNA) where: Base-Base interactions energy: -93.046 where: short stacking energy: -35.273 Base-Backbone interact. energy: 0.522 local terms energy: -57.601812 where: bonds (distance) C4'-P energy: -14.873 bonds (distance) P-C4' energy: -14.875 flat angles C4'-P-C4' energy: -13.904 flat angles P-C4'-P energy: -8.904 tors. eta vs tors. theta energy: -5.046 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: 7, replica: 1 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -147.416304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.416304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.421455 (E_RNA) where: Base-Base interactions energy: -88.452 where: short stacking energy: -37.182 Base-Backbone interact. energy: -0.917 local terms energy: -58.052456 where: bonds (distance) C4'-P energy: -16.834 bonds (distance) P-C4' energy: -15.199 flat angles C4'-P-C4' energy: -9.908 flat angles P-C4'-P energy: -12.229 tors. eta vs tors. theta energy: -3.882 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -137.286022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.286022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.378460 (E_RNA) where: Base-Base interactions energy: -82.014 where: short stacking energy: -37.159 Base-Backbone interact. energy: -0.700 local terms energy: -54.664536 where: bonds (distance) C4'-P energy: -12.954 bonds (distance) P-C4' energy: -17.273 flat angles C4'-P-C4' energy: -12.951 flat angles P-C4'-P energy: -6.848 tors. eta vs tors. theta energy: -4.638 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: 4 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -139.740822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.740822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.039785 (E_RNA) where: Base-Base interactions energy: -81.774 where: short stacking energy: -38.158 Base-Backbone interact. energy: -0.676 local terms energy: -57.589810 where: bonds (distance) C4'-P energy: -9.654 bonds (distance) P-C4' energy: -15.720 flat angles C4'-P-C4' energy: -14.850 flat angles P-C4'-P energy: -9.134 tors. eta vs tors. theta energy: -8.233 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: 5 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -136.755362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.755362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.804038 (E_RNA) where: Base-Base interactions energy: -86.076 where: short stacking energy: -36.238 Base-Backbone interact. energy: -0.217 local terms energy: -50.511600 where: bonds (distance) C4'-P energy: -11.270 bonds (distance) P-C4' energy: -13.701 flat angles C4'-P-C4' energy: -12.539 flat angles P-C4'-P energy: -6.179 tors. eta vs tors. theta energy: -6.823 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -241.103026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.103026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.563624 (E_RNA) where: Base-Base interactions energy: -165.394 where: short stacking energy: -61.382 Base-Backbone interact. energy: -0.300 local terms energy: -76.869172 where: bonds (distance) C4'-P energy: -17.642 bonds (distance) P-C4' energy: -16.473 flat angles C4'-P-C4' energy: -17.296 flat angles P-C4'-P energy: -9.645 tors. eta vs tors. theta energy: -15.814 Dist. restrs. and SS energy: 1.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -201.551236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.551236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.551236 (E_RNA) where: Base-Base interactions energy: -126.846 where: short stacking energy: -56.747 Base-Backbone interact. energy: -0.073 local terms energy: -74.632691 where: bonds (distance) C4'-P energy: -17.334 bonds (distance) P-C4' energy: -15.413 flat angles C4'-P-C4' energy: -16.236 flat angles P-C4'-P energy: -11.634 tors. eta vs tors. theta energy: -14.014 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: 3, replica: 7 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -194.368189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.368189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.368189 (E_RNA) where: Base-Base interactions energy: -120.936 where: short stacking energy: -61.831 Base-Backbone interact. energy: -0.087 local terms energy: -73.345084 where: bonds (distance) C4'-P energy: -16.681 bonds (distance) P-C4' energy: -15.898 flat angles C4'-P-C4' energy: -18.708 flat angles P-C4'-P energy: -12.195 tors. eta vs tors. theta energy: -9.862 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: 4, replica: 8 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -193.938254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.938254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.938254 (E_RNA) where: Base-Base interactions energy: -129.896 where: short stacking energy: -56.313 Base-Backbone interact. energy: -0.074 local terms energy: -63.968483 where: bonds (distance) C4'-P energy: -14.920 bonds (distance) P-C4' energy: -17.880 flat angles C4'-P-C4' energy: -11.845 flat angles P-C4'-P energy: -1.719 tors. eta vs tors. theta energy: -17.604 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: 5, replica: 6 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -179.220175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.220175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.420425 (E_RNA) where: Base-Base interactions energy: -115.078 where: short stacking energy: -54.064 Base-Backbone interact. energy: -0.002 local terms energy: -64.340332 where: bonds (distance) C4'-P energy: -13.124 bonds (distance) P-C4' energy: -13.930 flat angles C4'-P-C4' energy: -17.143 flat angles P-C4'-P energy: -5.495 tors. eta vs tors. theta energy: -14.649 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: 6, replica: 1 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -151.855376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.855376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.855376 (E_RNA) where: Base-Base interactions energy: -94.968 where: short stacking energy: -40.780 Base-Backbone interact. energy: -1.509 local terms energy: -55.378769 where: bonds (distance) C4'-P energy: -9.319 bonds (distance) P-C4' energy: -12.638 flat angles C4'-P-C4' energy: -14.536 flat angles P-C4'-P energy: -11.386 tors. eta vs tors. theta energy: -7.499 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: 7, replica: 9 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -148.552196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.552196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.572140 (E_RNA) where: Base-Base interactions energy: -84.227 where: short stacking energy: -45.727 Base-Backbone interact. energy: -0.275 local terms energy: -64.070812 where: bonds (distance) C4'-P energy: -16.441 bonds (distance) P-C4' energy: -16.645 flat angles C4'-P-C4' energy: -14.085 flat angles P-C4'-P energy: -7.421 tors. eta vs tors. theta energy: -9.479 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: 4 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -133.278478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.278478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.762444 (E_RNA) where: Base-Base interactions energy: -79.376 where: short stacking energy: -34.959 Base-Backbone interact. energy: -0.392 local terms energy: -53.994361 where: bonds (distance) C4'-P energy: -11.017 bonds (distance) P-C4' energy: -16.191 flat angles C4'-P-C4' energy: -13.370 flat angles P-C4'-P energy: -8.941 tors. eta vs tors. theta energy: -4.475 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -129.132880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.132880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.178108 (E_RNA) where: Base-Base interactions energy: -64.446 where: short stacking energy: -32.289 Base-Backbone interact. energy: -0.318 local terms energy: -64.413542 where: bonds (distance) C4'-P energy: -14.747 bonds (distance) P-C4' energy: -15.721 flat angles C4'-P-C4' energy: -17.173 flat angles P-C4'-P energy: -9.369 tors. eta vs tors. theta energy: -7.403 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -135.595178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.595178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.607896 (E_RNA) where: Base-Base interactions energy: -81.734 where: short stacking energy: -41.276 Base-Backbone interact. energy: 0.406 local terms energy: -54.279887 where: bonds (distance) C4'-P energy: -10.189 bonds (distance) P-C4' energy: -14.840 flat angles C4'-P-C4' energy: -9.727 flat angles P-C4'-P energy: -11.983 tors. eta vs tors. theta energy: -7.541 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: 10 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -220.094752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.094752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.011838 (E_RNA) where: Base-Base interactions energy: -154.317 where: short stacking energy: -63.347 Base-Backbone interact. energy: -0.317 local terms energy: -67.378546 where: bonds (distance) C4'-P energy: -12.395 bonds (distance) P-C4' energy: -14.072 flat angles C4'-P-C4' energy: -15.554 flat angles P-C4'-P energy: -12.735 tors. eta vs tors. theta energy: -12.622 Dist. restrs. and SS energy: 1.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -214.618387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.618387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.618387 (E_RNA) where: Base-Base interactions energy: -129.999 where: short stacking energy: -57.433 Base-Backbone interact. energy: -0.092 local terms energy: -84.526523 where: bonds (distance) C4'-P energy: -18.672 bonds (distance) P-C4' energy: -17.150 flat angles C4'-P-C4' energy: -17.985 flat angles P-C4'-P energy: -14.256 tors. eta vs tors. theta energy: -16.464 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: 3, replica: 8 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -203.624193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.624193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.645988 (E_RNA) where: Base-Base interactions energy: -138.574 where: short stacking energy: -54.663 Base-Backbone interact. energy: -0.244 local terms energy: -64.828228 where: bonds (distance) C4'-P energy: -15.025 bonds (distance) P-C4' energy: -14.877 flat angles C4'-P-C4' energy: -13.434 flat angles P-C4'-P energy: -6.168 tors. eta vs tors. theta energy: -15.325 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: 7 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -184.162306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.162306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.225365 (E_RNA) where: Base-Base interactions energy: -123.687 where: short stacking energy: -50.009 Base-Backbone interact. energy: -0.798 local terms energy: -59.740448 where: bonds (distance) C4'-P energy: -13.389 bonds (distance) P-C4' energy: -17.052 flat angles C4'-P-C4' energy: -13.516 flat angles P-C4'-P energy: -5.126 tors. eta vs tors. theta energy: -10.657 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: 1 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -167.530382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.530382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.549124 (E_RNA) where: Base-Base interactions energy: -100.906 where: short stacking energy: -41.835 Base-Backbone interact. energy: 0.458 local terms energy: -67.101951 where: bonds (distance) C4'-P energy: -17.575 bonds (distance) P-C4' energy: -14.054 flat angles C4'-P-C4' energy: -16.176 flat angles P-C4'-P energy: -10.773 tors. eta vs tors. theta energy: -8.523 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: 298 Temperature: 1.150000 Total energy: -168.808191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.808191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.034134 (E_RNA) where: Base-Base interactions energy: -102.502 where: short stacking energy: -46.492 Base-Backbone interact. energy: -0.288 local terms energy: -66.243920 where: bonds (distance) C4'-P energy: -13.953 bonds (distance) P-C4' energy: -17.101 flat angles C4'-P-C4' energy: -16.059 flat angles P-C4'-P energy: -10.199 tors. eta vs tors. theta energy: -8.933 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -133.907256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.907256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.907256 (E_RNA) where: Base-Base interactions energy: -75.601 where: short stacking energy: -42.322 Base-Backbone interact. energy: -0.286 local terms energy: -58.020247 where: bonds (distance) C4'-P energy: -15.430 bonds (distance) P-C4' energy: -12.089 flat angles C4'-P-C4' energy: -13.090 flat angles P-C4'-P energy: -7.828 tors. eta vs tors. theta energy: -9.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -137.182202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.182202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.327607 (E_RNA) where: Base-Base interactions energy: -80.832 where: short stacking energy: -51.514 Base-Backbone interact. energy: -0.072 local terms energy: -56.423136 where: bonds (distance) C4'-P energy: -12.466 bonds (distance) P-C4' energy: -14.747 flat angles C4'-P-C4' energy: -14.895 flat angles P-C4'-P energy: -6.007 tors. eta vs tors. theta energy: -8.308 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: 5 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -134.532992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.532992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.575846 (E_RNA) where: Base-Base interactions energy: -75.413 where: short stacking energy: -38.254 Base-Backbone interact. energy: -0.188 local terms energy: -58.974746 where: bonds (distance) C4'-P energy: -12.436 bonds (distance) P-C4' energy: -14.645 flat angles C4'-P-C4' energy: -14.209 flat angles P-C4'-P energy: -8.197 tors. eta vs tors. theta energy: -9.487 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -116.151630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.151630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.191986 (E_RNA) where: Base-Base interactions energy: -69.679 where: short stacking energy: -32.225 Base-Backbone interact. energy: 0.959 local terms energy: -47.471500 where: bonds (distance) C4'-P energy: -9.654 bonds (distance) P-C4' energy: -12.856 flat angles C4'-P-C4' energy: -13.564 flat angles P-C4'-P energy: -9.401 tors. eta vs tors. theta energy: -1.997 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: 10 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -232.003796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.003796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.100555 (E_RNA) where: Base-Base interactions energy: -158.346 where: short stacking energy: -70.244 Base-Backbone interact. energy: -0.233 local terms energy: -75.520623 where: bonds (distance) C4'-P energy: -17.587 bonds (distance) P-C4' energy: -14.887 flat angles C4'-P-C4' energy: -16.470 flat angles P-C4'-P energy: -7.428 tors. eta vs tors. theta energy: -19.148 Dist. restrs. and SS energy: 2.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -199.730475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.730475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.973261 (E_RNA) where: Base-Base interactions energy: -134.620 where: short stacking energy: -50.976 Base-Backbone interact. energy: -0.407 local terms energy: -64.945696 where: bonds (distance) C4'-P energy: -14.002 bonds (distance) P-C4' energy: -18.481 flat angles C4'-P-C4' energy: -12.286 flat angles P-C4'-P energy: -7.576 tors. eta vs tors. theta energy: -12.601 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: 3, replica: 3 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -200.993048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.993048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.993048 (E_RNA) where: Base-Base interactions energy: -129.354 where: short stacking energy: -67.409 Base-Backbone interact. energy: -0.251 local terms energy: -71.387734 where: bonds (distance) C4'-P energy: -16.184 bonds (distance) P-C4' energy: -12.634 flat angles C4'-P-C4' energy: -17.762 flat angles P-C4'-P energy: -7.798 tors. eta vs tors. theta energy: -17.010 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -198.947770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.947770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.504368 (E_RNA) where: Base-Base interactions energy: -135.703 where: short stacking energy: -50.422 Base-Backbone interact. energy: -0.360 local terms energy: -63.441002 where: bonds (distance) C4'-P energy: -17.319 bonds (distance) P-C4' energy: -15.247 flat angles C4'-P-C4' energy: -7.360 flat angles P-C4'-P energy: -7.782 tors. eta vs tors. theta energy: -15.733 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -196.092790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.092790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.092790 (E_RNA) where: Base-Base interactions energy: -138.001 where: short stacking energy: -50.178 Base-Backbone interact. energy: -0.098 local terms energy: -57.993393 where: bonds (distance) C4'-P energy: -15.196 bonds (distance) P-C4' energy: -12.180 flat angles C4'-P-C4' energy: -11.186 flat angles P-C4'-P energy: -4.183 tors. eta vs tors. theta energy: -15.249 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: 6, replica: 4 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -174.254449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.254449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.267311 (E_RNA) where: Base-Base interactions energy: -108.009 where: short stacking energy: -52.445 Base-Backbone interact. energy: 0.712 local terms energy: -66.970946 where: bonds (distance) C4'-P energy: -15.894 bonds (distance) P-C4' energy: -14.508 flat angles C4'-P-C4' energy: -15.758 flat angles P-C4'-P energy: -3.561 tors. eta vs tors. theta energy: -17.249 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: 299 Temperature: 1.200000 Total energy: -156.356435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.356435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.467069 (E_RNA) where: Base-Base interactions energy: -100.366 where: short stacking energy: -51.645 Base-Backbone interact. energy: -0.040 local terms energy: -57.060383 where: bonds (distance) C4'-P energy: -11.567 bonds (distance) P-C4' energy: -16.166 flat angles C4'-P-C4' energy: -7.818 flat angles P-C4'-P energy: -10.364 tors. eta vs tors. theta energy: -11.145 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -142.880476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.880476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.931506 (E_RNA) where: Base-Base interactions energy: -83.749 where: short stacking energy: -39.018 Base-Backbone interact. energy: 0.796 local terms energy: -59.979312 where: bonds (distance) C4'-P energy: -12.660 bonds (distance) P-C4' energy: -15.857 flat angles C4'-P-C4' energy: -17.184 flat angles P-C4'-P energy: -8.487 tors. eta vs tors. theta energy: -5.791 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: 9 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -133.466350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.466350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.535015 (E_RNA) where: Base-Base interactions energy: -80.602 where: short stacking energy: -40.396 Base-Backbone interact. energy: -0.179 local terms energy: -52.754143 where: bonds (distance) C4'-P energy: -10.449 bonds (distance) P-C4' energy: -17.079 flat angles C4'-P-C4' energy: -10.719 flat angles P-C4'-P energy: -5.896 tors. eta vs tors. theta energy: -8.611 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: 10, replica: 2 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -127.578479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.578479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.755355 (E_RNA) where: Base-Base interactions energy: -76.459 where: short stacking energy: -35.340 Base-Backbone interact. energy: -0.120 local terms energy: -51.176499 where: bonds (distance) C4'-P energy: -11.556 bonds (distance) P-C4' energy: -16.802 flat angles C4'-P-C4' energy: -9.453 flat angles P-C4'-P energy: -7.750 tors. eta vs tors. theta energy: -5.615 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -234.816694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.816694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.880277 (E_RNA) where: Base-Base interactions energy: -159.993 where: short stacking energy: -67.633 Base-Backbone interact. energy: -0.412 local terms energy: -75.475207 where: bonds (distance) C4'-P energy: -16.949 bonds (distance) P-C4' energy: -15.983 flat angles C4'-P-C4' energy: -19.386 flat angles P-C4'-P energy: -6.198 tors. eta vs tors. theta energy: -16.959 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -222.775057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.775057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.058688 (E_RNA) where: Base-Base interactions energy: -151.818 where: short stacking energy: -58.538 Base-Backbone interact. energy: -0.461 local terms energy: -70.780390 where: bonds (distance) C4'-P energy: -15.819 bonds (distance) P-C4' energy: -14.599 flat angles C4'-P-C4' energy: -13.811 flat angles P-C4'-P energy: -11.694 tors. eta vs tors. theta energy: -14.857 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: 3, replica: 7 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -204.062431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.062431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.917411 (E_RNA) where: Base-Base interactions energy: -150.949 where: short stacking energy: -52.379 Base-Backbone interact. energy: 4.130 local terms energy: -58.097971 where: bonds (distance) C4'-P energy: -11.287 bonds (distance) P-C4' energy: -15.215 flat angles C4'-P-C4' energy: -11.096 flat angles P-C4'-P energy: -8.975 tors. eta vs tors. theta energy: -11.526 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -201.106874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.106874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.004905 (E_RNA) where: Base-Base interactions energy: -127.780 where: short stacking energy: -51.771 Base-Backbone interact. energy: -0.102 local terms energy: -74.123366 where: bonds (distance) C4'-P energy: -15.207 bonds (distance) P-C4' energy: -18.732 flat angles C4'-P-C4' energy: -15.710 flat angles P-C4'-P energy: -12.095 tors. eta vs tors. theta energy: -12.380 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -184.890467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.890467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.890467 (E_RNA) where: Base-Base interactions energy: -120.276 where: short stacking energy: -54.241 Base-Backbone interact. energy: -0.288 local terms energy: -64.326994 where: bonds (distance) C4'-P energy: -15.302 bonds (distance) P-C4' energy: -19.278 flat angles C4'-P-C4' energy: -13.379 flat angles P-C4'-P energy: -5.661 tors. eta vs tors. theta energy: -10.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -171.980634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.980634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.980634 (E_RNA) where: Base-Base interactions energy: -108.871 where: short stacking energy: -52.815 Base-Backbone interact. energy: 0.197 local terms energy: -63.306303 where: bonds (distance) C4'-P energy: -13.467 bonds (distance) P-C4' energy: -16.899 flat angles C4'-P-C4' energy: -12.608 flat angles P-C4'-P energy: -8.022 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: 7, replica: 5 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -172.578084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.578084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.578084 (E_RNA) where: Base-Base interactions energy: -107.713 where: short stacking energy: -47.759 Base-Backbone interact. energy: 1.010 local terms energy: -65.874876 where: bonds (distance) C4'-P energy: -12.793 bonds (distance) P-C4' energy: -13.709 flat angles C4'-P-C4' energy: -18.350 flat angles P-C4'-P energy: -8.653 tors. eta vs tors. theta energy: -12.370 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: 8, replica: 6 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -149.065287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.065287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.065287 (E_RNA) where: Base-Base interactions energy: -93.330 where: short stacking energy: -40.897 Base-Backbone interact. energy: -0.087 local terms energy: -55.647616 where: bonds (distance) C4'-P energy: -13.115 bonds (distance) P-C4' energy: -11.771 flat angles C4'-P-C4' energy: -13.892 flat angles P-C4'-P energy: -7.428 tors. eta vs tors. theta energy: -9.442 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -133.588487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.588487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.623922 (E_RNA) where: Base-Base interactions energy: -75.315 where: short stacking energy: -35.532 Base-Backbone interact. energy: 0.796 local terms energy: -59.105084 where: bonds (distance) C4'-P energy: -14.378 bonds (distance) P-C4' energy: -14.842 flat angles C4'-P-C4' energy: -14.761 flat angles P-C4'-P energy: -10.428 tors. eta vs tors. theta energy: -4.696 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -130.127424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.127424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.155749 (E_RNA) where: Base-Base interactions energy: -75.222 where: short stacking energy: -34.269 Base-Backbone interact. energy: -0.959 local terms energy: -53.974238 where: bonds (distance) C4'-P energy: -9.221 bonds (distance) P-C4' energy: -17.275 flat angles C4'-P-C4' energy: -13.840 flat angles P-C4'-P energy: -9.210 tors. eta vs tors. theta energy: -4.428 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -226.360120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.360120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.379571 (E_RNA) where: Base-Base interactions energy: -151.656 where: short stacking energy: -59.452 Base-Backbone interact. energy: -0.250 local terms energy: -75.473737 where: bonds (distance) C4'-P energy: -12.430 bonds (distance) P-C4' energy: -19.567 flat angles C4'-P-C4' energy: -15.842 flat angles P-C4'-P energy: -12.485 tors. eta vs tors. theta energy: -15.149 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -211.957135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.957135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.990834 (E_RNA) where: Base-Base interactions energy: -140.381 where: short stacking energy: -49.083 Base-Backbone interact. energy: -0.986 local terms energy: -70.624025 where: bonds (distance) C4'-P energy: -14.233 bonds (distance) P-C4' energy: -17.889 flat angles C4'-P-C4' energy: -10.947 flat angles P-C4'-P energy: -12.478 tors. eta vs tors. theta energy: -15.077 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: 8 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -212.591695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.591695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.620495 (E_RNA) where: Base-Base interactions energy: -142.925 where: short stacking energy: -63.055 Base-Backbone interact. energy: -0.231 local terms energy: -69.463758 where: bonds (distance) C4'-P energy: -11.812 bonds (distance) P-C4' energy: -18.584 flat angles C4'-P-C4' energy: -17.461 flat angles P-C4'-P energy: -8.187 tors. eta vs tors. theta energy: -13.420 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -194.613412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.613412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.033355 (E_RNA) where: Base-Base interactions energy: -133.015 where: short stacking energy: -58.024 Base-Backbone interact. energy: -0.290 local terms energy: -61.727690 where: bonds (distance) C4'-P energy: -13.886 bonds (distance) P-C4' energy: -15.983 flat angles C4'-P-C4' energy: -14.565 flat angles P-C4'-P energy: -4.180 tors. eta vs tors. theta energy: -13.113 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -186.964901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.964901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.016903 (E_RNA) where: Base-Base interactions energy: -124.671 where: short stacking energy: -48.822 Base-Backbone interact. energy: -0.020 local terms energy: -62.326375 where: bonds (distance) C4'-P energy: -17.910 bonds (distance) P-C4' energy: -12.434 flat angles C4'-P-C4' energy: -11.772 flat angles P-C4'-P energy: -9.639 tors. eta vs tors. theta energy: -10.571 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -160.281748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.281748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.292255 (E_RNA) where: Base-Base interactions energy: -108.881 where: short stacking energy: -42.410 Base-Backbone interact. energy: -1.685 local terms energy: -49.726508 where: bonds (distance) C4'-P energy: -4.799 bonds (distance) P-C4' energy: -14.518 flat angles C4'-P-C4' energy: -14.322 flat angles P-C4'-P energy: -9.945 tors. eta vs tors. theta energy: -6.143 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: 301 Temperature: 1.200000 Total energy: -145.865552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.865552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.867333 (E_RNA) where: Base-Base interactions energy: -88.250 where: short stacking energy: -42.143 Base-Backbone interact. energy: -0.687 local terms energy: -56.930187 where: bonds (distance) C4'-P energy: -11.444 bonds (distance) P-C4' energy: -16.731 flat angles C4'-P-C4' energy: -14.832 flat angles P-C4'-P energy: -7.699 tors. eta vs tors. theta energy: -6.224 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -133.346836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.346836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.346836 (E_RNA) where: Base-Base interactions energy: -80.281 where: short stacking energy: -41.220 Base-Backbone interact. energy: -0.204 local terms energy: -52.861730 where: bonds (distance) C4'-P energy: -14.038 bonds (distance) P-C4' energy: -14.049 flat angles C4'-P-C4' energy: -10.043 flat angles P-C4'-P energy: -8.945 tors. eta vs tors. theta energy: -5.786 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: 6 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -138.089228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.089228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.168441 (E_RNA) where: Base-Base interactions energy: -85.326 where: short stacking energy: -39.637 Base-Backbone interact. energy: -0.027 local terms energy: -52.815925 where: bonds (distance) C4'-P energy: -10.922 bonds (distance) P-C4' energy: -13.270 flat angles C4'-P-C4' energy: -11.392 flat angles P-C4'-P energy: -10.447 tors. eta vs tors. theta energy: -6.785 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: 9 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -131.262556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.262556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.660046 (E_RNA) where: Base-Base interactions energy: -79.679 where: short stacking energy: -37.296 Base-Backbone interact. energy: -0.832 local terms energy: -52.149726 where: bonds (distance) C4'-P energy: -15.207 bonds (distance) P-C4' energy: -13.199 flat angles C4'-P-C4' energy: -13.352 flat angles P-C4'-P energy: -6.220 tors. eta vs tors. theta energy: -4.172 Dist. restrs. and SS energy: 1.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -229.886728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.886728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.817159 (E_RNA) where: Base-Base interactions energy: -156.527 where: short stacking energy: -57.673 Base-Backbone interact. energy: -0.321 local terms energy: -73.970117 where: bonds (distance) C4'-P energy: -15.037 bonds (distance) P-C4' energy: -15.899 flat angles C4'-P-C4' energy: -16.172 flat angles P-C4'-P energy: -10.859 tors. eta vs tors. theta energy: -16.003 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -223.459689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.459689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.459689 (E_RNA) where: Base-Base interactions energy: -153.793 where: short stacking energy: -65.879 Base-Backbone interact. energy: -0.284 local terms energy: -69.382277 where: bonds (distance) C4'-P energy: -12.621 bonds (distance) P-C4' energy: -16.564 flat angles C4'-P-C4' energy: -16.778 flat angles P-C4'-P energy: -7.821 tors. eta vs tors. theta energy: -15.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -218.456109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.456109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.179402 (E_RNA) where: Base-Base interactions energy: -148.577 where: short stacking energy: -59.929 Base-Backbone interact. energy: -1.085 local terms energy: -70.517169 where: bonds (distance) C4'-P energy: -13.332 bonds (distance) P-C4' energy: -15.917 flat angles C4'-P-C4' energy: -16.134 flat angles P-C4'-P energy: -7.670 tors. eta vs tors. theta energy: -17.465 Dist. restrs. and SS energy: 1.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -218.550090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.550090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.321809 (E_RNA) where: Base-Base interactions energy: -155.376 where: short stacking energy: -59.528 Base-Backbone interact. energy: -0.395 local terms energy: -64.551525 where: bonds (distance) C4'-P energy: -12.412 bonds (distance) P-C4' energy: -17.742 flat angles C4'-P-C4' energy: -12.869 flat angles P-C4'-P energy: -6.028 tors. eta vs tors. theta energy: -15.500 Dist. restrs. and SS energy: 1.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -184.675435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.675435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.682473 (E_RNA) where: Base-Base interactions energy: -134.354 where: short stacking energy: -50.046 Base-Backbone interact. energy: -0.157 local terms energy: -50.171660 where: bonds (distance) C4'-P energy: -11.699 bonds (distance) P-C4' energy: -16.121 flat angles C4'-P-C4' energy: -11.896 flat angles P-C4'-P energy: -2.445 tors. eta vs tors. theta energy: -8.011 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -177.628970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.628970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.668930 (E_RNA) where: Base-Base interactions energy: -111.572 where: short stacking energy: -45.575 Base-Backbone interact. energy: -0.501 local terms energy: -65.595355 where: bonds (distance) C4'-P energy: -14.676 bonds (distance) P-C4' energy: -15.278 flat angles C4'-P-C4' energy: -11.587 flat angles P-C4'-P energy: -11.807 tors. eta vs tors. theta energy: -12.246 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: 302 Temperature: 1.200000 Total energy: -138.494894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.494894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.587673 (E_RNA) where: Base-Base interactions energy: -83.632 where: short stacking energy: -38.349 Base-Backbone interact. energy: -0.021 local terms energy: -54.934116 where: bonds (distance) C4'-P energy: -10.322 bonds (distance) P-C4' energy: -17.044 flat angles C4'-P-C4' energy: -13.681 flat angles P-C4'-P energy: -7.554 tors. eta vs tors. theta energy: -6.334 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -142.028636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.028636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.055935 (E_RNA) where: Base-Base interactions energy: -95.163 where: short stacking energy: -40.005 Base-Backbone interact. energy: -0.838 local terms energy: -46.054867 where: bonds (distance) C4'-P energy: -10.859 bonds (distance) P-C4' energy: -5.118 flat angles C4'-P-C4' energy: -13.854 flat angles P-C4'-P energy: -8.633 tors. eta vs tors. theta energy: -7.591 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: 9 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -124.126226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.126226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.987110 (E_RNA) where: Base-Base interactions energy: -73.709 where: short stacking energy: -32.754 Base-Backbone interact. energy: -0.068 local terms energy: -51.210620 where: bonds (distance) C4'-P energy: -11.201 bonds (distance) P-C4' energy: -14.576 flat angles C4'-P-C4' energy: -15.979 flat angles P-C4'-P energy: -5.983 tors. eta vs tors. theta energy: -3.471 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -118.792216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.792216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.018414 (E_RNA) where: Base-Base interactions energy: -59.355 where: short stacking energy: -27.171 Base-Backbone interact. energy: -0.096 local terms energy: -59.567751 where: bonds (distance) C4'-P energy: -14.292 bonds (distance) P-C4' energy: -16.502 flat angles C4'-P-C4' energy: -15.459 flat angles P-C4'-P energy: -6.168 tors. eta vs tors. theta energy: -7.147 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -231.564020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.564020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.942359 (E_RNA) where: Base-Base interactions energy: -158.846 where: short stacking energy: -58.774 Base-Backbone interact. energy: -0.046 local terms energy: -73.050623 where: bonds (distance) C4'-P energy: -13.972 bonds (distance) P-C4' energy: -16.646 flat angles C4'-P-C4' energy: -14.643 flat angles P-C4'-P energy: -9.762 tors. eta vs tors. theta energy: -18.027 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -226.865016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.865016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.431204 (E_RNA) where: Base-Base interactions energy: -160.882 where: short stacking energy: -57.814 Base-Backbone interact. energy: -0.197 local terms energy: -67.352190 where: bonds (distance) C4'-P energy: -11.662 bonds (distance) P-C4' energy: -15.984 flat angles C4'-P-C4' energy: -14.262 flat angles P-C4'-P energy: -12.343 tors. eta vs tors. theta energy: -13.102 Dist. restrs. and SS energy: 1.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -217.256503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.256503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.256512 (E_RNA) where: Base-Base interactions energy: -153.017 where: short stacking energy: -56.644 Base-Backbone interact. energy: -0.233 local terms energy: -64.006277 where: bonds (distance) C4'-P energy: -14.532 bonds (distance) P-C4' energy: -14.621 flat angles C4'-P-C4' energy: -10.561 flat angles P-C4'-P energy: -9.806 tors. eta vs tors. theta energy: -14.486 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: 4, replica: 3 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -206.530102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.530102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.253786 (E_RNA) where: Base-Base interactions energy: -142.539 where: short stacking energy: -59.600 Base-Backbone interact. energy: -0.432 local terms energy: -64.283085 where: bonds (distance) C4'-P energy: -14.121 bonds (distance) P-C4' energy: -12.834 flat angles C4'-P-C4' energy: -17.104 flat angles P-C4'-P energy: -7.226 tors. eta vs tors. theta energy: -12.999 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -162.248360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.248360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.248360 (E_RNA) where: Base-Base interactions energy: -95.753 where: short stacking energy: -51.123 Base-Backbone interact. energy: 0.372 local terms energy: -66.866550 where: bonds (distance) C4'-P energy: -15.827 bonds (distance) P-C4' energy: -17.033 flat angles C4'-P-C4' energy: -15.499 flat angles P-C4'-P energy: -11.953 tors. eta vs tors. theta energy: -6.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -158.592896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.592896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.880806 (E_RNA) where: Base-Base interactions energy: -98.445 where: short stacking energy: -47.266 Base-Backbone interact. energy: -0.108 local terms energy: -60.328271 where: bonds (distance) C4'-P energy: -13.966 bonds (distance) P-C4' energy: -15.345 flat angles C4'-P-C4' energy: -12.434 flat angles P-C4'-P energy: -9.573 tors. eta vs tors. theta energy: -9.011 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: 7, replica: 4 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -153.541849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.541849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.633754 (E_RNA) where: Base-Base interactions energy: -90.167 where: short stacking energy: -42.111 Base-Backbone interact. energy: -0.318 local terms energy: -63.148506 where: bonds (distance) C4'-P energy: -8.301 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -14.027 flat angles P-C4'-P energy: -11.413 tors. eta vs tors. theta energy: -11.003 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: 303 Temperature: 1.250000 Total energy: -140.058805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.058805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.071949 (E_RNA) where: Base-Base interactions energy: -79.598 where: short stacking energy: -34.943 Base-Backbone interact. energy: -0.168 local terms energy: -60.306158 where: bonds (distance) C4'-P energy: -14.188 bonds (distance) P-C4' energy: -14.836 flat angles C4'-P-C4' energy: -15.293 flat angles P-C4'-P energy: -5.518 tors. eta vs tors. theta energy: -10.470 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -146.297295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.297295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.910841 (E_RNA) where: Base-Base interactions energy: -90.438 where: short stacking energy: -43.174 Base-Backbone interact. energy: 0.628 local terms energy: -58.101052 where: bonds (distance) C4'-P energy: -13.946 bonds (distance) P-C4' energy: -16.213 flat angles C4'-P-C4' energy: -9.622 flat angles P-C4'-P energy: -8.633 tors. eta vs tors. theta energy: -9.687 Dist. restrs. and SS energy: 1.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -118.796102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.796102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.077425 (E_RNA) where: Base-Base interactions energy: -61.893 where: short stacking energy: -27.712 Base-Backbone interact. energy: -0.169 local terms energy: -57.014920 where: bonds (distance) C4'-P energy: -14.039 bonds (distance) P-C4' energy: -15.005 flat angles C4'-P-C4' energy: -15.228 flat angles P-C4'-P energy: -5.767 tors. eta vs tors. theta energy: -6.977 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: 1, replica: 10 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -226.985026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.985026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.320733 (E_RNA) where: Base-Base interactions energy: -156.123 where: short stacking energy: -64.740 Base-Backbone interact. energy: 1.700 local terms energy: -73.897638 where: bonds (distance) C4'-P energy: -14.329 bonds (distance) P-C4' energy: -18.572 flat angles C4'-P-C4' energy: -14.007 flat angles P-C4'-P energy: -9.424 tors. eta vs tors. theta energy: -17.566 Dist. restrs. and SS energy: 1.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -221.395703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.395703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.566610 (E_RNA) where: Base-Base interactions energy: -157.197 where: short stacking energy: -59.774 Base-Backbone interact. energy: -0.408 local terms energy: -65.961774 where: bonds (distance) C4'-P energy: -12.593 bonds (distance) P-C4' energy: -16.475 flat angles C4'-P-C4' energy: -13.722 flat angles P-C4'-P energy: -9.614 tors. eta vs tors. theta energy: -13.558 Dist. restrs. and SS energy: 2.171 (S_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: 304 Temperature: 1.000000 Total energy: -191.365326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.365326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.714166 (E_RNA) where: Base-Base interactions energy: -132.041 where: short stacking energy: -51.008 Base-Backbone interact. energy: -0.357 local terms energy: -59.316315 where: bonds (distance) C4'-P energy: -14.565 bonds (distance) P-C4' energy: -14.437 flat angles C4'-P-C4' energy: -12.800 flat angles P-C4'-P energy: -9.573 tors. eta vs tors. theta energy: -7.941 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: 4, replica: 3 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -213.006820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.006820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.300438 (E_RNA) where: Base-Base interactions energy: -144.241 where: short stacking energy: -55.559 Base-Backbone interact. energy: -0.233 local terms energy: -69.827035 where: bonds (distance) C4'-P energy: -10.051 bonds (distance) P-C4' energy: -17.267 flat angles C4'-P-C4' energy: -18.626 flat angles P-C4'-P energy: -8.911 tors. eta vs tors. theta energy: -14.972 Dist. restrs. and SS energy: 1.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -152.658907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.658907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.714663 (E_RNA) where: Base-Base interactions energy: -91.335 where: short stacking energy: -50.830 Base-Backbone interact. energy: -0.004 local terms energy: -61.375892 where: bonds (distance) C4'-P energy: -15.257 bonds (distance) P-C4' energy: -12.588 flat angles C4'-P-C4' energy: -15.914 flat angles P-C4'-P energy: -4.853 tors. eta vs tors. theta energy: -12.764 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -132.477224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.477224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.505581 (E_RNA) where: Base-Base interactions energy: -74.891 where: short stacking energy: -39.419 Base-Backbone interact. energy: 0.727 local terms energy: -58.341355 where: bonds (distance) C4'-P energy: -14.585 bonds (distance) P-C4' energy: -10.815 flat angles C4'-P-C4' energy: -13.719 flat angles P-C4'-P energy: -11.555 tors. eta vs tors. theta energy: -7.667 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: 4 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -131.456860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.456860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.467063 (E_RNA) where: Base-Base interactions energy: -77.600 where: short stacking energy: -26.897 Base-Backbone interact. energy: -0.819 local terms energy: -53.048385 where: bonds (distance) C4'-P energy: -13.703 bonds (distance) P-C4' energy: -13.407 flat angles C4'-P-C4' energy: -14.917 flat angles P-C4'-P energy: -10.463 tors. eta vs tors. theta energy: -0.559 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: 304 Temperature: 1.250000 Total energy: -142.418235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.418235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.530141 (E_RNA) where: Base-Base interactions energy: -88.880 where: short stacking energy: -37.948 Base-Backbone interact. energy: -0.390 local terms energy: -53.260066 where: bonds (distance) C4'-P energy: -11.029 bonds (distance) P-C4' energy: -15.956 flat angles C4'-P-C4' energy: -10.394 flat angles P-C4'-P energy: -1.299 tors. eta vs tors. theta energy: -14.582 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: 304 Temperature: 1.300000 Total energy: -125.519533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.519533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.519533 (E_RNA) where: Base-Base interactions energy: -75.661 where: short stacking energy: -41.224 Base-Backbone interact. energy: -0.269 local terms energy: -49.589794 where: bonds (distance) C4'-P energy: -14.564 bonds (distance) P-C4' energy: -15.346 flat angles C4'-P-C4' energy: -5.772 flat angles P-C4'-P energy: -7.843 tors. eta vs tors. theta energy: -6.065 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: 10, replica: 5 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -135.124561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.124561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.124561 (E_RNA) where: Base-Base interactions energy: -82.298 where: short stacking energy: -42.588 Base-Backbone interact. energy: -0.076 local terms energy: -52.750949 where: bonds (distance) C4'-P energy: -16.370 bonds (distance) P-C4' energy: -12.295 flat angles C4'-P-C4' energy: -12.314 flat angles P-C4'-P energy: -3.673 tors. eta vs tors. theta energy: -8.099 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -227.217594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.217594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.826192 (E_RNA) where: Base-Base interactions energy: -151.986 where: short stacking energy: -63.854 Base-Backbone interact. energy: -0.582 local terms energy: -76.258662 where: bonds (distance) C4'-P energy: -12.669 bonds (distance) P-C4' energy: -17.999 flat angles C4'-P-C4' energy: -17.175 flat angles P-C4'-P energy: -10.585 tors. eta vs tors. theta energy: -17.831 Dist. restrs. and SS energy: 1.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -220.953301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.953301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.932741 (E_RNA) where: Base-Base interactions energy: -156.996 where: short stacking energy: -66.332 Base-Backbone interact. energy: -0.064 local terms energy: -64.873381 where: bonds (distance) C4'-P energy: -9.551 bonds (distance) P-C4' energy: -16.686 flat angles C4'-P-C4' energy: -17.277 flat angles P-C4'-P energy: -7.721 tors. eta vs tors. theta energy: -13.639 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -200.078059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.078059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.249526 (E_RNA) where: Base-Base interactions energy: -135.137 where: short stacking energy: -56.612 Base-Backbone interact. energy: -1.411 local terms energy: -64.700905 where: bonds (distance) C4'-P energy: -13.146 bonds (distance) P-C4' energy: -16.461 flat angles C4'-P-C4' energy: -10.181 flat angles P-C4'-P energy: -9.425 tors. eta vs tors. theta energy: -15.488 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -207.177940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.177940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.449894 (E_RNA) where: Base-Base interactions energy: -139.590 where: short stacking energy: -58.879 Base-Backbone interact. energy: -0.109 local terms energy: -68.750808 where: bonds (distance) C4'-P energy: -8.433 bonds (distance) P-C4' energy: -16.638 flat angles C4'-P-C4' energy: -14.753 flat angles P-C4'-P energy: -12.622 tors. eta vs tors. theta energy: -16.303 Dist. restrs. and SS energy: 1.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -149.104139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.104139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.226007 (E_RNA) where: Base-Base interactions energy: -88.602 where: short stacking energy: -50.066 Base-Backbone interact. energy: -0.006 local terms energy: -60.618172 where: bonds (distance) C4'-P energy: -12.963 bonds (distance) P-C4' energy: -14.750 flat angles C4'-P-C4' energy: -16.255 flat angles P-C4'-P energy: -8.524 tors. eta vs tors. theta energy: -8.125 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: 4 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -162.421686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.421686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.426098 (E_RNA) where: Base-Base interactions energy: -94.966 where: short stacking energy: -51.872 Base-Backbone interact. energy: -0.085 local terms energy: -67.375907 where: bonds (distance) C4'-P energy: -17.098 bonds (distance) P-C4' energy: -16.797 flat angles C4'-P-C4' energy: -11.705 flat angles P-C4'-P energy: -9.279 tors. eta vs tors. theta energy: -12.496 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: 305 Temperature: 1.200000 Total energy: -136.241488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.241488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.301768 (E_RNA) where: Base-Base interactions energy: -72.876 where: short stacking energy: -41.925 Base-Backbone interact. energy: -0.510 local terms energy: -62.915543 where: bonds (distance) C4'-P energy: -14.424 bonds (distance) P-C4' energy: -13.481 flat angles C4'-P-C4' energy: -16.013 flat angles P-C4'-P energy: -8.757 tors. eta vs tors. theta energy: -10.240 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: 6 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -133.308200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.308200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.308200 (E_RNA) where: Base-Base interactions energy: -80.789 where: short stacking energy: -40.094 Base-Backbone interact. energy: -0.008 local terms energy: -52.511077 where: bonds (distance) C4'-P energy: -13.878 bonds (distance) P-C4' energy: -11.794 flat angles C4'-P-C4' energy: -12.491 flat angles P-C4'-P energy: -9.544 tors. eta vs tors. theta energy: -4.804 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: 9, replica: 9 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -136.679408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.679408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.806981 (E_RNA) where: Base-Base interactions energy: -73.212 where: short stacking energy: -36.684 Base-Backbone interact. energy: -0.095 local terms energy: -63.499899 where: bonds (distance) C4'-P energy: -16.851 bonds (distance) P-C4' energy: -17.005 flat angles C4'-P-C4' energy: -12.346 flat angles P-C4'-P energy: -9.240 tors. eta vs tors. theta energy: -8.057 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: 5 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -142.161006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.161006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.161006 (E_RNA) where: Base-Base interactions energy: -94.353 where: short stacking energy: -38.675 Base-Backbone interact. energy: 1.576 local terms energy: -49.384055 where: bonds (distance) C4'-P energy: -9.146 bonds (distance) P-C4' energy: -12.481 flat angles C4'-P-C4' energy: -11.595 flat angles P-C4'-P energy: -6.953 tors. eta vs tors. theta energy: -9.210 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: 1, replica: 8 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -234.752840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.752840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.137700 (E_RNA) where: Base-Base interactions energy: -164.631 where: short stacking energy: -70.628 Base-Backbone interact. energy: -0.338 local terms energy: -71.168640 where: bonds (distance) C4'-P energy: -15.463 bonds (distance) P-C4' energy: -13.909 flat angles C4'-P-C4' energy: -12.160 flat angles P-C4'-P energy: -9.967 tors. eta vs tors. theta energy: -19.669 Dist. restrs. and SS energy: 1.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -219.918667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.918667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.441187 (E_RNA) where: Base-Base interactions energy: -146.408 where: short stacking energy: -54.745 Base-Backbone interact. energy: -0.267 local terms energy: -74.765575 where: bonds (distance) C4'-P energy: -14.378 bonds (distance) P-C4' energy: -16.773 flat angles C4'-P-C4' energy: -19.108 flat angles P-C4'-P energy: -7.924 tors. eta vs tors. theta energy: -16.582 Dist. restrs. and SS energy: 1.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -206.135880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.135880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.420725 (E_RNA) where: Base-Base interactions energy: -139.404 where: short stacking energy: -51.364 Base-Backbone interact. energy: 1.393 local terms energy: -69.410092 where: bonds (distance) C4'-P energy: -15.439 bonds (distance) P-C4' energy: -16.924 flat angles C4'-P-C4' energy: -14.868 flat angles P-C4'-P energy: -11.194 tors. eta vs tors. theta energy: -10.985 Dist. restrs. and SS energy: 1.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -180.511195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.511195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.595449 (E_RNA) where: Base-Base interactions energy: -115.020 where: short stacking energy: -54.829 Base-Backbone interact. energy: -0.887 local terms energy: -64.687916 where: bonds (distance) C4'-P energy: -14.988 bonds (distance) P-C4' energy: -11.590 flat angles C4'-P-C4' energy: -19.152 flat angles P-C4'-P energy: -6.914 tors. eta vs tors. theta energy: -12.045 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: 4 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -161.811337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.811337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.844005 (E_RNA) where: Base-Base interactions energy: -96.034 where: short stacking energy: -49.762 Base-Backbone interact. energy: -0.244 local terms energy: -65.566230 where: bonds (distance) C4'-P energy: -14.982 bonds (distance) P-C4' energy: -14.427 flat angles C4'-P-C4' energy: -14.657 flat angles P-C4'-P energy: -7.919 tors. eta vs tors. theta energy: -13.582 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -138.135797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.135797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.398128 (E_RNA) where: Base-Base interactions energy: -83.254 where: short stacking energy: -41.016 Base-Backbone interact. energy: -0.881 local terms energy: -54.263385 where: bonds (distance) C4'-P energy: -14.383 bonds (distance) P-C4' energy: -11.186 flat angles C4'-P-C4' energy: -9.789 flat angles P-C4'-P energy: -10.704 tors. eta vs tors. theta energy: -8.201 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: 7, replica: 6 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -158.013435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.013435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.172825 (E_RNA) where: Base-Base interactions energy: -93.470 where: short stacking energy: -52.464 Base-Backbone interact. energy: -0.031 local terms energy: -64.672343 where: bonds (distance) C4'-P energy: -14.400 bonds (distance) P-C4' energy: -14.836 flat angles C4'-P-C4' energy: -12.886 flat angles P-C4'-P energy: -9.167 tors. eta vs tors. theta energy: -13.383 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: 8, replica: 1 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -127.403957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.403957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.403957 (E_RNA) where: Base-Base interactions energy: -73.713 where: short stacking energy: -36.281 Base-Backbone interact. energy: -0.337 local terms energy: -53.353070 where: bonds (distance) C4'-P energy: -11.000 bonds (distance) P-C4' energy: -13.216 flat angles C4'-P-C4' energy: -11.925 flat angles P-C4'-P energy: -7.317 tors. eta vs tors. theta energy: -9.895 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: 9, replica: 5 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -134.226239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.226239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.761544 (E_RNA) where: Base-Base interactions energy: -85.989 where: short stacking energy: -42.572 Base-Backbone interact. energy: -0.072 local terms energy: -49.701234 where: bonds (distance) C4'-P energy: -9.572 bonds (distance) P-C4' energy: -8.575 flat angles C4'-P-C4' energy: -13.162 flat angles P-C4'-P energy: -8.835 tors. eta vs tors. theta energy: -9.558 Dist. restrs. and SS energy: 1.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -132.687689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.687689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.001986 (E_RNA) where: Base-Base interactions energy: -75.222 where: short stacking energy: -33.927 Base-Backbone interact. energy: -0.133 local terms energy: -57.647366 where: bonds (distance) C4'-P energy: -13.579 bonds (distance) P-C4' energy: -15.024 flat angles C4'-P-C4' energy: -9.354 flat angles P-C4'-P energy: -11.952 tors. eta vs tors. theta energy: -7.739 Dist. restrs. and SS energy: 0.314 (S_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: 307 Temperature: 0.900000 Total energy: -235.577283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.577283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.559358 (E_RNA) where: Base-Base interactions energy: -159.336 where: short stacking energy: -63.525 Base-Backbone interact. energy: -0.023 local terms energy: -78.200052 where: bonds (distance) C4'-P energy: -16.502 bonds (distance) P-C4' energy: -18.551 flat angles C4'-P-C4' energy: -17.528 flat angles P-C4'-P energy: -7.945 tors. eta vs tors. theta energy: -17.674 Dist. restrs. and SS energy: 1.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -223.304538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.304538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.762347 (E_RNA) where: Base-Base interactions energy: -159.234 where: short stacking energy: -70.745 Base-Backbone interact. energy: 1.331 local terms energy: -66.859975 where: bonds (distance) C4'-P energy: -11.982 bonds (distance) P-C4' energy: -17.681 flat angles C4'-P-C4' energy: -11.993 flat angles P-C4'-P energy: -7.998 tors. eta vs tors. theta energy: -17.205 Dist. restrs. and SS energy: 1.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -206.865275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.865275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.435676 (E_RNA) where: Base-Base interactions energy: -138.334 where: short stacking energy: -48.576 Base-Backbone interact. energy: -0.657 local terms energy: -69.444435 where: bonds (distance) C4'-P energy: -13.158 bonds (distance) P-C4' energy: -16.438 flat angles C4'-P-C4' energy: -17.607 flat angles P-C4'-P energy: -9.821 tors. eta vs tors. theta energy: -12.420 Dist. restrs. and SS energy: 1.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -169.542303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.542303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.552220 (E_RNA) where: Base-Base interactions energy: -105.548 where: short stacking energy: -44.096 Base-Backbone interact. energy: -0.198 local terms energy: -63.805819 where: bonds (distance) C4'-P energy: -14.495 bonds (distance) P-C4' energy: -16.595 flat angles C4'-P-C4' energy: -10.512 flat angles P-C4'-P energy: -11.955 tors. eta vs tors. theta energy: -10.249 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -160.551900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.551900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.555191 (E_RNA) where: Base-Base interactions energy: -105.378 where: short stacking energy: -53.164 Base-Backbone interact. energy: 0.033 local terms energy: -55.209724 where: bonds (distance) C4'-P energy: -14.860 bonds (distance) P-C4' energy: -11.067 flat angles C4'-P-C4' energy: -9.683 flat angles P-C4'-P energy: -5.727 tors. eta vs tors. theta energy: -13.872 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: 307 Temperature: 1.150000 Total energy: -142.235496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.235496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.360820 (E_RNA) where: Base-Base interactions energy: -80.132 where: short stacking energy: -39.934 Base-Backbone interact. energy: -0.055 local terms energy: -62.173438 where: bonds (distance) C4'-P energy: -17.426 bonds (distance) P-C4' energy: -16.005 flat angles C4'-P-C4' energy: -12.522 flat angles P-C4'-P energy: -7.129 tors. eta vs tors. theta energy: -9.092 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: 7, replica: 6 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -142.677628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.677628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.677628 (E_RNA) where: Base-Base interactions energy: -86.154 where: short stacking energy: -31.575 Base-Backbone interact. energy: -0.095 local terms energy: -56.429223 where: bonds (distance) C4'-P energy: -14.747 bonds (distance) P-C4' energy: -13.617 flat angles C4'-P-C4' energy: -12.577 flat angles P-C4'-P energy: -8.341 tors. eta vs tors. theta energy: -7.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -147.293713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.293713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.340434 (E_RNA) where: Base-Base interactions energy: -83.096 where: short stacking energy: -42.414 Base-Backbone interact. energy: -0.124 local terms energy: -64.120017 where: bonds (distance) C4'-P energy: -16.159 bonds (distance) P-C4' energy: -16.480 flat angles C4'-P-C4' energy: -9.627 flat angles P-C4'-P energy: -14.529 tors. eta vs tors. theta energy: -7.324 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: 1 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -129.023226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.023226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.044768 (E_RNA) where: Base-Base interactions energy: -79.857 where: short stacking energy: -34.281 Base-Backbone interact. energy: 0.022 local terms energy: -49.209692 where: bonds (distance) C4'-P energy: -11.361 bonds (distance) P-C4' energy: -15.479 flat angles C4'-P-C4' energy: -7.093 flat angles P-C4'-P energy: -10.234 tors. eta vs tors. theta energy: -5.042 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: 9 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -149.163014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.163014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.223492 (E_RNA) where: Base-Base interactions energy: -91.109 where: short stacking energy: -48.946 Base-Backbone interact. energy: 0.385 local terms energy: -58.498714 where: bonds (distance) C4'-P energy: -12.126 bonds (distance) P-C4' energy: -13.153 flat angles C4'-P-C4' energy: -14.689 flat angles P-C4'-P energy: -7.967 tors. eta vs tors. theta energy: -10.563 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: 8 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -242.482698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.482698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.343662 (E_RNA) where: Base-Base interactions energy: -174.582 where: short stacking energy: -60.345 Base-Backbone interact. energy: -0.193 local terms energy: -69.568673 where: bonds (distance) C4'-P energy: -13.809 bonds (distance) P-C4' energy: -16.211 flat angles C4'-P-C4' energy: -17.671 flat angles P-C4'-P energy: -8.158 tors. eta vs tors. theta energy: -13.720 Dist. restrs. and SS energy: 1.861 (S_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: 308 Temperature: 0.950000 Total energy: -216.644611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.644611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.044442 (E_RNA) where: Base-Base interactions energy: -152.707 where: short stacking energy: -61.847 Base-Backbone interact. energy: -0.552 local terms energy: -64.784887 where: bonds (distance) C4'-P energy: -16.594 bonds (distance) P-C4' energy: -16.790 flat angles C4'-P-C4' energy: -13.153 flat angles P-C4'-P energy: -5.664 tors. eta vs tors. theta energy: -12.584 Dist. restrs. and SS energy: 1.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -216.105377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.105377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.638829 (E_RNA) where: Base-Base interactions energy: -152.431 where: short stacking energy: -58.882 Base-Backbone interact. energy: -0.028 local terms energy: -65.180170 where: bonds (distance) C4'-P energy: -17.357 bonds (distance) P-C4' energy: -16.787 flat angles C4'-P-C4' energy: -12.424 flat angles P-C4'-P energy: -8.808 tors. eta vs tors. theta energy: -9.804 Dist. restrs. and SS energy: 1.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -164.377738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.377738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.377738 (E_RNA) where: Base-Base interactions energy: -94.030 where: short stacking energy: -54.907 Base-Backbone interact. energy: -0.156 local terms energy: -70.191183 where: bonds (distance) C4'-P energy: -15.116 bonds (distance) P-C4' energy: -16.684 flat angles C4'-P-C4' energy: -15.796 flat angles P-C4'-P energy: -7.775 tors. eta vs tors. theta energy: -14.820 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: 5, replica: 2 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -146.300698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.300698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.300698 (E_RNA) where: Base-Base interactions energy: -78.637 where: short stacking energy: -45.125 Base-Backbone interact. energy: -0.078 local terms energy: -67.586596 where: bonds (distance) C4'-P energy: -13.274 bonds (distance) P-C4' energy: -15.074 flat angles C4'-P-C4' energy: -16.888 flat angles P-C4'-P energy: -11.364 tors. eta vs tors. theta energy: -10.987 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: 6, replica: 7 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -154.788094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.788094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.800027 (E_RNA) where: Base-Base interactions energy: -98.014 where: short stacking energy: -38.552 Base-Backbone interact. energy: -0.237 local terms energy: -56.548413 where: bonds (distance) C4'-P energy: -13.096 bonds (distance) P-C4' energy: -13.328 flat angles C4'-P-C4' energy: -13.506 flat angles P-C4'-P energy: -9.626 tors. eta vs tors. theta energy: -6.993 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: 5 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -150.711050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.711050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.859091 (E_RNA) where: Base-Base interactions energy: -95.947 where: short stacking energy: -45.005 Base-Backbone interact. energy: -0.065 local terms energy: -54.847615 where: bonds (distance) C4'-P energy: -10.523 bonds (distance) P-C4' energy: -17.997 flat angles C4'-P-C4' energy: -12.097 flat angles P-C4'-P energy: -5.536 tors. eta vs tors. theta energy: -8.695 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: 8, replica: 6 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -135.366462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.366462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.370616 (E_RNA) where: Base-Base interactions energy: -75.587 where: short stacking energy: -37.934 Base-Backbone interact. energy: -0.032 local terms energy: -59.752296 where: bonds (distance) C4'-P energy: -11.406 bonds (distance) P-C4' energy: -19.814 flat angles C4'-P-C4' energy: -15.465 flat angles P-C4'-P energy: -9.496 tors. eta vs tors. theta energy: -3.572 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -135.999608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.999608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.688260 (E_RNA) where: Base-Base interactions energy: -87.923 where: short stacking energy: -43.004 Base-Backbone interact. energy: -0.046 local terms energy: -48.719054 where: bonds (distance) C4'-P energy: -8.787 bonds (distance) P-C4' energy: -12.152 flat angles C4'-P-C4' energy: -14.595 flat angles P-C4'-P energy: -5.804 tors. eta vs tors. theta energy: -7.381 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -136.422067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.422067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.463622 (E_RNA) where: Base-Base interactions energy: -83.480 where: short stacking energy: -33.484 Base-Backbone interact. energy: -0.058 local terms energy: -52.925785 where: bonds (distance) C4'-P energy: -13.655 bonds (distance) P-C4' energy: -15.754 flat angles C4'-P-C4' energy: -6.759 flat angles P-C4'-P energy: -8.453 tors. eta vs tors. theta energy: -8.304 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: 8 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -230.010602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.010602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.806404 (E_RNA) where: Base-Base interactions energy: -160.416 where: short stacking energy: -64.905 Base-Backbone interact. energy: -0.189 local terms energy: -71.201370 where: bonds (distance) C4'-P energy: -13.902 bonds (distance) P-C4' energy: -16.558 flat angles C4'-P-C4' energy: -15.728 flat angles P-C4'-P energy: -8.413 tors. eta vs tors. theta energy: -16.600 Dist. restrs. and SS energy: 1.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -221.522152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.522152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.698381 (E_RNA) where: Base-Base interactions energy: -145.711 where: short stacking energy: -55.037 Base-Backbone interact. energy: -1.026 local terms energy: -76.960916 where: bonds (distance) C4'-P energy: -16.113 bonds (distance) P-C4' energy: -18.098 flat angles C4'-P-C4' energy: -17.473 flat angles P-C4'-P energy: -10.966 tors. eta vs tors. theta energy: -14.311 Dist. restrs. and SS energy: 2.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -206.308632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.308632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.095278 (E_RNA) where: Base-Base interactions energy: -139.841 where: short stacking energy: -59.532 Base-Backbone interact. energy: 1.244 local terms energy: -69.498150 where: bonds (distance) C4'-P energy: -17.305 bonds (distance) P-C4' energy: -14.470 flat angles C4'-P-C4' energy: -13.142 flat angles P-C4'-P energy: -10.239 tors. eta vs tors. theta energy: -14.342 Dist. restrs. and SS energy: 1.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -186.149114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.149114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.541204 (E_RNA) where: Base-Base interactions energy: -126.715 where: short stacking energy: -60.597 Base-Backbone interact. energy: -0.751 local terms energy: -59.075397 where: bonds (distance) C4'-P energy: -12.898 bonds (distance) P-C4' energy: -16.047 flat angles C4'-P-C4' energy: -13.032 flat angles P-C4'-P energy: -6.348 tors. eta vs tors. theta energy: -10.750 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -148.626003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.626003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.485961 (E_RNA) where: Base-Base interactions energy: -86.067 where: short stacking energy: -47.248 Base-Backbone interact. energy: -0.150 local terms energy: -64.268863 where: bonds (distance) C4'-P energy: -15.393 bonds (distance) P-C4' energy: -12.958 flat angles C4'-P-C4' energy: -13.575 flat angles P-C4'-P energy: -11.605 tors. eta vs tors. theta energy: -10.737 Dist. restrs. and SS energy: 1.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -157.671597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.671597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.671597 (E_RNA) where: Base-Base interactions energy: -85.319 where: short stacking energy: -44.447 Base-Backbone interact. energy: -0.168 local terms energy: -72.185391 where: bonds (distance) C4'-P energy: -15.923 bonds (distance) P-C4' energy: -16.520 flat angles C4'-P-C4' energy: -13.200 flat angles P-C4'-P energy: -11.679 tors. eta vs tors. theta energy: -14.863 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: 7, replica: 7 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -151.644141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.644141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.666194 (E_RNA) where: Base-Base interactions energy: -87.764 where: short stacking energy: -32.488 Base-Backbone interact. energy: -0.225 local terms energy: -63.676771 where: bonds (distance) C4'-P energy: -15.422 bonds (distance) P-C4' energy: -18.232 flat angles C4'-P-C4' energy: -10.493 flat angles P-C4'-P energy: -11.030 tors. eta vs tors. theta energy: -8.500 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -131.663384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.663384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.824348 (E_RNA) where: Base-Base interactions energy: -75.593 where: short stacking energy: -31.673 Base-Backbone interact. energy: -1.821 local terms energy: -54.410043 where: bonds (distance) C4'-P energy: -11.281 bonds (distance) P-C4' energy: -15.287 flat angles C4'-P-C4' energy: -11.906 flat angles P-C4'-P energy: -9.184 tors. eta vs tors. theta energy: -6.752 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -110.286962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.286962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.333863 (E_RNA) where: Base-Base interactions energy: -65.841 where: short stacking energy: -23.557 Base-Backbone interact. energy: 0.462 local terms energy: -44.954032 where: bonds (distance) C4'-P energy: -12.269 bonds (distance) P-C4' energy: -14.408 flat angles C4'-P-C4' energy: -12.675 flat angles P-C4'-P energy: -7.163 tors. eta vs tors. theta energy: 1.561 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: 309 Temperature: 1.350000 Total energy: -143.355245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.355245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.432464 (E_RNA) where: Base-Base interactions energy: -82.236 where: short stacking energy: -37.813 Base-Backbone interact. energy: -0.158 local terms energy: -61.037969 where: bonds (distance) C4'-P energy: -12.107 bonds (distance) P-C4' energy: -12.756 flat angles C4'-P-C4' energy: -13.963 flat angles P-C4'-P energy: -12.115 tors. eta vs tors. theta energy: -10.098 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: 3 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -221.279096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.279096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.818186 (E_RNA) where: Base-Base interactions energy: -156.424 where: short stacking energy: -65.326 Base-Backbone interact. energy: -0.213 local terms energy: -66.181480 where: bonds (distance) C4'-P energy: -14.586 bonds (distance) P-C4' energy: -11.561 flat angles C4'-P-C4' energy: -15.447 flat angles P-C4'-P energy: -8.141 tors. eta vs tors. theta energy: -16.446 Dist. restrs. and SS energy: 1.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -222.221221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.221221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.308667 (E_RNA) where: Base-Base interactions energy: -154.446 where: short stacking energy: -65.550 Base-Backbone interact. energy: 2.835 local terms energy: -71.697520 where: bonds (distance) C4'-P energy: -14.984 bonds (distance) P-C4' energy: -15.536 flat angles C4'-P-C4' energy: -15.445 flat angles P-C4'-P energy: -8.249 tors. eta vs tors. theta energy: -17.484 Dist. restrs. and SS energy: 1.087 (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: 310 Temperature: 1.000000 Total energy: -212.513522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.513522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.308854 (E_RNA) where: Base-Base interactions energy: -145.227 where: short stacking energy: -58.090 Base-Backbone interact. energy: -1.268 local terms energy: -67.813403 where: bonds (distance) C4'-P energy: -12.665 bonds (distance) P-C4' energy: -17.414 flat angles C4'-P-C4' energy: -16.039 flat angles P-C4'-P energy: -8.679 tors. eta vs tors. theta energy: -13.016 Dist. restrs. and SS energy: 1.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -183.799969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.799969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.799969 (E_RNA) where: Base-Base interactions energy: -112.266 where: short stacking energy: -50.557 Base-Backbone interact. energy: -0.828 local terms energy: -70.706372 where: bonds (distance) C4'-P energy: -14.291 bonds (distance) P-C4' energy: -19.367 flat angles C4'-P-C4' energy: -18.376 flat angles P-C4'-P energy: -8.035 tors. eta vs tors. theta energy: -10.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -160.515324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.515324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.002985 (E_RNA) where: Base-Base interactions energy: -102.359 where: short stacking energy: -34.460 Base-Backbone interact. energy: 1.092 local terms energy: -59.735817 where: bonds (distance) C4'-P energy: -15.864 bonds (distance) P-C4' energy: -15.550 flat angles C4'-P-C4' energy: -15.453 flat angles P-C4'-P energy: -8.501 tors. eta vs tors. theta energy: -4.369 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -145.792876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.792876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.862478 (E_RNA) where: Base-Base interactions energy: -80.583 where: short stacking energy: -44.777 Base-Backbone interact. energy: -0.077 local terms energy: -65.202678 where: bonds (distance) C4'-P energy: -16.362 bonds (distance) P-C4' energy: -13.839 flat angles C4'-P-C4' energy: -14.344 flat angles P-C4'-P energy: -11.194 tors. eta vs tors. theta energy: -9.464 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: 9 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -148.660613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.660613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.800601 (E_RNA) where: Base-Base interactions energy: -88.768 where: short stacking energy: -45.739 Base-Backbone interact. energy: 0.635 local terms energy: -60.667788 where: bonds (distance) C4'-P energy: -11.146 bonds (distance) P-C4' energy: -16.301 flat angles C4'-P-C4' energy: -15.040 flat angles P-C4'-P energy: -7.287 tors. eta vs tors. theta energy: -10.894 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -137.258813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.258813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.258813 (E_RNA) where: Base-Base interactions energy: -86.083 where: short stacking energy: -39.319 Base-Backbone interact. energy: -0.236 local terms energy: -50.939897 where: bonds (distance) C4'-P energy: -8.308 bonds (distance) P-C4' energy: -13.766 flat angles C4'-P-C4' energy: -13.362 flat angles P-C4'-P energy: -10.861 tors. eta vs tors. theta energy: -4.643 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: 9, replica: 1 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -128.015529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.015529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.015529 (E_RNA) where: Base-Base interactions energy: -76.029 where: short stacking energy: -36.293 Base-Backbone interact. energy: -0.023 local terms energy: -51.963547 where: bonds (distance) C4'-P energy: -12.085 bonds (distance) P-C4' energy: -15.324 flat angles C4'-P-C4' energy: -10.086 flat angles P-C4'-P energy: -7.455 tors. eta vs tors. theta energy: -7.013 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: 310 Temperature: 1.350000 Total energy: -116.377629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.377629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.417929 (E_RNA) where: Base-Base interactions energy: -58.023 where: short stacking energy: -28.119 Base-Backbone interact. energy: -0.029 local terms energy: -58.366153 where: bonds (distance) C4'-P energy: -14.171 bonds (distance) P-C4' energy: -18.219 flat angles C4'-P-C4' energy: -10.834 flat angles P-C4'-P energy: -12.809 tors. eta vs tors. theta energy: -2.333 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: 3 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -231.256598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.256598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.423956 (E_RNA) where: Base-Base interactions energy: -158.087 where: short stacking energy: -60.658 Base-Backbone interact. energy: 1.290 local terms energy: -75.627083 where: bonds (distance) C4'-P energy: -16.337 bonds (distance) P-C4' energy: -14.563 flat angles C4'-P-C4' energy: -16.998 flat angles P-C4'-P energy: -13.159 tors. eta vs tors. theta energy: -14.570 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -230.381473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.381473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.883133 (E_RNA) where: Base-Base interactions energy: -162.084 where: short stacking energy: -68.709 Base-Backbone interact. energy: -0.407 local terms energy: -69.391278 where: bonds (distance) C4'-P energy: -13.825 bonds (distance) P-C4' energy: -16.199 flat angles C4'-P-C4' energy: -14.289 flat angles P-C4'-P energy: -8.305 tors. eta vs tors. theta energy: -16.772 Dist. restrs. and SS energy: 1.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -221.150376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.150376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.851007 (E_RNA) where: Base-Base interactions energy: -150.243 where: short stacking energy: -63.700 Base-Backbone interact. energy: -0.045 local terms energy: -72.562511 where: bonds (distance) C4'-P energy: -15.207 bonds (distance) P-C4' energy: -16.576 flat angles C4'-P-C4' energy: -15.918 flat angles P-C4'-P energy: -11.070 tors. eta vs tors. theta energy: -13.791 Dist. restrs. and SS energy: 1.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -190.472481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.472481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.472481 (E_RNA) where: Base-Base interactions energy: -118.772 where: short stacking energy: -57.949 Base-Backbone interact. energy: -0.861 local terms energy: -70.839299 where: bonds (distance) C4'-P energy: -15.025 bonds (distance) P-C4' energy: -18.584 flat angles C4'-P-C4' energy: -13.047 flat angles P-C4'-P energy: -12.203 tors. eta vs tors. theta energy: -11.981 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: 5, replica: 5 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -182.125249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.125249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.125249 (E_RNA) where: Base-Base interactions energy: -117.829 where: short stacking energy: -49.736 Base-Backbone interact. energy: -0.633 local terms energy: -63.662454 where: bonds (distance) C4'-P energy: -17.352 bonds (distance) P-C4' energy: -12.983 flat angles C4'-P-C4' energy: -9.003 flat angles P-C4'-P energy: -11.876 tors. eta vs tors. theta energy: -12.449 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: 6, replica: 9 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -142.537825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.537825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.627277 (E_RNA) where: Base-Base interactions energy: -85.044 where: short stacking energy: -40.351 Base-Backbone interact. energy: 0.571 local terms energy: -58.153668 where: bonds (distance) C4'-P energy: -15.881 bonds (distance) P-C4' energy: -15.930 flat angles C4'-P-C4' energy: -16.296 flat angles P-C4'-P energy: -7.474 tors. eta vs tors. theta energy: -2.573 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: 4 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -154.125565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.125565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.149739 (E_RNA) where: Base-Base interactions energy: -89.884 where: short stacking energy: -42.577 Base-Backbone interact. energy: -0.214 local terms energy: -64.052004 where: bonds (distance) C4'-P energy: -9.871 bonds (distance) P-C4' energy: -16.374 flat angles C4'-P-C4' energy: -15.535 flat angles P-C4'-P energy: -10.306 tors. eta vs tors. theta energy: -11.966 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: 7 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -149.691248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.691248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.845127 (E_RNA) where: Base-Base interactions energy: -100.174 where: short stacking energy: -44.702 Base-Backbone interact. energy: 1.355 local terms energy: -51.026325 where: bonds (distance) C4'-P energy: -14.888 bonds (distance) P-C4' energy: -10.912 flat angles C4'-P-C4' energy: -11.449 flat angles P-C4'-P energy: -5.894 tors. eta vs tors. theta energy: -7.883 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: 9, replica: 1 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -139.760294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.760294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.785046 (E_RNA) where: Base-Base interactions energy: -87.790 where: short stacking energy: -50.131 Base-Backbone interact. energy: -0.191 local terms energy: -51.804266 where: bonds (distance) C4'-P energy: -13.070 bonds (distance) P-C4' energy: -12.195 flat angles C4'-P-C4' energy: -11.203 flat angles P-C4'-P energy: -7.809 tors. eta vs tors. theta energy: -7.528 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: 6 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -127.814715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.814715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.921391 (E_RNA) where: Base-Base interactions energy: -77.928 where: short stacking energy: -37.755 Base-Backbone interact. energy: -0.082 local terms energy: -49.911235 where: bonds (distance) C4'-P energy: -12.631 bonds (distance) P-C4' energy: -14.308 flat angles C4'-P-C4' energy: -9.784 flat angles P-C4'-P energy: -7.154 tors. eta vs tors. theta energy: -6.034 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: 8 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -237.267082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.267082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.764105 (E_RNA) where: Base-Base interactions energy: -160.083 where: short stacking energy: -68.653 Base-Backbone interact. energy: -0.239 local terms energy: -78.442109 where: bonds (distance) C4'-P energy: -16.034 bonds (distance) P-C4' energy: -16.146 flat angles C4'-P-C4' energy: -17.689 flat angles P-C4'-P energy: -11.832 tors. eta vs tors. theta energy: -16.741 Dist. restrs. and SS energy: 1.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -223.027944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.027944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.522834 (E_RNA) where: Base-Base interactions energy: -155.364 where: short stacking energy: -60.620 Base-Backbone interact. energy: -0.302 local terms energy: -68.856740 where: bonds (distance) C4'-P energy: -15.475 bonds (distance) P-C4' energy: -11.891 flat angles C4'-P-C4' energy: -16.329 flat angles P-C4'-P energy: -9.340 tors. eta vs tors. theta energy: -15.821 Dist. restrs. and SS energy: 1.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -214.433546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.433546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.754836 (E_RNA) where: Base-Base interactions energy: -150.423 where: short stacking energy: -69.399 Base-Backbone interact. energy: 0.947 local terms energy: -66.279042 where: bonds (distance) C4'-P energy: -8.135 bonds (distance) P-C4' energy: -16.295 flat angles C4'-P-C4' energy: -17.342 flat angles P-C4'-P energy: -9.978 tors. eta vs tors. theta energy: -14.529 Dist. restrs. and SS energy: 1.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -167.316432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.316432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.355440 (E_RNA) where: Base-Base interactions energy: -103.912 where: short stacking energy: -57.127 Base-Backbone interact. energy: -0.272 local terms energy: -63.171972 where: bonds (distance) C4'-P energy: -12.391 bonds (distance) P-C4' energy: -14.388 flat angles C4'-P-C4' energy: -9.459 flat angles P-C4'-P energy: -10.351 tors. eta vs tors. theta energy: -16.583 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: 5 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -201.584125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.584125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.600186 (E_RNA) where: Base-Base interactions energy: -131.886 where: short stacking energy: -51.191 Base-Backbone interact. energy: -1.430 local terms energy: -68.284391 where: bonds (distance) C4'-P energy: -12.786 bonds (distance) P-C4' energy: -15.547 flat angles C4'-P-C4' energy: -16.450 flat angles P-C4'-P energy: -10.809 tors. eta vs tors. theta energy: -12.692 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -169.084849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.084849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.155397 (E_RNA) where: Base-Base interactions energy: -108.513 where: short stacking energy: -46.349 Base-Backbone interact. energy: -0.660 local terms energy: -59.982460 where: bonds (distance) C4'-P energy: -17.083 bonds (distance) P-C4' energy: -13.659 flat angles C4'-P-C4' energy: -16.322 flat angles P-C4'-P energy: -6.887 tors. eta vs tors. theta energy: -6.031 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: 7 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -137.036811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.036811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.036811 (E_RNA) where: Base-Base interactions energy: -82.209 where: short stacking energy: -41.457 Base-Backbone interact. energy: -0.408 local terms energy: -54.420224 where: bonds (distance) C4'-P energy: -10.926 bonds (distance) P-C4' energy: -12.525 flat angles C4'-P-C4' energy: -14.971 flat angles P-C4'-P energy: -6.618 tors. eta vs tors. theta energy: -9.379 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: 8, replica: 4 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -141.279356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.279356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.279356 (E_RNA) where: Base-Base interactions energy: -84.545 where: short stacking energy: -40.435 Base-Backbone interact. energy: -0.357 local terms energy: -56.377542 where: bonds (distance) C4'-P energy: -14.017 bonds (distance) P-C4' energy: -9.398 flat angles C4'-P-C4' energy: -12.158 flat angles P-C4'-P energy: -13.131 tors. eta vs tors. theta energy: -7.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -113.940116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.940116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.982423 (E_RNA) where: Base-Base interactions energy: -62.467 where: short stacking energy: -32.721 Base-Backbone interact. energy: -0.350 local terms energy: -51.165435 where: bonds (distance) C4'-P energy: -10.425 bonds (distance) P-C4' energy: -17.276 flat angles C4'-P-C4' energy: -12.874 flat angles P-C4'-P energy: -8.703 tors. eta vs tors. theta energy: -1.887 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -129.817558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.817558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.694597 (E_RNA) where: Base-Base interactions energy: -81.112 where: short stacking energy: -37.390 Base-Backbone interact. energy: -0.025 local terms energy: -49.557224 where: bonds (distance) C4'-P energy: -10.889 bonds (distance) P-C4' energy: -12.722 flat angles C4'-P-C4' energy: -14.484 flat angles P-C4'-P energy: -6.244 tors. eta vs tors. theta energy: -5.218 Dist. restrs. and SS energy: 0.877 (S_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: 313 Temperature: 0.900000 Total energy: -236.854092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.854092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.411629 (E_RNA) where: Base-Base interactions energy: -162.077 where: short stacking energy: -61.305 Base-Backbone interact. energy: -0.326 local terms energy: -76.008507 where: bonds (distance) C4'-P energy: -14.968 bonds (distance) P-C4' energy: -17.900 flat angles C4'-P-C4' energy: -18.429 flat angles P-C4'-P energy: -8.147 tors. eta vs tors. theta energy: -16.565 Dist. restrs. and SS energy: 1.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -223.737371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.737371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.603912 (E_RNA) where: Base-Base interactions energy: -157.023 where: short stacking energy: -65.321 Base-Backbone interact. energy: 1.319 local terms energy: -69.900066 where: bonds (distance) C4'-P energy: -17.102 bonds (distance) P-C4' energy: -12.958 flat angles C4'-P-C4' energy: -14.599 flat angles P-C4'-P energy: -8.931 tors. eta vs tors. theta energy: -16.309 Dist. restrs. and SS energy: 1.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -226.827848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.827848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.499973 (E_RNA) where: Base-Base interactions energy: -148.066 where: short stacking energy: -58.460 Base-Backbone interact. energy: -0.163 local terms energy: -80.271366 where: bonds (distance) C4'-P energy: -16.022 bonds (distance) P-C4' energy: -17.846 flat angles C4'-P-C4' energy: -15.819 flat angles P-C4'-P energy: -10.814 tors. eta vs tors. theta energy: -19.770 Dist. restrs. and SS energy: 1.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -191.627410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.627410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.106814 (E_RNA) where: Base-Base interactions energy: -130.821 where: short stacking energy: -47.708 Base-Backbone interact. energy: -0.319 local terms energy: -60.966562 where: bonds (distance) C4'-P energy: -15.269 bonds (distance) P-C4' energy: -18.336 flat angles C4'-P-C4' energy: -16.493 flat angles P-C4'-P energy: -3.686 tors. eta vs tors. theta energy: -7.181 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -158.714966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.714966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.794440 (E_RNA) where: Base-Base interactions energy: -95.345 where: short stacking energy: -55.796 Base-Backbone interact. energy: -0.396 local terms energy: -63.052632 where: bonds (distance) C4'-P energy: -13.526 bonds (distance) P-C4' energy: -12.909 flat angles C4'-P-C4' energy: -13.453 flat angles P-C4'-P energy: -9.532 tors. eta vs tors. theta energy: -13.633 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: 7 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -165.664750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.664750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.076372 (E_RNA) where: Base-Base interactions energy: -104.302 where: short stacking energy: -36.558 Base-Backbone interact. energy: -0.155 local terms energy: -61.619891 where: bonds (distance) C4'-P energy: -12.943 bonds (distance) P-C4' energy: -17.481 flat angles C4'-P-C4' energy: -14.237 flat angles P-C4'-P energy: -8.821 tors. eta vs tors. theta energy: -8.138 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -140.997305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.997305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.142922 (E_RNA) where: Base-Base interactions energy: -83.395 where: short stacking energy: -37.535 Base-Backbone interact. energy: 0.074 local terms energy: -57.821860 where: bonds (distance) C4'-P energy: -12.604 bonds (distance) P-C4' energy: -16.476 flat angles C4'-P-C4' energy: -9.876 flat angles P-C4'-P energy: -10.252 tors. eta vs tors. theta energy: -8.614 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -115.768962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.768962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.879866 (E_RNA) where: Base-Base interactions energy: -62.111 where: short stacking energy: -33.371 Base-Backbone interact. energy: -0.329 local terms energy: -53.439181 where: bonds (distance) C4'-P energy: -13.688 bonds (distance) P-C4' energy: -15.617 flat angles C4'-P-C4' energy: -12.563 flat angles P-C4'-P energy: -5.116 tors. eta vs tors. theta energy: -6.455 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: 4 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -141.176891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.176891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.229697 (E_RNA) where: Base-Base interactions energy: -86.657 where: short stacking energy: -44.324 Base-Backbone interact. energy: 0.383 local terms energy: -54.955754 where: bonds (distance) C4'-P energy: -9.169 bonds (distance) P-C4' energy: -15.078 flat angles C4'-P-C4' energy: -11.145 flat angles P-C4'-P energy: -10.716 tors. eta vs tors. theta energy: -8.848 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -133.308582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.308582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.403030 (E_RNA) where: Base-Base interactions energy: -82.535 where: short stacking energy: -38.962 Base-Backbone interact. energy: -0.586 local terms energy: -51.282014 where: bonds (distance) C4'-P energy: -14.248 bonds (distance) P-C4' energy: -12.890 flat angles C4'-P-C4' energy: -10.258 flat angles P-C4'-P energy: -6.228 tors. eta vs tors. theta energy: -7.658 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -228.991594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.991594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.386451 (E_RNA) where: Base-Base interactions energy: -149.662 where: short stacking energy: -65.606 Base-Backbone interact. energy: -0.278 local terms energy: -80.446618 where: bonds (distance) C4'-P energy: -17.713 bonds (distance) P-C4' energy: -17.153 flat angles C4'-P-C4' energy: -17.976 flat angles P-C4'-P energy: -10.812 tors. eta vs tors. theta energy: -16.793 Dist. restrs. and SS energy: 1.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -221.980881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.980881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.071188 (E_RNA) where: Base-Base interactions energy: -159.470 where: short stacking energy: -59.549 Base-Backbone interact. energy: 1.985 local terms energy: -66.586972 where: bonds (distance) C4'-P energy: -14.262 bonds (distance) P-C4' energy: -17.475 flat angles C4'-P-C4' energy: -12.454 flat angles P-C4'-P energy: -4.680 tors. eta vs tors. theta energy: -17.716 Dist. restrs. and SS energy: 2.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -215.691056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.691056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.531134 (E_RNA) where: Base-Base interactions energy: -149.067 where: short stacking energy: -56.394 Base-Backbone interact. energy: -0.173 local terms energy: -68.290570 where: bonds (distance) C4'-P energy: -14.855 bonds (distance) P-C4' energy: -12.273 flat angles C4'-P-C4' energy: -18.538 flat angles P-C4'-P energy: -4.482 tors. eta vs tors. theta energy: -18.143 Dist. restrs. and SS energy: 1.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -199.222734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.222734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.222734 (E_RNA) where: Base-Base interactions energy: -130.907 where: short stacking energy: -57.810 Base-Backbone interact. energy: -1.346 local terms energy: -66.969255 where: bonds (distance) C4'-P energy: -15.174 bonds (distance) P-C4' energy: -11.990 flat angles C4'-P-C4' energy: -13.976 flat angles P-C4'-P energy: -9.203 tors. eta vs tors. theta energy: -16.627 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: 7 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -152.660710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.660710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.660710 (E_RNA) where: Base-Base interactions energy: -93.485 where: short stacking energy: -43.842 Base-Backbone interact. energy: -0.241 local terms energy: -58.935096 where: bonds (distance) C4'-P energy: -13.751 bonds (distance) P-C4' energy: -15.446 flat angles C4'-P-C4' energy: -13.629 flat angles P-C4'-P energy: -5.702 tors. eta vs tors. theta energy: -10.407 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: 6, replica: 2 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -158.655256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.655256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.655256 (E_RNA) where: Base-Base interactions energy: -97.481 where: short stacking energy: -37.692 Base-Backbone interact. energy: -0.151 local terms energy: -61.023126 where: bonds (distance) C4'-P energy: -10.086 bonds (distance) P-C4' energy: -15.838 flat angles C4'-P-C4' energy: -14.829 flat angles P-C4'-P energy: -12.939 tors. eta vs tors. theta energy: -7.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -146.242466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.242466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.277123 (E_RNA) where: Base-Base interactions energy: -77.404 where: short stacking energy: -38.539 Base-Backbone interact. energy: 1.576 local terms energy: -70.449397 where: bonds (distance) C4'-P energy: -14.987 bonds (distance) P-C4' energy: -20.061 flat angles C4'-P-C4' energy: -13.505 flat angles P-C4'-P energy: -12.950 tors. eta vs tors. theta energy: -8.947 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -124.959247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.959247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.012635 (E_RNA) where: Base-Base interactions energy: -74.622 where: short stacking energy: -37.668 Base-Backbone interact. energy: 0.297 local terms energy: -50.687944 where: bonds (distance) C4'-P energy: -8.064 bonds (distance) P-C4' energy: -16.833 flat angles C4'-P-C4' energy: -12.235 flat angles P-C4'-P energy: -9.018 tors. eta vs tors. theta energy: -4.538 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: 1 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -127.043944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.043944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.020786 (E_RNA) where: Base-Base interactions energy: -71.423 where: short stacking energy: -39.651 Base-Backbone interact. energy: 0.713 local terms energy: -59.310815 where: bonds (distance) C4'-P energy: -15.262 bonds (distance) P-C4' energy: -13.652 flat angles C4'-P-C4' energy: -15.971 flat angles P-C4'-P energy: -8.674 tors. eta vs tors. theta energy: -5.753 Dist. restrs. and SS energy: 2.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -135.061760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.061760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.162472 (E_RNA) where: Base-Base interactions energy: -74.662 where: short stacking energy: -38.517 Base-Backbone interact. energy: -0.035 local terms energy: -60.464552 where: bonds (distance) C4'-P energy: -17.667 bonds (distance) P-C4' energy: -17.503 flat angles C4'-P-C4' energy: -12.311 flat angles P-C4'-P energy: -6.376 tors. eta vs tors. theta energy: -6.607 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: 8 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -240.583402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.583402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.064148 (E_RNA) where: Base-Base interactions energy: -166.657 where: short stacking energy: -57.235 Base-Backbone interact. energy: -0.379 local terms energy: -75.027571 where: bonds (distance) C4'-P energy: -12.995 bonds (distance) P-C4' energy: -17.545 flat angles C4'-P-C4' energy: -18.962 flat angles P-C4'-P energy: -8.611 tors. eta vs tors. theta energy: -16.914 Dist. restrs. and SS energy: 1.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -229.273235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.273235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.594673 (E_RNA) where: Base-Base interactions energy: -165.337 where: short stacking energy: -64.735 Base-Backbone interact. energy: -0.149 local terms energy: -65.108903 where: bonds (distance) C4'-P energy: -13.610 bonds (distance) P-C4' energy: -13.375 flat angles C4'-P-C4' energy: -13.835 flat angles P-C4'-P energy: -10.678 tors. eta vs tors. theta energy: -13.612 Dist. restrs. and SS energy: 1.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -226.092021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.092021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.089061 (E_RNA) where: Base-Base interactions energy: -156.362 where: short stacking energy: -64.242 Base-Backbone interact. energy: -0.874 local terms energy: -70.852812 where: bonds (distance) C4'-P energy: -14.464 bonds (distance) P-C4' energy: -16.005 flat angles C4'-P-C4' energy: -13.118 flat angles P-C4'-P energy: -11.401 tors. eta vs tors. theta energy: -15.864 Dist. restrs. and SS energy: 1.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -194.156266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.156266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.174346 (E_RNA) where: Base-Base interactions energy: -129.991 where: short stacking energy: -48.264 Base-Backbone interact. energy: -0.195 local terms energy: -63.988288 where: bonds (distance) C4'-P energy: -15.848 bonds (distance) P-C4' energy: -14.279 flat angles C4'-P-C4' energy: -10.971 flat angles P-C4'-P energy: -7.981 tors. eta vs tors. theta energy: -14.910 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: 315 Temperature: 1.100000 Total energy: -165.553432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.553432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.569157 (E_RNA) where: Base-Base interactions energy: -97.217 where: short stacking energy: -55.939 Base-Backbone interact. energy: -0.556 local terms energy: -67.796459 where: bonds (distance) C4'-P energy: -16.222 bonds (distance) P-C4' energy: -13.941 flat angles C4'-P-C4' energy: -13.846 flat angles P-C4'-P energy: -9.658 tors. eta vs tors. theta energy: -14.129 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: 2 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -174.912648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.912648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.952320 (E_RNA) where: Base-Base interactions energy: -115.278 where: short stacking energy: -46.617 Base-Backbone interact. energy: -0.203 local terms energy: -59.470891 where: bonds (distance) C4'-P energy: -14.826 bonds (distance) P-C4' energy: -12.101 flat angles C4'-P-C4' energy: -17.184 flat angles P-C4'-P energy: -9.045 tors. eta vs tors. theta energy: -6.315 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: 6 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -137.647283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.647283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.052269 (E_RNA) where: Base-Base interactions energy: -79.436 where: short stacking energy: -43.732 Base-Backbone interact. energy: -0.220 local terms energy: -59.395907 where: bonds (distance) C4'-P energy: -14.378 bonds (distance) P-C4' energy: -14.779 flat angles C4'-P-C4' energy: -16.284 flat angles P-C4'-P energy: -5.024 tors. eta vs tors. theta energy: -8.931 Dist. restrs. and SS energy: 1.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -144.481185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.481185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.575687 (E_RNA) where: Base-Base interactions energy: -78.368 where: short stacking energy: -42.879 Base-Backbone interact. energy: -0.286 local terms energy: -65.921449 where: bonds (distance) C4'-P energy: -12.785 bonds (distance) P-C4' energy: -12.695 flat angles C4'-P-C4' energy: -16.605 flat angles P-C4'-P energy: -12.737 tors. eta vs tors. theta energy: -11.099 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -140.646451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.646451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.668158 (E_RNA) where: Base-Base interactions energy: -80.927 where: short stacking energy: -44.007 Base-Backbone interact. energy: -0.123 local terms energy: -59.618254 where: bonds (distance) C4'-P energy: -15.876 bonds (distance) P-C4' energy: -8.006 flat angles C4'-P-C4' energy: -11.858 flat angles P-C4'-P energy: -11.322 tors. eta vs tors. theta energy: -12.556 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: 4 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -120.820883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.820883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.820883 (E_RNA) where: Base-Base interactions energy: -66.352 where: short stacking energy: -29.951 Base-Backbone interact. energy: -0.003 local terms energy: -54.466413 where: bonds (distance) C4'-P energy: -15.054 bonds (distance) P-C4' energy: -16.054 flat angles C4'-P-C4' energy: -9.039 flat angles P-C4'-P energy: -10.240 tors. eta vs tors. theta energy: -4.079 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: 1, replica: 8 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -242.507966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.507966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.551903 (E_RNA) where: Base-Base interactions energy: -163.952 where: short stacking energy: -64.399 Base-Backbone interact. energy: -0.346 local terms energy: -80.253125 where: bonds (distance) C4'-P energy: -14.200 bonds (distance) P-C4' energy: -18.211 flat angles C4'-P-C4' energy: -16.882 flat angles P-C4'-P energy: -12.624 tors. eta vs tors. theta energy: -18.336 Dist. restrs. and SS energy: 2.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -227.331163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.331163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.004411 (E_RNA) where: Base-Base interactions energy: -153.557 where: short stacking energy: -63.067 Base-Backbone interact. energy: -0.200 local terms energy: -75.247455 where: bonds (distance) C4'-P energy: -16.690 bonds (distance) P-C4' energy: -15.283 flat angles C4'-P-C4' energy: -19.019 flat angles P-C4'-P energy: -7.603 tors. eta vs tors. theta energy: -16.653 Dist. restrs. and SS energy: 1.673 (S_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: 316 Temperature: 1.000000 Total energy: -222.268760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.268760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.127773 (E_RNA) where: Base-Base interactions energy: -150.339 where: short stacking energy: -63.235 Base-Backbone interact. energy: -0.417 local terms energy: -73.371772 where: bonds (distance) C4'-P energy: -14.952 bonds (distance) P-C4' energy: -13.338 flat angles C4'-P-C4' energy: -19.005 flat angles P-C4'-P energy: -9.298 tors. eta vs tors. theta energy: -16.780 Dist. restrs. and SS energy: 1.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -202.393032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.393032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.393032 (E_RNA) where: Base-Base interactions energy: -136.353 where: short stacking energy: -49.739 Base-Backbone interact. energy: -0.619 local terms energy: -65.420488 where: bonds (distance) C4'-P energy: -15.176 bonds (distance) P-C4' energy: -15.974 flat angles C4'-P-C4' energy: -10.489 flat angles P-C4'-P energy: -10.929 tors. eta vs tors. theta energy: -12.852 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -176.896722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.896722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.896722 (E_RNA) where: Base-Base interactions energy: -116.919 where: short stacking energy: -53.358 Base-Backbone interact. energy: -0.194 local terms energy: -59.784062 where: bonds (distance) C4'-P energy: -13.131 bonds (distance) P-C4' energy: -12.053 flat angles C4'-P-C4' energy: -11.449 flat angles P-C4'-P energy: -10.186 tors. eta vs tors. theta energy: -12.965 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: 6, replica: 2 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -173.063968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.063968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.957881 (E_RNA) where: Base-Base interactions energy: -113.697 where: short stacking energy: -51.607 Base-Backbone interact. energy: -0.023 local terms energy: -61.238478 where: bonds (distance) C4'-P energy: -17.282 bonds (distance) P-C4' energy: -7.842 flat angles C4'-P-C4' energy: -16.317 flat angles P-C4'-P energy: -10.455 tors. eta vs tors. theta energy: -9.343 Dist. restrs. and SS energy: 1.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -149.310907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.310907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.310907 (E_RNA) where: Base-Base interactions energy: -84.426 where: short stacking energy: -44.810 Base-Backbone interact. energy: -0.229 local terms energy: -64.655603 where: bonds (distance) C4'-P energy: -16.001 bonds (distance) P-C4' energy: -15.557 flat angles C4'-P-C4' energy: -14.788 flat angles P-C4'-P energy: -11.447 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: 6 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -141.539927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.539927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.539927 (E_RNA) where: Base-Base interactions energy: -84.906 where: short stacking energy: -41.536 Base-Backbone interact. energy: -0.724 local terms energy: -55.908934 where: bonds (distance) C4'-P energy: -14.274 bonds (distance) P-C4' energy: -11.331 flat angles C4'-P-C4' energy: -12.986 flat angles P-C4'-P energy: -9.479 tors. eta vs tors. theta energy: -7.839 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: 9, replica: 4 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -165.486411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.486411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.479186 (E_RNA) where: Base-Base interactions energy: -104.513 where: short stacking energy: -51.629 Base-Backbone interact. energy: -0.100 local terms energy: -61.866971 where: bonds (distance) C4'-P energy: -12.305 bonds (distance) P-C4' energy: -14.977 flat angles C4'-P-C4' energy: -14.006 flat angles P-C4'-P energy: -8.655 tors. eta vs tors. theta energy: -11.924 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -131.620557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.620557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.620557 (E_RNA) where: Base-Base interactions energy: -78.778 where: short stacking energy: -33.608 Base-Backbone interact. energy: -0.458 local terms energy: -52.384490 where: bonds (distance) C4'-P energy: -16.929 bonds (distance) P-C4' energy: -16.013 flat angles C4'-P-C4' energy: -11.359 flat angles P-C4'-P energy: -4.981 tors. eta vs tors. theta energy: -3.102 Dist. restrs. and SS energy: -0.000 (S_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: 317 Temperature: 0.900000 Total energy: -242.049880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.049880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.038581 (E_RNA) where: Base-Base interactions energy: -164.128 where: short stacking energy: -64.400 Base-Backbone interact. energy: -0.086 local terms energy: -79.825305 where: bonds (distance) C4'-P energy: -15.576 bonds (distance) P-C4' energy: -18.805 flat angles C4'-P-C4' energy: -15.463 flat angles P-C4'-P energy: -11.707 tors. eta vs tors. theta energy: -18.275 Dist. restrs. and SS energy: 1.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -229.963852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.963852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.328807 (E_RNA) where: Base-Base interactions energy: -159.794 where: short stacking energy: -56.158 Base-Backbone interact. energy: -0.325 local terms energy: -71.210289 where: bonds (distance) C4'-P energy: -14.782 bonds (distance) P-C4' energy: -13.916 flat angles C4'-P-C4' energy: -14.883 flat angles P-C4'-P energy: -8.801 tors. eta vs tors. theta energy: -18.829 Dist. restrs. and SS energy: 1.365 (S_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: 317 Temperature: 1.000000 Total energy: -216.370126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.370126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.493086 (E_RNA) where: Base-Base interactions energy: -147.286 where: short stacking energy: -62.884 Base-Backbone interact. energy: 1.133 local terms energy: -72.339549 where: bonds (distance) C4'-P energy: -13.215 bonds (distance) P-C4' energy: -15.672 flat angles C4'-P-C4' energy: -17.624 flat angles P-C4'-P energy: -12.428 tors. eta vs tors. theta energy: -13.401 Dist. restrs. and SS energy: 2.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -178.593731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.593731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.906124 (E_RNA) where: Base-Base interactions energy: -108.327 where: short stacking energy: -52.759 Base-Backbone interact. energy: -0.108 local terms energy: -70.471005 where: bonds (distance) C4'-P energy: -17.897 bonds (distance) P-C4' energy: -14.554 flat angles C4'-P-C4' energy: -16.504 flat angles P-C4'-P energy: -7.325 tors. eta vs tors. theta energy: -14.191 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -190.311162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.311162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.360443 (E_RNA) where: Base-Base interactions energy: -133.149 where: short stacking energy: -63.066 Base-Backbone interact. energy: -0.107 local terms energy: -57.104662 where: bonds (distance) C4'-P energy: -10.374 bonds (distance) P-C4' energy: -12.840 flat angles C4'-P-C4' energy: -9.719 flat angles P-C4'-P energy: -10.611 tors. eta vs tors. theta energy: -13.560 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: 1 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -161.899690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.899690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.099343 (E_RNA) where: Base-Base interactions energy: -101.819 where: short stacking energy: -46.680 Base-Backbone interact. energy: -0.033 local terms energy: -60.247713 where: bonds (distance) C4'-P energy: -14.561 bonds (distance) P-C4' energy: -14.232 flat angles C4'-P-C4' energy: -15.427 flat angles P-C4'-P energy: -9.798 tors. eta vs tors. theta energy: -6.230 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: 2 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -147.252883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.252883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.333389 (E_RNA) where: Base-Base interactions energy: -85.614 where: short stacking energy: -37.721 Base-Backbone interact. energy: -0.261 local terms energy: -61.458817 where: bonds (distance) C4'-P energy: -14.963 bonds (distance) P-C4' energy: -16.234 flat angles C4'-P-C4' energy: -14.117 flat angles P-C4'-P energy: -8.158 tors. eta vs tors. theta energy: -7.987 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: 4 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -152.497007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.497007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.589276 (E_RNA) where: Base-Base interactions energy: -82.049 where: short stacking energy: -40.171 Base-Backbone interact. energy: -0.044 local terms energy: -70.495832 where: bonds (distance) C4'-P energy: -15.492 bonds (distance) P-C4' energy: -17.668 flat angles C4'-P-C4' energy: -14.274 flat angles P-C4'-P energy: -11.261 tors. eta vs tors. theta energy: -11.801 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: 6 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -129.193844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.193844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.193844 (E_RNA) where: Base-Base interactions energy: -78.806 where: short stacking energy: -44.277 Base-Backbone interact. energy: -0.991 local terms energy: -49.396632 where: bonds (distance) C4'-P energy: -9.298 bonds (distance) P-C4' energy: -12.672 flat angles C4'-P-C4' energy: -12.611 flat angles P-C4'-P energy: -6.302 tors. eta vs tors. theta energy: -8.513 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: 10, replica: 9 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -114.707547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.707547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.709561 (E_RNA) where: Base-Base interactions energy: -60.816 where: short stacking energy: -35.458 Base-Backbone interact. energy: -0.112 local terms energy: -53.781120 where: bonds (distance) C4'-P energy: -14.584 bonds (distance) P-C4' energy: -12.908 flat angles C4'-P-C4' energy: -9.267 flat angles P-C4'-P energy: -7.598 tors. eta vs tors. theta energy: -9.424 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: 318 Temperature: 0.900000 Total energy: -238.533028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.533028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.165087 (E_RNA) where: Base-Base interactions energy: -169.230 where: short stacking energy: -57.742 Base-Backbone interact. energy: -0.278 local terms energy: -70.656919 where: bonds (distance) C4'-P energy: -11.746 bonds (distance) P-C4' energy: -16.815 flat angles C4'-P-C4' energy: -14.707 flat angles P-C4'-P energy: -8.978 tors. eta vs tors. theta energy: -18.411 Dist. restrs. and SS energy: 1.632 (S_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: 318 Temperature: 0.950000 Total energy: -232.047689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.047689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.802406 (E_RNA) where: Base-Base interactions energy: -166.570 where: short stacking energy: -61.078 Base-Backbone interact. energy: -0.458 local terms energy: -66.774634 where: bonds (distance) C4'-P energy: -10.687 bonds (distance) P-C4' energy: -16.681 flat angles C4'-P-C4' energy: -12.132 flat angles P-C4'-P energy: -11.227 tors. eta vs tors. theta energy: -16.048 Dist. restrs. and SS energy: 1.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -224.899161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.899161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.443080 (E_RNA) where: Base-Base interactions energy: -152.060 where: short stacking energy: -61.939 Base-Backbone interact. energy: -0.274 local terms energy: -74.108608 where: bonds (distance) C4'-P energy: -17.985 bonds (distance) P-C4' energy: -14.784 flat angles C4'-P-C4' energy: -11.828 flat angles P-C4'-P energy: -9.834 tors. eta vs tors. theta energy: -19.677 Dist. restrs. and SS energy: 1.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -176.798309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.798309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.892313 (E_RNA) where: Base-Base interactions energy: -110.137 where: short stacking energy: -40.540 Base-Backbone interact. energy: -1.033 local terms energy: -67.723007 where: bonds (distance) C4'-P energy: -14.917 bonds (distance) P-C4' energy: -15.377 flat angles C4'-P-C4' energy: -16.000 flat angles P-C4'-P energy: -13.140 tors. eta vs tors. theta energy: -8.290 Dist. restrs. and SS energy: 2.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -176.854260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.854260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.346277 (E_RNA) where: Base-Base interactions energy: -119.516 where: short stacking energy: -43.718 Base-Backbone interact. energy: 0.176 local terms energy: -58.006773 where: bonds (distance) C4'-P energy: -16.027 bonds (distance) P-C4' energy: -14.145 flat angles C4'-P-C4' energy: -12.059 flat angles P-C4'-P energy: -5.907 tors. eta vs tors. theta energy: -9.869 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: 6, replica: 1 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -176.550229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.550229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.572410 (E_RNA) where: Base-Base interactions energy: -109.479 where: short stacking energy: -46.537 Base-Backbone interact. energy: -0.067 local terms energy: -67.026421 where: bonds (distance) C4'-P energy: -15.833 bonds (distance) P-C4' energy: -15.649 flat angles C4'-P-C4' energy: -13.790 flat angles P-C4'-P energy: -7.227 tors. eta vs tors. theta energy: -14.528 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: 7, replica: 4 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -158.052157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.052157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.060032 (E_RNA) where: Base-Base interactions energy: -96.895 where: short stacking energy: -49.023 Base-Backbone interact. energy: -0.124 local terms energy: -61.041016 where: bonds (distance) C4'-P energy: -11.104 bonds (distance) P-C4' energy: -16.502 flat angles C4'-P-C4' energy: -16.811 flat angles P-C4'-P energy: -8.182 tors. eta vs tors. theta energy: -8.443 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: 2 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -138.208270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.208270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.244388 (E_RNA) where: Base-Base interactions energy: -79.563 where: short stacking energy: -43.136 Base-Backbone interact. energy: 0.088 local terms energy: -58.769528 where: bonds (distance) C4'-P energy: -17.686 bonds (distance) P-C4' energy: -12.641 flat angles C4'-P-C4' energy: -13.898 flat angles P-C4'-P energy: -5.375 tors. eta vs tors. theta energy: -9.169 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: 318 Temperature: 1.300000 Total energy: -111.668367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.668367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.768550 (E_RNA) where: Base-Base interactions energy: -57.370 where: short stacking energy: -24.882 Base-Backbone interact. energy: -0.414 local terms energy: -53.984609 where: bonds (distance) C4'-P energy: -12.599 bonds (distance) P-C4' energy: -15.255 flat angles C4'-P-C4' energy: -15.205 flat angles P-C4'-P energy: -8.119 tors. eta vs tors. theta energy: -2.808 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: 10, replica: 6 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -120.703851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.703851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.703851 (E_RNA) where: Base-Base interactions energy: -63.031 where: short stacking energy: -26.880 Base-Backbone interact. energy: -0.195 local terms energy: -57.478295 where: bonds (distance) C4'-P energy: -15.137 bonds (distance) P-C4' energy: -17.858 flat angles C4'-P-C4' energy: -12.143 flat angles P-C4'-P energy: -9.487 tors. eta vs tors. theta energy: -2.854 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: 1, replica: 8 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -233.845193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.845193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.878735 (E_RNA) where: Base-Base interactions energy: -165.976 where: short stacking energy: -63.177 Base-Backbone interact. energy: 0.725 local terms energy: -69.627380 where: bonds (distance) C4'-P energy: -13.618 bonds (distance) P-C4' energy: -14.375 flat angles C4'-P-C4' energy: -18.787 flat angles P-C4'-P energy: -8.432 tors. eta vs tors. theta energy: -14.415 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -232.143101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.143101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.230078 (E_RNA) where: Base-Base interactions energy: -158.078 where: short stacking energy: -70.024 Base-Backbone interact. energy: 0.033 local terms energy: -75.185645 where: bonds (distance) C4'-P energy: -17.434 bonds (distance) P-C4' energy: -15.654 flat angles C4'-P-C4' energy: -14.302 flat angles P-C4'-P energy: -10.011 tors. eta vs tors. theta energy: -17.785 Dist. restrs. and SS energy: 1.087 (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: 319 Temperature: 1.000000 Total energy: -226.085673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.085673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.546175 (E_RNA) where: Base-Base interactions energy: -155.505 where: short stacking energy: -59.902 Base-Backbone interact. energy: -0.700 local terms energy: -71.341252 where: bonds (distance) C4'-P energy: -14.983 bonds (distance) P-C4' energy: -17.573 flat angles C4'-P-C4' energy: -14.216 flat angles P-C4'-P energy: -7.426 tors. eta vs tors. theta energy: -17.143 Dist. restrs. and SS energy: 1.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -179.306268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.306268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.306268 (E_RNA) where: Base-Base interactions energy: -112.456 where: short stacking energy: -53.038 Base-Backbone interact. energy: -0.305 local terms energy: -66.545434 where: bonds (distance) C4'-P energy: -14.300 bonds (distance) P-C4' energy: -16.748 flat angles C4'-P-C4' energy: -11.935 flat angles P-C4'-P energy: -8.381 tors. eta vs tors. theta energy: -15.182 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: 7 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -170.777681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.777681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.070665 (E_RNA) where: Base-Base interactions energy: -98.404 where: short stacking energy: -40.400 Base-Backbone interact. energy: -0.294 local terms energy: -73.372978 where: bonds (distance) C4'-P energy: -16.251 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -12.564 flat angles P-C4'-P energy: -12.681 tors. eta vs tors. theta energy: -15.485 Dist. restrs. and SS energy: 1.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -151.594392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.594392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.613910 (E_RNA) where: Base-Base interactions energy: -85.816 where: short stacking energy: -45.729 Base-Backbone interact. energy: -0.694 local terms energy: -65.104086 where: bonds (distance) C4'-P energy: -14.715 bonds (distance) P-C4' energy: -17.167 flat angles C4'-P-C4' energy: -15.377 flat angles P-C4'-P energy: -9.931 tors. eta vs tors. theta energy: -7.914 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -151.629780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.629780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.671484 (E_RNA) where: Base-Base interactions energy: -86.907 where: short stacking energy: -49.267 Base-Backbone interact. energy: -0.024 local terms energy: -64.740041 where: bonds (distance) C4'-P energy: -11.002 bonds (distance) P-C4' energy: -12.543 flat angles C4'-P-C4' energy: -15.882 flat angles P-C4'-P energy: -10.878 tors. eta vs tors. theta energy: -14.435 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: 8, replica: 9 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -139.572521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.572521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.523555 (E_RNA) where: Base-Base interactions energy: -88.613 where: short stacking energy: -32.882 Base-Backbone interact. energy: -0.127 local terms energy: -51.783314 where: bonds (distance) C4'-P energy: -9.673 bonds (distance) P-C4' energy: -11.120 flat angles C4'-P-C4' energy: -16.347 flat angles P-C4'-P energy: -13.094 tors. eta vs tors. theta energy: -1.549 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -139.018109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.018109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.039229 (E_RNA) where: Base-Base interactions energy: -79.647 where: short stacking energy: -34.366 Base-Backbone interact. energy: -0.041 local terms energy: -59.350674 where: bonds (distance) C4'-P energy: -15.819 bonds (distance) P-C4' energy: -18.321 flat angles C4'-P-C4' energy: -14.154 flat angles P-C4'-P energy: -8.006 tors. eta vs tors. theta energy: -3.051 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: 319 Temperature: 1.350000 Total energy: -111.956638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.956638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.956638 (E_RNA) where: Base-Base interactions energy: -62.336 where: short stacking energy: -33.584 Base-Backbone interact. energy: 0.915 local terms energy: -50.535588 where: bonds (distance) C4'-P energy: -13.134 bonds (distance) P-C4' energy: -16.372 flat angles C4'-P-C4' energy: -6.562 flat angles P-C4'-P energy: -11.631 tors. eta vs tors. theta energy: -2.837 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: 1, replica: 3 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -239.768131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.768131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.631591 (E_RNA) where: Base-Base interactions energy: -166.505 where: short stacking energy: -69.064 Base-Backbone interact. energy: -0.266 local terms energy: -73.861054 where: bonds (distance) C4'-P energy: -13.567 bonds (distance) P-C4' energy: -14.079 flat angles C4'-P-C4' energy: -17.756 flat angles P-C4'-P energy: -12.374 tors. eta vs tors. theta energy: -16.085 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -232.756131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.756131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.507545 (E_RNA) where: Base-Base interactions energy: -160.843 where: short stacking energy: -61.054 Base-Backbone interact. energy: -0.335 local terms energy: -73.329738 where: bonds (distance) C4'-P energy: -16.076 bonds (distance) P-C4' energy: -15.873 flat angles C4'-P-C4' energy: -16.360 flat angles P-C4'-P energy: -9.085 tors. eta vs tors. theta energy: -15.935 Dist. restrs. and SS energy: 1.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -220.397226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.397226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.928638 (E_RNA) where: Base-Base interactions energy: -146.727 where: short stacking energy: -60.034 Base-Backbone interact. energy: -0.168 local terms energy: -75.034172 where: bonds (distance) C4'-P energy: -13.258 bonds (distance) P-C4' energy: -14.271 flat angles C4'-P-C4' energy: -16.400 flat angles P-C4'-P energy: -14.390 tors. eta vs tors. theta energy: -16.716 Dist. restrs. and SS energy: 1.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -186.611379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.611379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.683447 (E_RNA) where: Base-Base interactions energy: -119.797 where: short stacking energy: -46.596 Base-Backbone interact. energy: -0.193 local terms energy: -66.693252 where: bonds (distance) C4'-P energy: -15.157 bonds (distance) P-C4' energy: -15.415 flat angles C4'-P-C4' energy: -12.339 flat angles P-C4'-P energy: -10.129 tors. eta vs tors. theta energy: -13.653 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: 4 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -143.331870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.331870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.446601 (E_RNA) where: Base-Base interactions energy: -83.061 where: short stacking energy: -40.974 Base-Backbone interact. energy: -0.401 local terms energy: -59.984511 where: bonds (distance) C4'-P energy: -14.234 bonds (distance) P-C4' energy: -13.760 flat angles C4'-P-C4' energy: -15.065 flat angles P-C4'-P energy: -7.445 tors. eta vs tors. theta energy: -9.480 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: 320 Temperature: 1.150000 Total energy: -178.846068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.846068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.930514 (E_RNA) where: Base-Base interactions energy: -112.089 where: short stacking energy: -54.315 Base-Backbone interact. energy: -0.227 local terms energy: -66.614593 where: bonds (distance) C4'-P energy: -16.257 bonds (distance) P-C4' energy: -11.511 flat angles C4'-P-C4' energy: -11.315 flat angles P-C4'-P energy: -11.593 tors. eta vs tors. theta energy: -15.938 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -145.323317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.323317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.323317 (E_RNA) where: Base-Base interactions energy: -93.688 where: short stacking energy: -44.386 Base-Backbone interact. energy: -0.572 local terms energy: -51.063411 where: bonds (distance) C4'-P energy: -9.512 bonds (distance) P-C4' energy: -11.935 flat angles C4'-P-C4' energy: -12.606 flat angles P-C4'-P energy: -8.698 tors. eta vs tors. theta energy: -8.311 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: 8, replica: 1 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -154.923445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.923445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.225452 (E_RNA) where: Base-Base interactions energy: -92.293 where: short stacking energy: -38.747 Base-Backbone interact. energy: -0.125 local terms energy: -63.807599 where: bonds (distance) C4'-P energy: -16.308 bonds (distance) P-C4' energy: -13.476 flat angles C4'-P-C4' energy: -18.293 flat angles P-C4'-P energy: -7.343 tors. eta vs tors. theta energy: -8.389 Dist. restrs. and SS energy: 1.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -143.895955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.895955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.181323 (E_RNA) where: Base-Base interactions energy: -79.350 where: short stacking energy: -50.102 Base-Backbone interact. energy: -0.269 local terms energy: -64.561654 where: bonds (distance) C4'-P energy: -14.266 bonds (distance) P-C4' energy: -16.681 flat angles C4'-P-C4' energy: -12.594 flat angles P-C4'-P energy: -10.608 tors. eta vs tors. theta energy: -10.412 Dist. restrs. and SS energy: 0.285 (S_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: 320 Temperature: 1.350000 Total energy: -134.488624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.488624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.302068 (E_RNA) where: Base-Base interactions energy: -70.604 where: short stacking energy: -28.424 Base-Backbone interact. energy: -0.223 local terms energy: -64.475235 where: bonds (distance) C4'-P energy: -15.940 bonds (distance) P-C4' energy: -13.323 flat angles C4'-P-C4' energy: -16.702 flat angles P-C4'-P energy: -8.969 tors. eta vs tors. theta energy: -9.542 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -242.635380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.635380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.873640 (E_RNA) where: Base-Base interactions energy: -175.015 where: short stacking energy: -63.890 Base-Backbone interact. energy: -0.358 local terms energy: -68.500673 where: bonds (distance) C4'-P energy: -14.640 bonds (distance) P-C4' energy: -16.500 flat angles C4'-P-C4' energy: -15.221 flat angles P-C4'-P energy: -6.457 tors. eta vs tors. theta energy: -15.682 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -216.720210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.720210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.357503 (E_RNA) where: Base-Base interactions energy: -157.684 where: short stacking energy: -55.677 Base-Backbone interact. energy: -0.711 local terms energy: -59.961867 where: bonds (distance) C4'-P energy: -15.285 bonds (distance) P-C4' energy: -11.035 flat angles C4'-P-C4' energy: -15.696 flat angles P-C4'-P energy: -5.045 tors. eta vs tors. theta energy: -12.901 Dist. restrs. and SS energy: 1.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -214.546170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.546170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.897132 (E_RNA) where: Base-Base interactions energy: -148.672 where: short stacking energy: -60.097 Base-Backbone interact. energy: -0.520 local terms energy: -67.704978 where: bonds (distance) C4'-P energy: -13.402 bonds (distance) P-C4' energy: -17.224 flat angles C4'-P-C4' energy: -17.583 flat angles P-C4'-P energy: -7.653 tors. eta vs tors. theta energy: -11.843 Dist. restrs. and SS energy: 2.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -190.789495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.789495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.796940 (E_RNA) where: Base-Base interactions energy: -125.860 where: short stacking energy: -52.840 Base-Backbone interact. energy: -0.223 local terms energy: -64.713937 where: bonds (distance) C4'-P energy: -13.044 bonds (distance) P-C4' energy: -15.526 flat angles C4'-P-C4' energy: -12.512 flat angles P-C4'-P energy: -8.332 tors. eta vs tors. theta energy: -15.300 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: 4 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -158.322923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.322923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.322923 (E_RNA) where: Base-Base interactions energy: -86.570 where: short stacking energy: -44.354 Base-Backbone interact. energy: -0.004 local terms energy: -71.749063 where: bonds (distance) C4'-P energy: -12.234 bonds (distance) P-C4' energy: -19.045 flat angles C4'-P-C4' energy: -13.376 flat angles P-C4'-P energy: -11.882 tors. eta vs tors. theta energy: -15.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -152.666890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.666890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.698627 (E_RNA) where: Base-Base interactions energy: -86.226 where: short stacking energy: -45.865 Base-Backbone interact. energy: -0.195 local terms energy: -66.277260 where: bonds (distance) C4'-P energy: -17.197 bonds (distance) P-C4' energy: -14.769 flat angles C4'-P-C4' energy: -17.150 flat angles P-C4'-P energy: -9.323 tors. eta vs tors. theta energy: -7.838 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: 7 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -140.872131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.872131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.935689 (E_RNA) where: Base-Base interactions energy: -88.550 where: short stacking energy: -34.657 Base-Backbone interact. energy: -0.028 local terms energy: -52.357682 where: bonds (distance) C4'-P energy: -12.271 bonds (distance) P-C4' energy: -16.077 flat angles C4'-P-C4' energy: -10.307 flat angles P-C4'-P energy: -6.509 tors. eta vs tors. theta energy: -7.194 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: 6 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -132.416184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.416184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.717330 (E_RNA) where: Base-Base interactions energy: -86.099 where: short stacking energy: -34.137 Base-Backbone interact. energy: 0.345 local terms energy: -46.962959 where: bonds (distance) C4'-P energy: -9.433 bonds (distance) P-C4' energy: -12.495 flat angles C4'-P-C4' energy: -12.821 flat angles P-C4'-P energy: -4.447 tors. eta vs tors. theta energy: -7.768 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: 1 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -145.502630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.502630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.666586 (E_RNA) where: Base-Base interactions energy: -93.561 where: short stacking energy: -43.598 Base-Backbone interact. energy: -0.210 local terms energy: -51.895591 where: bonds (distance) C4'-P energy: -15.169 bonds (distance) P-C4' energy: -9.074 flat angles C4'-P-C4' energy: -5.245 flat angles P-C4'-P energy: -13.258 tors. eta vs tors. theta energy: -9.149 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: 2 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -127.127371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.127371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.129582 (E_RNA) where: Base-Base interactions energy: -72.088 where: short stacking energy: -32.224 Base-Backbone interact. energy: -0.064 local terms energy: -54.978296 where: bonds (distance) C4'-P energy: -15.138 bonds (distance) P-C4' energy: -15.812 flat angles C4'-P-C4' energy: -11.147 flat angles P-C4'-P energy: -7.613 tors. eta vs tors. theta energy: -5.269 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: 1, replica: 3 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -243.613285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.613285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.802852 (E_RNA) where: Base-Base interactions energy: -176.560 where: short stacking energy: -62.091 Base-Backbone interact. energy: 0.752 local terms energy: -68.994405 where: bonds (distance) C4'-P energy: -15.882 bonds (distance) P-C4' energy: -14.864 flat angles C4'-P-C4' energy: -15.334 flat angles P-C4'-P energy: -9.290 tors. eta vs tors. theta energy: -13.625 Dist. restrs. and SS energy: 1.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -230.979935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.979935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.677768 (E_RNA) where: Base-Base interactions energy: -164.319 where: short stacking energy: -65.427 Base-Backbone interact. energy: -0.277 local terms energy: -68.081207 where: bonds (distance) C4'-P energy: -14.022 bonds (distance) P-C4' energy: -14.738 flat angles C4'-P-C4' energy: -14.703 flat angles P-C4'-P energy: -9.813 tors. eta vs tors. theta energy: -14.806 Dist. restrs. and SS energy: 1.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -184.915738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.915738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.122322 (E_RNA) where: Base-Base interactions energy: -118.144 where: short stacking energy: -47.095 Base-Backbone interact. energy: -0.104 local terms energy: -66.874075 where: bonds (distance) C4'-P energy: -12.962 bonds (distance) P-C4' energy: -14.826 flat angles C4'-P-C4' energy: -17.351 flat angles P-C4'-P energy: -10.664 tors. eta vs tors. theta energy: -11.071 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: 4, replica: 8 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -185.946184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.946184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.241894 (E_RNA) where: Base-Base interactions energy: -116.599 where: short stacking energy: -52.010 Base-Backbone interact. energy: -0.861 local terms energy: -69.781841 where: bonds (distance) C4'-P energy: -13.475 bonds (distance) P-C4' energy: -17.720 flat angles C4'-P-C4' energy: -17.816 flat angles P-C4'-P energy: -9.806 tors. eta vs tors. theta energy: -10.965 Dist. restrs. and SS energy: 1.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -163.296445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.296445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.424990 (E_RNA) where: Base-Base interactions energy: -104.630 where: short stacking energy: -52.485 Base-Backbone interact. energy: 0.889 local terms energy: -59.683648 where: bonds (distance) C4'-P energy: -16.669 bonds (distance) P-C4' energy: -10.628 flat angles C4'-P-C4' energy: -9.877 flat angles P-C4'-P energy: -10.642 tors. eta vs tors. theta energy: -11.868 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: 4 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -146.629340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.629340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.872191 (E_RNA) where: Base-Base interactions energy: -83.998 where: short stacking energy: -41.619 Base-Backbone interact. energy: -0.360 local terms energy: -62.513470 where: bonds (distance) C4'-P energy: -11.886 bonds (distance) P-C4' energy: -16.297 flat angles C4'-P-C4' energy: -16.422 flat angles P-C4'-P energy: -6.404 tors. eta vs tors. theta energy: -11.504 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: 7, replica: 7 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -145.072973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.072973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.072973 (E_RNA) where: Base-Base interactions energy: -81.574 where: short stacking energy: -41.290 Base-Backbone interact. energy: 0.217 local terms energy: -63.715890 where: bonds (distance) C4'-P energy: -16.602 bonds (distance) P-C4' energy: -14.292 flat angles C4'-P-C4' energy: -13.867 flat angles P-C4'-P energy: -10.035 tors. eta vs tors. theta energy: -8.919 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: 6 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -137.013048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.013048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.013048 (E_RNA) where: Base-Base interactions energy: -78.863 where: short stacking energy: -43.556 Base-Backbone interact. energy: -0.212 local terms energy: -57.938906 where: bonds (distance) C4'-P energy: -12.735 bonds (distance) P-C4' energy: -13.667 flat angles C4'-P-C4' energy: -11.172 flat angles P-C4'-P energy: -11.193 tors. eta vs tors. theta energy: -9.173 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: 9, replica: 2 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -126.597379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.597379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.637119 (E_RNA) where: Base-Base interactions energy: -77.856 where: short stacking energy: -37.657 Base-Backbone interact. energy: 0.007 local terms energy: -48.788196 where: bonds (distance) C4'-P energy: -10.204 bonds (distance) P-C4' energy: -9.281 flat angles C4'-P-C4' energy: -11.705 flat angles P-C4'-P energy: -6.266 tors. eta vs tors. theta energy: -11.331 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -130.828588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.828588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.952722 (E_RNA) where: Base-Base interactions energy: -72.171 where: short stacking energy: -34.204 Base-Backbone interact. energy: -0.149 local terms energy: -58.632393 where: bonds (distance) C4'-P energy: -13.679 bonds (distance) P-C4' energy: -16.377 flat angles C4'-P-C4' energy: -13.085 flat angles P-C4'-P energy: -5.208 tors. eta vs tors. theta energy: -10.283 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: 323 Temperature: 0.900000 Total energy: -235.711674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.711674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.200658 (E_RNA) where: Base-Base interactions energy: -160.187 where: short stacking energy: -66.746 Base-Backbone interact. energy: -0.554 local terms energy: -76.459042 where: bonds (distance) C4'-P energy: -16.396 bonds (distance) P-C4' energy: -17.371 flat angles C4'-P-C4' energy: -17.491 flat angles P-C4'-P energy: -9.801 tors. eta vs tors. theta energy: -15.400 Dist. restrs. and SS energy: 1.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -231.622962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.622962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.199046 (E_RNA) where: Base-Base interactions energy: -164.813 where: short stacking energy: -65.178 Base-Backbone interact. energy: 1.136 local terms energy: -69.521552 where: bonds (distance) C4'-P energy: -10.955 bonds (distance) P-C4' energy: -15.617 flat angles C4'-P-C4' energy: -18.223 flat angles P-C4'-P energy: -9.564 tors. eta vs tors. theta energy: -15.163 Dist. restrs. and SS energy: 1.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -190.837570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.837570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.841723 (E_RNA) where: Base-Base interactions energy: -118.001 where: short stacking energy: -61.336 Base-Backbone interact. energy: -0.819 local terms energy: -72.021979 where: bonds (distance) C4'-P energy: -15.257 bonds (distance) P-C4' energy: -16.591 flat angles C4'-P-C4' energy: -14.031 flat angles P-C4'-P energy: -10.559 tors. eta vs tors. theta energy: -15.585 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: 4, replica: 9 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -172.563172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.563172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.652236 (E_RNA) where: Base-Base interactions energy: -98.275 where: short stacking energy: -51.360 Base-Backbone interact. energy: -0.422 local terms energy: -73.955534 where: bonds (distance) C4'-P energy: -16.220 bonds (distance) P-C4' energy: -16.427 flat angles C4'-P-C4' energy: -17.124 flat angles P-C4'-P energy: -10.075 tors. eta vs tors. theta energy: -14.110 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -163.576453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.576453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.067109 (E_RNA) where: Base-Base interactions energy: -103.332 where: short stacking energy: -49.627 Base-Backbone interact. energy: -0.048 local terms energy: -60.687746 where: bonds (distance) C4'-P energy: -15.766 bonds (distance) P-C4' energy: -16.592 flat angles C4'-P-C4' energy: -14.500 flat angles P-C4'-P energy: -4.015 tors. eta vs tors. theta energy: -9.815 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -145.223830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.223830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.223830 (E_RNA) where: Base-Base interactions energy: -83.846 where: short stacking energy: -48.734 Base-Backbone interact. energy: -0.888 local terms energy: -60.489735 where: bonds (distance) C4'-P energy: -9.912 bonds (distance) P-C4' energy: -14.770 flat angles C4'-P-C4' energy: -14.692 flat angles P-C4'-P energy: -11.612 tors. eta vs tors. theta energy: -9.503 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: 7, replica: 7 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -130.960971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.960971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.130349 (E_RNA) where: Base-Base interactions energy: -79.009 where: short stacking energy: -39.147 Base-Backbone interact. energy: -0.061 local terms energy: -52.060777 where: bonds (distance) C4'-P energy: -10.838 bonds (distance) P-C4' energy: -16.668 flat angles C4'-P-C4' energy: -12.121 flat angles P-C4'-P energy: -5.449 tors. eta vs tors. theta energy: -6.985 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: 8, replica: 6 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -151.522564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.522564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.688980 (E_RNA) where: Base-Base interactions energy: -91.650 where: short stacking energy: -46.747 Base-Backbone interact. energy: -0.025 local terms energy: -60.013614 where: bonds (distance) C4'-P energy: -17.558 bonds (distance) P-C4' energy: -11.768 flat angles C4'-P-C4' energy: -10.486 flat angles P-C4'-P energy: -11.273 tors. eta vs tors. theta energy: -8.930 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -115.834647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.834647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.834647 (E_RNA) where: Base-Base interactions energy: -70.042 where: short stacking energy: -28.702 Base-Backbone interact. energy: -0.238 local terms energy: -45.555109 where: bonds (distance) C4'-P energy: -15.998 bonds (distance) P-C4' energy: -13.661 flat angles C4'-P-C4' energy: -8.689 flat angles P-C4'-P energy: -3.191 tors. eta vs tors. theta energy: -4.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -135.442070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.442070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.825319 (E_RNA) where: Base-Base interactions energy: -67.774 where: short stacking energy: -31.074 Base-Backbone interact. energy: -0.270 local terms energy: -69.781713 where: bonds (distance) C4'-P energy: -15.571 bonds (distance) P-C4' energy: -14.920 flat angles C4'-P-C4' energy: -17.468 flat angles P-C4'-P energy: -10.289 tors. eta vs tors. theta energy: -11.534 Dist. restrs. and SS energy: 2.383 (S_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: 324 Temperature: 0.900000 Total energy: -237.525616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.525616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.601223 (E_RNA) where: Base-Base interactions energy: -156.915 where: short stacking energy: -65.455 Base-Backbone interact. energy: -0.240 local terms energy: -82.446366 where: bonds (distance) C4'-P energy: -17.583 bonds (distance) P-C4' energy: -17.576 flat angles C4'-P-C4' energy: -18.153 flat angles P-C4'-P energy: -12.087 tors. eta vs tors. theta energy: -17.047 Dist. restrs. and SS energy: 2.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -228.757057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.757057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.484360 (E_RNA) where: Base-Base interactions energy: -158.430 where: short stacking energy: -66.288 Base-Backbone interact. energy: 0.252 local terms energy: -72.306191 where: bonds (distance) C4'-P energy: -14.241 bonds (distance) P-C4' energy: -17.520 flat angles C4'-P-C4' energy: -17.879 flat angles P-C4'-P energy: -10.218 tors. eta vs tors. theta energy: -12.448 Dist. restrs. and SS energy: 1.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -149.972785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.972785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.071172 (E_RNA) where: Base-Base interactions energy: -79.059 where: short stacking energy: -45.332 Base-Backbone interact. energy: -0.701 local terms energy: -70.311205 where: bonds (distance) C4'-P energy: -14.183 bonds (distance) P-C4' energy: -17.767 flat angles C4'-P-C4' energy: -14.132 flat angles P-C4'-P energy: -11.184 tors. eta vs tors. theta energy: -13.045 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: 4, replica: 5 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -179.863733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.863733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.883930 (E_RNA) where: Base-Base interactions energy: -115.286 where: short stacking energy: -51.817 Base-Backbone interact. energy: 1.184 local terms energy: -65.781246 where: bonds (distance) C4'-P energy: -14.931 bonds (distance) P-C4' energy: -9.716 flat angles C4'-P-C4' energy: -17.219 flat angles P-C4'-P energy: -10.129 tors. eta vs tors. theta energy: -13.787 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: 4 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -160.308664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.308664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.324877 (E_RNA) where: Base-Base interactions energy: -86.588 where: short stacking energy: -47.044 Base-Backbone interact. energy: 0.884 local terms energy: -74.621281 where: bonds (distance) C4'-P energy: -15.882 bonds (distance) P-C4' energy: -15.726 flat angles C4'-P-C4' energy: -17.785 flat angles P-C4'-P energy: -11.389 tors. eta vs tors. theta energy: -13.839 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: 8 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -166.592240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.592240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.649075 (E_RNA) where: Base-Base interactions energy: -110.149 where: short stacking energy: -48.655 Base-Backbone interact. energy: -0.754 local terms energy: -55.746360 where: bonds (distance) C4'-P energy: -14.569 bonds (distance) P-C4' energy: -17.269 flat angles C4'-P-C4' energy: -12.327 flat angles P-C4'-P energy: -3.826 tors. eta vs tors. theta energy: -7.756 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: 6 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -134.802945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.802945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.938038 (E_RNA) where: Base-Base interactions energy: -79.746 where: short stacking energy: -37.368 Base-Backbone interact. energy: -0.886 local terms energy: -54.306706 where: bonds (distance) C4'-P energy: -17.401 bonds (distance) P-C4' energy: -14.529 flat angles C4'-P-C4' energy: -9.046 flat angles P-C4'-P energy: -10.012 tors. eta vs tors. theta energy: -3.320 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: 324 Temperature: 1.250000 Total energy: -118.034254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.034254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.115055 (E_RNA) where: Base-Base interactions energy: -65.432 where: short stacking energy: -25.590 Base-Backbone interact. energy: 1.587 local terms energy: -54.270596 where: bonds (distance) C4'-P energy: -14.043 bonds (distance) P-C4' energy: -17.318 flat angles C4'-P-C4' energy: -13.860 flat angles P-C4'-P energy: -7.308 tors. eta vs tors. theta energy: -1.741 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: 1 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -124.497158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.497158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.497158 (E_RNA) where: Base-Base interactions energy: -70.424 where: short stacking energy: -37.897 Base-Backbone interact. energy: 0.063 local terms energy: -54.135335 where: bonds (distance) C4'-P energy: -16.574 bonds (distance) P-C4' energy: -12.729 flat angles C4'-P-C4' energy: -13.753 flat angles P-C4'-P energy: -8.177 tors. eta vs tors. theta energy: -2.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -119.278320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.278320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.278320 (E_RNA) where: Base-Base interactions energy: -71.339 where: short stacking energy: -34.005 Base-Backbone interact. energy: -0.051 local terms energy: -47.888114 where: bonds (distance) C4'-P energy: -15.028 bonds (distance) P-C4' energy: -10.679 flat angles C4'-P-C4' energy: -10.048 flat angles P-C4'-P energy: -10.621 tors. eta vs tors. theta energy: -1.513 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: 1, replica: 10 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -239.282877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.282877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.123732 (E_RNA) where: Base-Base interactions energy: -168.130 where: short stacking energy: -61.661 Base-Backbone interact. energy: -0.257 local terms energy: -72.737561 where: bonds (distance) C4'-P energy: -12.880 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -15.886 flat angles P-C4'-P energy: -6.507 tors. eta vs tors. theta energy: -18.391 Dist. restrs. and SS energy: 1.841 (S_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: -221.807101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.807101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.955959 (E_RNA) where: Base-Base interactions energy: -157.814 where: short stacking energy: -60.835 Base-Backbone interact. energy: -0.307 local terms energy: -65.834335 where: bonds (distance) C4'-P energy: -16.730 bonds (distance) P-C4' energy: -11.691 flat angles C4'-P-C4' energy: -14.037 flat angles P-C4'-P energy: -9.299 tors. eta vs tors. theta energy: -14.079 Dist. restrs. and SS energy: 2.149 (S_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: 325 Temperature: 1.000000 Total energy: -176.177981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.177981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.177981 (E_RNA) where: Base-Base interactions energy: -106.531 where: short stacking energy: -52.974 Base-Backbone interact. energy: -1.115 local terms energy: -68.531589 where: bonds (distance) C4'-P energy: -16.528 bonds (distance) P-C4' energy: -13.215 flat angles C4'-P-C4' energy: -14.781 flat angles P-C4'-P energy: -10.854 tors. eta vs tors. theta energy: -13.154 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: 4, replica: 4 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -159.479976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.479976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.479976 (E_RNA) where: Base-Base interactions energy: -89.387 where: short stacking energy: -47.858 Base-Backbone interact. energy: -0.170 local terms energy: -69.922832 where: bonds (distance) C4'-P energy: -16.001 bonds (distance) P-C4' energy: -16.816 flat angles C4'-P-C4' energy: -16.616 flat angles P-C4'-P energy: -9.005 tors. eta vs tors. theta energy: -11.485 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: 5, replica: 5 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -183.161480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.161480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.161480 (E_RNA) where: Base-Base interactions energy: -117.229 where: short stacking energy: -56.126 Base-Backbone interact. energy: -0.295 local terms energy: -65.638268 where: bonds (distance) C4'-P energy: -14.387 bonds (distance) P-C4' energy: -14.329 flat angles C4'-P-C4' energy: -15.164 flat angles P-C4'-P energy: -6.892 tors. eta vs tors. theta energy: -14.866 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: 6, replica: 6 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -144.538321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.538321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.538321 (E_RNA) where: Base-Base interactions energy: -87.695 where: short stacking energy: -43.861 Base-Backbone interact. energy: -0.837 local terms energy: -56.006378 where: bonds (distance) C4'-P energy: -12.565 bonds (distance) P-C4' energy: -18.161 flat angles C4'-P-C4' energy: -13.046 flat angles P-C4'-P energy: -5.648 tors. eta vs tors. theta energy: -6.586 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: 7, replica: 8 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -143.705651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.705651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.708046 (E_RNA) where: Base-Base interactions energy: -87.557 where: short stacking energy: -38.545 Base-Backbone interact. energy: -0.395 local terms energy: -55.756183 where: bonds (distance) C4'-P energy: -11.859 bonds (distance) P-C4' energy: -13.868 flat angles C4'-P-C4' energy: -15.594 flat angles P-C4'-P energy: -10.194 tors. eta vs tors. theta energy: -4.240 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: 7 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -121.384166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.384166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.392168 (E_RNA) where: Base-Base interactions energy: -68.826 where: short stacking energy: -29.262 Base-Backbone interact. energy: -0.270 local terms energy: -53.295855 where: bonds (distance) C4'-P energy: -16.576 bonds (distance) P-C4' energy: -16.329 flat angles C4'-P-C4' energy: -13.649 flat angles P-C4'-P energy: -7.734 tors. eta vs tors. theta energy: 0.992 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -126.750585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.750585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.802258 (E_RNA) where: Base-Base interactions energy: -73.793 where: short stacking energy: -38.716 Base-Backbone interact. energy: -0.729 local terms energy: -52.280544 where: bonds (distance) C4'-P energy: -9.939 bonds (distance) P-C4' energy: -12.065 flat angles C4'-P-C4' energy: -13.043 flat angles P-C4'-P energy: -10.773 tors. eta vs tors. theta energy: -6.461 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: 2 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -109.408295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.408295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.744110 (E_RNA) where: Base-Base interactions energy: -50.880 where: short stacking energy: -32.199 Base-Backbone interact. energy: -0.117 local terms energy: -58.747084 where: bonds (distance) C4'-P energy: -13.621 bonds (distance) P-C4' energy: -11.019 flat angles C4'-P-C4' energy: -14.838 flat angles P-C4'-P energy: -14.707 tors. eta vs tors. theta energy: -4.561 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: 10 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -231.871631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.871631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.825327 (E_RNA) where: Base-Base interactions energy: -158.001 where: short stacking energy: -63.669 Base-Backbone interact. energy: 0.881 local terms energy: -75.705673 where: bonds (distance) C4'-P energy: -13.957 bonds (distance) P-C4' energy: -15.933 flat angles C4'-P-C4' energy: -15.369 flat angles P-C4'-P energy: -13.938 tors. eta vs tors. theta energy: -16.509 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -230.714452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.714452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.199801 (E_RNA) where: Base-Base interactions energy: -162.155 where: short stacking energy: -59.990 Base-Backbone interact. energy: -0.397 local terms energy: -69.647799 where: bonds (distance) C4'-P energy: -12.657 bonds (distance) P-C4' energy: -19.316 flat angles C4'-P-C4' energy: -14.173 flat angles P-C4'-P energy: -9.256 tors. eta vs tors. theta energy: -14.246 Dist. restrs. and SS energy: 1.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -168.975902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.975902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.975902 (E_RNA) where: Base-Base interactions energy: -97.067 where: short stacking energy: -54.900 Base-Backbone interact. energy: -0.222 local terms energy: -71.687176 where: bonds (distance) C4'-P energy: -16.722 bonds (distance) P-C4' energy: -15.309 flat angles C4'-P-C4' energy: -16.743 flat angles P-C4'-P energy: -9.441 tors. eta vs tors. theta energy: -13.472 Dist. restrs. and SS energy: 0.000 (S_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: 326 Temperature: 1.050000 Total energy: -192.644487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.644487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.707222 (E_RNA) where: Base-Base interactions energy: -124.769 where: short stacking energy: -45.126 Base-Backbone interact. energy: -0.163 local terms energy: -67.774410 where: bonds (distance) C4'-P energy: -16.389 bonds (distance) P-C4' energy: -16.854 flat angles C4'-P-C4' energy: -15.693 flat angles P-C4'-P energy: -9.609 tors. eta vs tors. theta energy: -9.229 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: 5 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -155.613670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.613670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.563321 (E_RNA) where: Base-Base interactions energy: -92.135 where: short stacking energy: -48.126 Base-Backbone interact. energy: -0.032 local terms energy: -64.396470 where: bonds (distance) C4'-P energy: -15.512 bonds (distance) P-C4' energy: -15.473 flat angles C4'-P-C4' energy: -14.940 flat angles P-C4'-P energy: -9.224 tors. eta vs tors. theta energy: -9.249 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -156.548630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.548630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.548630 (E_RNA) where: Base-Base interactions energy: -103.227 where: short stacking energy: -39.343 Base-Backbone interact. energy: 0.608 local terms energy: -53.929820 where: bonds (distance) C4'-P energy: -12.896 bonds (distance) P-C4' energy: -10.502 flat angles C4'-P-C4' energy: -14.219 flat angles P-C4'-P energy: -8.619 tors. eta vs tors. theta energy: -7.694 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: 7, replica: 8 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -153.872794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.872794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.874616 (E_RNA) where: Base-Base interactions energy: -98.740 where: short stacking energy: -40.262 Base-Backbone interact. energy: -0.234 local terms energy: -54.900510 where: bonds (distance) C4'-P energy: -12.864 bonds (distance) P-C4' energy: -7.435 flat angles C4'-P-C4' energy: -17.036 flat angles P-C4'-P energy: -11.314 tors. eta vs tors. theta energy: -6.252 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: 7 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -142.254701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.254701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.254701 (E_RNA) where: Base-Base interactions energy: -80.066 where: short stacking energy: -42.226 Base-Backbone interact. energy: 0.724 local terms energy: -62.912420 where: bonds (distance) C4'-P energy: -10.215 bonds (distance) P-C4' energy: -16.405 flat angles C4'-P-C4' energy: -14.660 flat angles P-C4'-P energy: -9.548 tors. eta vs tors. theta energy: -12.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -117.243356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.243356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.992217 (E_RNA) where: Base-Base interactions energy: -64.680 where: short stacking energy: -31.871 Base-Backbone interact. energy: -0.077 local terms energy: -53.235186 where: bonds (distance) C4'-P energy: -16.436 bonds (distance) P-C4' energy: -12.024 flat angles C4'-P-C4' energy: -13.427 flat angles P-C4'-P energy: -6.074 tors. eta vs tors. theta energy: -5.274 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -138.126102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.126102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.236657 (E_RNA) where: Base-Base interactions energy: -79.248 where: short stacking energy: -38.964 Base-Backbone interact. energy: -0.059 local terms energy: -58.930066 where: bonds (distance) C4'-P energy: -15.582 bonds (distance) P-C4' energy: -15.174 flat angles C4'-P-C4' energy: -17.722 flat angles P-C4'-P energy: -4.143 tors. eta vs tors. theta energy: -6.309 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: 10 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -234.166638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.166638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.680905 (E_RNA) where: Base-Base interactions energy: -155.500 where: short stacking energy: -68.054 Base-Backbone interact. energy: -0.239 local terms energy: -79.942283 where: bonds (distance) C4'-P energy: -16.076 bonds (distance) P-C4' energy: -16.955 flat angles C4'-P-C4' energy: -16.665 flat angles P-C4'-P energy: -12.166 tors. eta vs tors. theta energy: -18.079 Dist. restrs. and SS energy: 1.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -233.549019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.549019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.389209 (E_RNA) where: Base-Base interactions energy: -158.774 where: short stacking energy: -56.678 Base-Backbone interact. energy: -0.299 local terms energy: -76.315486 where: bonds (distance) C4'-P energy: -17.048 bonds (distance) P-C4' energy: -16.805 flat angles C4'-P-C4' energy: -15.754 flat angles P-C4'-P energy: -10.608 tors. eta vs tors. theta energy: -16.100 Dist. restrs. and SS energy: 1.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -189.453027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.453027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.453027 (E_RNA) where: Base-Base interactions energy: -126.896 where: short stacking energy: -55.467 Base-Backbone interact. energy: -0.073 local terms energy: -62.483822 where: bonds (distance) C4'-P energy: -16.203 bonds (distance) P-C4' energy: -15.318 flat angles C4'-P-C4' energy: -10.273 flat angles P-C4'-P energy: -8.463 tors. eta vs tors. theta energy: -12.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -190.318275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.318275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.083450 (E_RNA) where: Base-Base interactions energy: -130.298 where: short stacking energy: -45.423 Base-Backbone interact. energy: -0.019 local terms energy: -62.766392 where: bonds (distance) C4'-P energy: -14.403 bonds (distance) P-C4' energy: -14.355 flat angles C4'-P-C4' energy: -13.686 flat angles P-C4'-P energy: -9.409 tors. eta vs tors. theta energy: -10.914 Dist. restrs. and SS energy: 2.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -189.413658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.413658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.465738 (E_RNA) where: Base-Base interactions energy: -122.674 where: short stacking energy: -52.979 Base-Backbone interact. energy: -1.024 local terms energy: -65.767752 where: bonds (distance) C4'-P energy: -11.609 bonds (distance) P-C4' energy: -16.362 flat angles C4'-P-C4' energy: -14.984 flat angles P-C4'-P energy: -9.616 tors. eta vs tors. theta energy: -13.196 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -154.442541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.442541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.529772 (E_RNA) where: Base-Base interactions energy: -92.981 where: short stacking energy: -40.023 Base-Backbone interact. energy: -0.319 local terms energy: -61.230070 where: bonds (distance) C4'-P energy: -15.845 bonds (distance) P-C4' energy: -18.126 flat angles C4'-P-C4' energy: -12.229 flat angles P-C4'-P energy: -7.549 tors. eta vs tors. theta energy: -7.482 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: 7, replica: 8 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -152.755312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.755312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.755312 (E_RNA) where: Base-Base interactions energy: -95.252 where: short stacking energy: -39.972 Base-Backbone interact. energy: -0.092 local terms energy: -57.411330 where: bonds (distance) C4'-P energy: -14.206 bonds (distance) P-C4' energy: -16.628 flat angles C4'-P-C4' energy: -7.583 flat angles P-C4'-P energy: -9.736 tors. eta vs tors. theta energy: -9.259 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: 8, replica: 7 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -139.830846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.830846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.830846 (E_RNA) where: Base-Base interactions energy: -76.396 where: short stacking energy: -34.555 Base-Backbone interact. energy: -0.170 local terms energy: -63.265433 where: bonds (distance) C4'-P energy: -16.564 bonds (distance) P-C4' energy: -15.830 flat angles C4'-P-C4' energy: -13.762 flat angles P-C4'-P energy: -11.572 tors. eta vs tors. theta energy: -5.537 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: 9, replica: 2 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -128.572478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.572478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.160462 (E_RNA) where: Base-Base interactions energy: -80.012 where: short stacking energy: -40.837 Base-Backbone interact. energy: -0.702 local terms energy: -51.446230 where: bonds (distance) C4'-P energy: -14.676 bonds (distance) P-C4' energy: -15.462 flat angles C4'-P-C4' energy: -13.219 flat angles P-C4'-P energy: -3.615 tors. eta vs tors. theta energy: -4.475 Dist. restrs. and SS energy: 3.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -132.473648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.473648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.659754 (E_RNA) where: Base-Base interactions energy: -76.673 where: short stacking energy: -44.949 Base-Backbone interact. energy: -0.080 local terms energy: -55.906917 where: bonds (distance) C4'-P energy: -12.011 bonds (distance) P-C4' energy: -17.333 flat angles C4'-P-C4' energy: -12.091 flat angles P-C4'-P energy: -7.424 tors. eta vs tors. theta energy: -7.049 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -229.397496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.397496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.323775 (E_RNA) where: Base-Base interactions energy: -152.140 where: short stacking energy: -64.852 Base-Backbone interact. energy: 0.316 local terms energy: -78.499666 where: bonds (distance) C4'-P energy: -15.778 bonds (distance) P-C4' energy: -14.984 flat angles C4'-P-C4' energy: -16.928 flat angles P-C4'-P energy: -12.475 tors. eta vs tors. theta energy: -18.335 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -222.196384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.196384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.740762 (E_RNA) where: Base-Base interactions energy: -154.155 where: short stacking energy: -53.721 Base-Backbone interact. energy: -0.322 local terms energy: -69.263812 where: bonds (distance) C4'-P energy: -15.795 bonds (distance) P-C4' energy: -15.904 flat angles C4'-P-C4' energy: -15.763 flat angles P-C4'-P energy: -10.362 tors. eta vs tors. theta energy: -11.440 Dist. restrs. and SS energy: 1.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -188.085761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.085761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.085761 (E_RNA) where: Base-Base interactions energy: -125.242 where: short stacking energy: -53.814 Base-Backbone interact. energy: -0.020 local terms energy: -62.823541 where: bonds (distance) C4'-P energy: -12.305 bonds (distance) P-C4' energy: -13.427 flat angles C4'-P-C4' energy: -11.822 flat angles P-C4'-P energy: -11.167 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: 4, replica: 9 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -153.609808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.609808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.639741 (E_RNA) where: Base-Base interactions energy: -87.281 where: short stacking energy: -45.254 Base-Backbone interact. energy: -0.225 local terms energy: -66.133446 where: bonds (distance) C4'-P energy: -17.045 bonds (distance) P-C4' energy: -17.256 flat angles C4'-P-C4' energy: -17.080 flat angles P-C4'-P energy: -4.056 tors. eta vs tors. theta energy: -10.696 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -173.173894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.173894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.252750 (E_RNA) where: Base-Base interactions energy: -109.180 where: short stacking energy: -47.440 Base-Backbone interact. energy: -0.030 local terms energy: -64.043350 where: bonds (distance) C4'-P energy: -17.035 bonds (distance) P-C4' energy: -15.401 flat angles C4'-P-C4' energy: -14.088 flat angles P-C4'-P energy: -7.379 tors. eta vs tors. theta energy: -10.139 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: 328 Temperature: 1.150000 Total energy: -134.225143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.225143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.225143 (E_RNA) where: Base-Base interactions energy: -72.137 where: short stacking energy: -31.725 Base-Backbone interact. energy: 0.109 local terms energy: -62.197447 where: bonds (distance) C4'-P energy: -16.469 bonds (distance) P-C4' energy: -17.205 flat angles C4'-P-C4' energy: -16.228 flat angles P-C4'-P energy: -8.700 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: 7, replica: 7 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -149.179616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.179616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.237279 (E_RNA) where: Base-Base interactions energy: -81.176 where: short stacking energy: -41.054 Base-Backbone interact. energy: 0.087 local terms energy: -68.148287 where: bonds (distance) C4'-P energy: -15.969 bonds (distance) P-C4' energy: -14.398 flat angles C4'-P-C4' energy: -16.241 flat angles P-C4'-P energy: -10.522 tors. eta vs tors. theta energy: -11.018 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -149.361537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.361537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.512412 (E_RNA) where: Base-Base interactions energy: -82.622 where: short stacking energy: -39.673 Base-Backbone interact. energy: -1.012 local terms energy: -65.878767 where: bonds (distance) C4'-P energy: -16.221 bonds (distance) P-C4' energy: -15.579 flat angles C4'-P-C4' energy: -15.731 flat angles P-C4'-P energy: -8.761 tors. eta vs tors. theta energy: -9.587 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -131.286853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.286853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.286853 (E_RNA) where: Base-Base interactions energy: -78.904 where: short stacking energy: -38.393 Base-Backbone interact. energy: -0.165 local terms energy: -52.218249 where: bonds (distance) C4'-P energy: -9.716 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -13.567 flat angles P-C4'-P energy: -7.618 tors. eta vs tors. theta energy: -6.154 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: 10, replica: 2 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -123.081858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.081858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.120952 (E_RNA) where: Base-Base interactions energy: -64.834 where: short stacking energy: -29.468 Base-Backbone interact. energy: -0.158 local terms energy: -58.129456 where: bonds (distance) C4'-P energy: -15.340 bonds (distance) P-C4' energy: -17.366 flat angles C4'-P-C4' energy: -15.929 flat angles P-C4'-P energy: -7.102 tors. eta vs tors. theta energy: -2.392 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: 3 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -236.410600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.410600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.225805 (E_RNA) where: Base-Base interactions energy: -164.106 where: short stacking energy: -68.131 Base-Backbone interact. energy: 1.769 local terms energy: -74.888305 where: bonds (distance) C4'-P energy: -16.039 bonds (distance) P-C4' energy: -14.452 flat angles C4'-P-C4' energy: -15.297 flat angles P-C4'-P energy: -11.841 tors. eta vs tors. theta energy: -17.259 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -223.144328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.144328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.333679 (E_RNA) where: Base-Base interactions energy: -153.192 where: short stacking energy: -64.825 Base-Backbone interact. energy: -0.176 local terms energy: -70.966594 where: bonds (distance) C4'-P energy: -14.407 bonds (distance) P-C4' energy: -16.608 flat angles C4'-P-C4' energy: -16.364 flat angles P-C4'-P energy: -9.805 tors. eta vs tors. theta energy: -13.783 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -178.262576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.262576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.262576 (E_RNA) where: Base-Base interactions energy: -110.518 where: short stacking energy: -48.584 Base-Backbone interact. energy: -1.131 local terms energy: -66.614359 where: bonds (distance) C4'-P energy: -13.531 bonds (distance) P-C4' energy: -15.354 flat angles C4'-P-C4' energy: -16.652 flat angles P-C4'-P energy: -7.651 tors. eta vs tors. theta energy: -13.426 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: 9 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -151.082657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.082657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.131802 (E_RNA) where: Base-Base interactions energy: -96.204 where: short stacking energy: -44.885 Base-Backbone interact. energy: -0.154 local terms energy: -54.773452 where: bonds (distance) C4'-P energy: -13.393 bonds (distance) P-C4' energy: -15.483 flat angles C4'-P-C4' energy: -10.317 flat angles P-C4'-P energy: -6.801 tors. eta vs tors. theta energy: -8.779 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: 5 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -149.742800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.742800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.751771 (E_RNA) where: Base-Base interactions energy: -86.129 where: short stacking energy: -47.066 Base-Backbone interact. energy: -0.122 local terms energy: -63.500499 where: bonds (distance) C4'-P energy: -12.971 bonds (distance) P-C4' energy: -14.539 flat angles C4'-P-C4' energy: -12.384 flat angles P-C4'-P energy: -12.401 tors. eta vs tors. theta energy: -11.206 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: 6 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -159.888441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.888441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.174864 (E_RNA) where: Base-Base interactions energy: -104.761 where: short stacking energy: -36.674 Base-Backbone interact. energy: 0.602 local terms energy: -56.016255 where: bonds (distance) C4'-P energy: -11.185 bonds (distance) P-C4' energy: -13.911 flat angles C4'-P-C4' energy: -12.926 flat angles P-C4'-P energy: -12.075 tors. eta vs tors. theta energy: -5.920 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: 7, replica: 7 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -145.874178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.874178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.874178 (E_RNA) where: Base-Base interactions energy: -86.053 where: short stacking energy: -46.996 Base-Backbone interact. energy: -0.077 local terms energy: -59.743656 where: bonds (distance) C4'-P energy: -14.731 bonds (distance) P-C4' energy: -14.057 flat angles C4'-P-C4' energy: -14.643 flat angles P-C4'-P energy: -8.338 tors. eta vs tors. theta energy: -7.974 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: 8, replica: 8 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -151.476475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.476475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.529669 (E_RNA) where: Base-Base interactions energy: -87.336 where: short stacking energy: -36.029 Base-Backbone interact. energy: -0.489 local terms energy: -63.704824 where: bonds (distance) C4'-P energy: -14.733 bonds (distance) P-C4' energy: -15.553 flat angles C4'-P-C4' energy: -13.106 flat angles P-C4'-P energy: -12.815 tors. eta vs tors. theta energy: -7.498 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: 1 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -161.565205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.565205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.649613 (E_RNA) where: Base-Base interactions energy: -94.754 where: short stacking energy: -47.815 Base-Backbone interact. energy: -0.106 local terms energy: -66.789852 where: bonds (distance) C4'-P energy: -14.019 bonds (distance) P-C4' energy: -20.044 flat angles C4'-P-C4' energy: -11.271 flat angles P-C4'-P energy: -7.049 tors. eta vs tors. theta energy: -14.407 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: 2 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -115.171809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.171809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.197931 (E_RNA) where: Base-Base interactions energy: -66.412 where: short stacking energy: -28.196 Base-Backbone interact. energy: -0.107 local terms energy: -48.678707 where: bonds (distance) C4'-P energy: -18.068 bonds (distance) P-C4' energy: -17.112 flat angles C4'-P-C4' energy: -8.500 flat angles P-C4'-P energy: -2.415 tors. eta vs tors. theta energy: -2.583 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: 10 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -224.918549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.918549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.146676 (E_RNA) where: Base-Base interactions energy: -160.038 where: short stacking energy: -68.818 Base-Backbone interact. energy: 0.347 local terms energy: -67.455142 where: bonds (distance) C4'-P energy: -14.619 bonds (distance) P-C4' energy: -14.084 flat angles C4'-P-C4' energy: -13.445 flat angles P-C4'-P energy: -9.061 tors. eta vs tors. theta energy: -16.247 Dist. restrs. and SS energy: 2.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -230.532968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.532968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.268852 (E_RNA) where: Base-Base interactions energy: -156.113 where: short stacking energy: -64.605 Base-Backbone interact. energy: 0.378 local terms energy: -76.534678 where: bonds (distance) C4'-P energy: -16.446 bonds (distance) P-C4' energy: -14.380 flat angles C4'-P-C4' energy: -16.598 flat angles P-C4'-P energy: -11.566 tors. eta vs tors. theta energy: -17.544 Dist. restrs. and SS energy: 1.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -198.070740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.070740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.077854 (E_RNA) where: Base-Base interactions energy: -128.794 where: short stacking energy: -55.711 Base-Backbone interact. energy: -0.691 local terms energy: -68.592418 where: bonds (distance) C4'-P energy: -15.260 bonds (distance) P-C4' energy: -13.907 flat angles C4'-P-C4' energy: -17.223 flat angles P-C4'-P energy: -9.524 tors. eta vs tors. theta energy: -12.678 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: 330 Temperature: 1.050000 Total energy: -166.073627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.073627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.115129 (E_RNA) where: Base-Base interactions energy: -100.509 where: short stacking energy: -53.841 Base-Backbone interact. energy: -0.393 local terms energy: -65.213176 where: bonds (distance) C4'-P energy: -12.813 bonds (distance) P-C4' energy: -14.079 flat angles C4'-P-C4' energy: -14.812 flat angles P-C4'-P energy: -12.107 tors. eta vs tors. theta energy: -11.401 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: 330 Temperature: 1.100000 Total energy: -149.920222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.920222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.920222 (E_RNA) where: Base-Base interactions energy: -91.479 where: short stacking energy: -47.620 Base-Backbone interact. energy: -0.152 local terms energy: -58.288983 where: bonds (distance) C4'-P energy: -11.645 bonds (distance) P-C4' energy: -18.429 flat angles C4'-P-C4' energy: -10.432 flat angles P-C4'-P energy: -9.755 tors. eta vs tors. theta energy: -8.028 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: 6, replica: 5 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -171.969166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.969166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.975267 (E_RNA) where: Base-Base interactions energy: -105.287 where: short stacking energy: -48.615 Base-Backbone interact. energy: 0.547 local terms energy: -67.234796 where: bonds (distance) C4'-P energy: -14.789 bonds (distance) P-C4' energy: -13.613 flat angles C4'-P-C4' energy: -16.506 flat angles P-C4'-P energy: -10.771 tors. eta vs tors. theta energy: -11.556 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -152.539407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.539407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.557100 (E_RNA) where: Base-Base interactions energy: -88.567 where: short stacking energy: -42.797 Base-Backbone interact. energy: -0.155 local terms energy: -63.834616 where: bonds (distance) C4'-P energy: -16.977 bonds (distance) P-C4' energy: -14.323 flat angles C4'-P-C4' energy: -12.861 flat angles P-C4'-P energy: -7.958 tors. eta vs tors. theta energy: -11.715 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: 330 Temperature: 1.250000 Total energy: -146.791389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.791389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.791389 (E_RNA) where: Base-Base interactions energy: -88.579 where: short stacking energy: -46.733 Base-Backbone interact. energy: -0.108 local terms energy: -58.104795 where: bonds (distance) C4'-P energy: -12.247 bonds (distance) P-C4' energy: -13.990 flat angles C4'-P-C4' energy: -12.687 flat angles P-C4'-P energy: -7.587 tors. eta vs tors. theta energy: -11.593 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: 2 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -103.068619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.068619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.225519 (E_RNA) where: Base-Base interactions energy: -42.691 where: short stacking energy: -20.551 Base-Backbone interact. energy: -0.244 local terms energy: -60.289884 where: bonds (distance) C4'-P energy: -15.041 bonds (distance) P-C4' energy: -15.763 flat angles C4'-P-C4' energy: -14.347 flat angles P-C4'-P energy: -8.492 tors. eta vs tors. theta energy: -6.647 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: 1 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -126.590251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.590251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.596996 (E_RNA) where: Base-Base interactions energy: -79.965 where: short stacking energy: -31.063 Base-Backbone interact. energy: -0.137 local terms energy: -46.495264 where: bonds (distance) C4'-P energy: -8.801 bonds (distance) P-C4' energy: -18.555 flat angles C4'-P-C4' energy: -9.942 flat angles P-C4'-P energy: -6.765 tors. eta vs tors. theta energy: -2.432 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: 10 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -235.488920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.488920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.640539 (E_RNA) where: Base-Base interactions energy: -159.174 where: short stacking energy: -65.376 Base-Backbone interact. energy: -0.506 local terms energy: -76.960884 where: bonds (distance) C4'-P energy: -17.741 bonds (distance) P-C4' energy: -16.142 flat angles C4'-P-C4' energy: -13.144 flat angles P-C4'-P energy: -8.970 tors. eta vs tors. theta energy: -20.964 Dist. restrs. and SS energy: 1.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -225.342099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.342099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.743665 (E_RNA) where: Base-Base interactions energy: -159.857 where: short stacking energy: -63.229 Base-Backbone interact. energy: -0.051 local terms energy: -66.836059 where: bonds (distance) C4'-P energy: -14.097 bonds (distance) P-C4' energy: -14.325 flat angles C4'-P-C4' energy: -15.184 flat angles P-C4'-P energy: -7.352 tors. eta vs tors. theta energy: -15.878 Dist. restrs. and SS energy: 1.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -185.460500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.460500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.460500 (E_RNA) where: Base-Base interactions energy: -116.450 where: short stacking energy: -57.419 Base-Backbone interact. energy: -0.366 local terms energy: -68.643717 where: bonds (distance) C4'-P energy: -13.390 bonds (distance) P-C4' energy: -15.773 flat angles C4'-P-C4' energy: -17.723 flat angles P-C4'-P energy: -9.322 tors. eta vs tors. theta energy: -12.436 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: 4, replica: 6 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -166.162393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.162393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.215333 (E_RNA) where: Base-Base interactions energy: -98.997 where: short stacking energy: -54.273 Base-Backbone interact. energy: -0.135 local terms energy: -67.084103 where: bonds (distance) C4'-P energy: -17.455 bonds (distance) P-C4' energy: -13.487 flat angles C4'-P-C4' energy: -16.575 flat angles P-C4'-P energy: -8.169 tors. eta vs tors. theta energy: -11.399 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -159.006048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.006048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.006048 (E_RNA) where: Base-Base interactions energy: -98.689 where: short stacking energy: -52.015 Base-Backbone interact. energy: 1.947 local terms energy: -62.264208 where: bonds (distance) C4'-P energy: -15.634 bonds (distance) P-C4' energy: -11.944 flat angles C4'-P-C4' energy: -14.319 flat angles P-C4'-P energy: -7.645 tors. eta vs tors. theta energy: -12.723 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -145.464154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.464154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.464154 (E_RNA) where: Base-Base interactions energy: -84.875 where: short stacking energy: -37.994 Base-Backbone interact. energy: -0.212 local terms energy: -60.377010 where: bonds (distance) C4'-P energy: -14.711 bonds (distance) P-C4' energy: -11.412 flat angles C4'-P-C4' energy: -15.476 flat angles P-C4'-P energy: -13.024 tors. eta vs tors. theta energy: -5.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -171.598047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.598047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.598047 (E_RNA) where: Base-Base interactions energy: -104.202 where: short stacking energy: -43.866 Base-Backbone interact. energy: -0.165 local terms energy: -67.231531 where: bonds (distance) C4'-P energy: -16.576 bonds (distance) P-C4' energy: -17.061 flat angles C4'-P-C4' energy: -12.648 flat angles P-C4'-P energy: -10.656 tors. eta vs tors. theta energy: -10.291 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: 8, replica: 7 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -145.400686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.400686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.437235 (E_RNA) where: Base-Base interactions energy: -91.892 where: short stacking energy: -41.005 Base-Backbone interact. energy: -0.041 local terms energy: -53.504436 where: bonds (distance) C4'-P energy: -11.448 bonds (distance) P-C4' energy: -10.385 flat angles C4'-P-C4' energy: -14.340 flat angles P-C4'-P energy: -8.002 tors. eta vs tors. theta energy: -9.330 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: 2 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -117.454144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.454144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.473370 (E_RNA) where: Base-Base interactions energy: -71.053 where: short stacking energy: -24.313 Base-Backbone interact. energy: 0.142 local terms energy: -46.562920 where: bonds (distance) C4'-P energy: -14.154 bonds (distance) P-C4' energy: -10.597 flat angles C4'-P-C4' energy: -14.944 flat angles P-C4'-P energy: -7.858 tors. eta vs tors. theta energy: 0.991 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -117.622710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.622710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.804514 (E_RNA) where: Base-Base interactions energy: -64.132 where: short stacking energy: -31.444 Base-Backbone interact. energy: -0.299 local terms energy: -53.373394 where: bonds (distance) C4'-P energy: -16.122 bonds (distance) P-C4' energy: -14.149 flat angles C4'-P-C4' energy: -10.286 flat angles P-C4'-P energy: -8.638 tors. eta vs tors. theta energy: -4.178 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -231.301152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.301152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.447849 (E_RNA) where: Base-Base interactions energy: -155.874 where: short stacking energy: -64.127 Base-Backbone interact. energy: -0.085 local terms energy: -77.489267 where: bonds (distance) C4'-P energy: -15.368 bonds (distance) P-C4' energy: -16.356 flat angles C4'-P-C4' energy: -16.715 flat angles P-C4'-P energy: -12.626 tors. eta vs tors. theta energy: -16.425 Dist. restrs. and SS energy: 2.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -232.383873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.383873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.498169 (E_RNA) where: Base-Base interactions energy: -158.370 where: short stacking energy: -65.361 Base-Backbone interact. energy: -0.759 local terms energy: -75.368827 where: bonds (distance) C4'-P energy: -15.951 bonds (distance) P-C4' energy: -16.179 flat angles C4'-P-C4' energy: -13.421 flat angles P-C4'-P energy: -13.668 tors. eta vs tors. theta energy: -16.149 Dist. restrs. and SS energy: 2.114 (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: 332 Temperature: 1.000000 Total energy: -185.070730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.070730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.690817 (E_RNA) where: Base-Base interactions energy: -117.487 where: short stacking energy: -55.732 Base-Backbone interact. energy: -0.317 local terms energy: -68.887350 where: bonds (distance) C4'-P energy: -17.409 bonds (distance) P-C4' energy: -16.196 flat angles C4'-P-C4' energy: -12.124 flat angles P-C4'-P energy: -9.312 tors. eta vs tors. theta energy: -13.846 Dist. restrs. and SS energy: 1.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -169.281078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.281078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.405325 (E_RNA) where: Base-Base interactions energy: -98.309 where: short stacking energy: -54.038 Base-Backbone interact. energy: -0.695 local terms energy: -70.401096 where: bonds (distance) C4'-P energy: -17.944 bonds (distance) P-C4' energy: -17.252 flat angles C4'-P-C4' energy: -13.405 flat angles P-C4'-P energy: -6.396 tors. eta vs tors. theta energy: -15.404 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: 9 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -168.788018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.788018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.868767 (E_RNA) where: Base-Base interactions energy: -101.133 where: short stacking energy: -48.235 Base-Backbone interact. energy: -0.254 local terms energy: -67.481306 where: bonds (distance) C4'-P energy: -15.124 bonds (distance) P-C4' energy: -17.738 flat angles C4'-P-C4' energy: -15.582 flat angles P-C4'-P energy: -2.383 tors. eta vs tors. theta energy: -16.655 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: 8 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -150.945149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.945149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.968679 (E_RNA) where: Base-Base interactions energy: -84.123 where: short stacking energy: -34.407 Base-Backbone interact. energy: -0.031 local terms energy: -66.813896 where: bonds (distance) C4'-P energy: -17.427 bonds (distance) P-C4' energy: -13.886 flat angles C4'-P-C4' energy: -12.162 flat angles P-C4'-P energy: -11.520 tors. eta vs tors. theta energy: -11.819 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: 7 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -154.326219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.326219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.706118 (E_RNA) where: Base-Base interactions energy: -99.329 where: short stacking energy: -53.733 Base-Backbone interact. energy: -0.011 local terms energy: -55.366949 where: bonds (distance) C4'-P energy: -14.825 bonds (distance) P-C4' energy: -6.895 flat angles C4'-P-C4' energy: -15.182 flat angles P-C4'-P energy: -4.741 tors. eta vs tors. theta energy: -13.724 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -151.560936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.560936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.753456 (E_RNA) where: Base-Base interactions energy: -95.704 where: short stacking energy: -42.645 Base-Backbone interact. energy: -0.573 local terms energy: -55.476769 where: bonds (distance) C4'-P energy: -13.265 bonds (distance) P-C4' energy: -13.749 flat angles C4'-P-C4' energy: -11.588 flat angles P-C4'-P energy: -8.181 tors. eta vs tors. theta energy: -8.694 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: 9, replica: 1 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -129.996574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.996574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.060575 (E_RNA) where: Base-Base interactions energy: -70.919 where: short stacking energy: -36.463 Base-Backbone interact. energy: -0.153 local terms energy: -58.988860 where: bonds (distance) C4'-P energy: -16.039 bonds (distance) P-C4' energy: -15.521 flat angles C4'-P-C4' energy: -7.967 flat angles P-C4'-P energy: -8.527 tors. eta vs tors. theta energy: -10.934 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: 2 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -130.847307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.847307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.520163 (E_RNA) where: Base-Base interactions energy: -79.690 where: short stacking energy: -40.395 Base-Backbone interact. energy: 1.672 local terms energy: -53.502178 where: bonds (distance) C4'-P energy: -18.448 bonds (distance) P-C4' energy: -7.247 flat angles C4'-P-C4' energy: -12.843 flat angles P-C4'-P energy: -9.113 tors. eta vs tors. theta energy: -5.852 Dist. restrs. and SS energy: 0.673 (S_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: 333 Temperature: 0.900000 Total energy: -236.279835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.279835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.124134 (E_RNA) where: Base-Base interactions energy: -162.146 where: short stacking energy: -65.979 Base-Backbone interact. energy: 1.283 local terms energy: -77.261508 where: bonds (distance) C4'-P energy: -16.975 bonds (distance) P-C4' energy: -15.560 flat angles C4'-P-C4' energy: -16.809 flat angles P-C4'-P energy: -11.015 tors. eta vs tors. theta energy: -16.903 Dist. restrs. and SS energy: 1.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -226.853166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.853166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.892488 (E_RNA) where: Base-Base interactions energy: -159.607 where: short stacking energy: -65.695 Base-Backbone interact. energy: 0.235 local terms energy: -69.520168 where: bonds (distance) C4'-P energy: -15.685 bonds (distance) P-C4' energy: -14.135 flat angles C4'-P-C4' energy: -14.303 flat angles P-C4'-P energy: -8.233 tors. eta vs tors. theta energy: -17.164 Dist. restrs. and SS energy: 2.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -201.352070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.352070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.359408 (E_RNA) where: Base-Base interactions energy: -140.352 where: short stacking energy: -52.149 Base-Backbone interact. energy: -0.523 local terms energy: -60.485151 where: bonds (distance) C4'-P energy: -13.592 bonds (distance) P-C4' energy: -18.787 flat angles C4'-P-C4' energy: -11.885 flat angles P-C4'-P energy: -3.611 tors. eta vs tors. theta energy: -12.611 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: 333 Temperature: 1.050000 Total energy: -166.481590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.481590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.856265 (E_RNA) where: Base-Base interactions energy: -96.642 where: short stacking energy: -50.137 Base-Backbone interact. energy: -0.046 local terms energy: -70.168650 where: bonds (distance) C4'-P energy: -17.571 bonds (distance) P-C4' energy: -17.377 flat angles C4'-P-C4' energy: -10.798 flat angles P-C4'-P energy: -11.773 tors. eta vs tors. theta energy: -12.651 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -161.686847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.686847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.686847 (E_RNA) where: Base-Base interactions energy: -104.221 where: short stacking energy: -43.209 Base-Backbone interact. energy: 0.846 local terms energy: -58.311524 where: bonds (distance) C4'-P energy: -16.713 bonds (distance) P-C4' energy: -13.560 flat angles C4'-P-C4' energy: -10.966 flat angles P-C4'-P energy: -5.618 tors. eta vs tors. theta energy: -11.454 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: 6, replica: 7 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -147.985254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.985254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.773386 (E_RNA) where: Base-Base interactions energy: -89.811 where: short stacking energy: -45.757 Base-Backbone interact. energy: -0.090 local terms energy: -59.872743 where: bonds (distance) C4'-P energy: -15.539 bonds (distance) P-C4' energy: -17.463 flat angles C4'-P-C4' energy: -10.530 flat angles P-C4'-P energy: -9.659 tors. eta vs tors. theta energy: -6.682 Dist. restrs. and SS energy: 1.788 (S_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: 333 Temperature: 1.200000 Total energy: -146.975410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.975410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.975410 (E_RNA) where: Base-Base interactions energy: -90.180 where: short stacking energy: -47.910 Base-Backbone interact. energy: -0.151 local terms energy: -56.644309 where: bonds (distance) C4'-P energy: -13.281 bonds (distance) P-C4' energy: -10.893 flat angles C4'-P-C4' energy: -14.905 flat angles P-C4'-P energy: -5.363 tors. eta vs tors. theta energy: -12.202 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: 8, replica: 1 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -141.907469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.907469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.907469 (E_RNA) where: Base-Base interactions energy: -81.511 where: short stacking energy: -39.370 Base-Backbone interact. energy: -1.251 local terms energy: -59.146056 where: bonds (distance) C4'-P energy: -17.629 bonds (distance) P-C4' energy: -13.452 flat angles C4'-P-C4' energy: -13.311 flat angles P-C4'-P energy: -8.055 tors. eta vs tors. theta energy: -6.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -143.849797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.849797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.725945 (E_RNA) where: Base-Base interactions energy: -89.079 where: short stacking energy: -37.792 Base-Backbone interact. energy: -0.737 local terms energy: -54.910421 where: bonds (distance) C4'-P energy: -11.468 bonds (distance) P-C4' energy: -17.047 flat angles C4'-P-C4' energy: -10.848 flat angles P-C4'-P energy: -11.657 tors. eta vs tors. theta energy: -3.890 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -135.582471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.582471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.582471 (E_RNA) where: Base-Base interactions energy: -80.934 where: short stacking energy: -34.809 Base-Backbone interact. energy: -0.251 local terms energy: -54.397181 where: bonds (distance) C4'-P energy: -11.997 bonds (distance) P-C4' energy: -13.672 flat angles C4'-P-C4' energy: -13.057 flat angles P-C4'-P energy: -9.405 tors. eta vs tors. theta energy: -6.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -232.663883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.663883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.485254 (E_RNA) where: Base-Base interactions energy: -162.034 where: short stacking energy: -62.753 Base-Backbone interact. energy: -0.271 local terms energy: -73.180019 where: bonds (distance) C4'-P energy: -15.469 bonds (distance) P-C4' energy: -17.586 flat angles C4'-P-C4' energy: -13.998 flat angles P-C4'-P energy: -10.192 tors. eta vs tors. theta energy: -15.936 Dist. restrs. and SS energy: 2.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -225.657693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.657693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.258929 (E_RNA) where: Base-Base interactions energy: -154.214 where: short stacking energy: -66.833 Base-Backbone interact. energy: 0.713 local terms energy: -73.757964 where: bonds (distance) C4'-P energy: -14.292 bonds (distance) P-C4' energy: -13.404 flat angles C4'-P-C4' energy: -16.325 flat angles P-C4'-P energy: -10.422 tors. eta vs tors. theta energy: -19.315 Dist. restrs. and SS energy: 1.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -202.615317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.615317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.626269 (E_RNA) where: Base-Base interactions energy: -137.095 where: short stacking energy: -62.676 Base-Backbone interact. energy: -0.300 local terms energy: -65.231568 where: bonds (distance) C4'-P energy: -13.174 bonds (distance) P-C4' energy: -16.077 flat angles C4'-P-C4' energy: -11.816 flat angles P-C4'-P energy: -8.379 tors. eta vs tors. theta energy: -15.787 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: 334 Temperature: 1.050000 Total energy: -167.581726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.581726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.600112 (E_RNA) where: Base-Base interactions energy: -100.994 where: short stacking energy: -50.570 Base-Backbone interact. energy: -0.019 local terms energy: -66.587429 where: bonds (distance) C4'-P energy: -14.197 bonds (distance) P-C4' energy: -16.064 flat angles C4'-P-C4' energy: -16.748 flat angles P-C4'-P energy: -9.461 tors. eta vs tors. theta energy: -10.118 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: 9 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -150.498192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.498192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.720342 (E_RNA) where: Base-Base interactions energy: -89.184 where: short stacking energy: -38.687 Base-Backbone interact. energy: -0.355 local terms energy: -61.180882 where: bonds (distance) C4'-P energy: -16.283 bonds (distance) P-C4' energy: -16.005 flat angles C4'-P-C4' energy: -13.480 flat angles P-C4'-P energy: -5.932 tors. eta vs tors. theta energy: -9.481 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -152.517784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.517784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.531202 (E_RNA) where: Base-Base interactions energy: -87.907 where: short stacking energy: -44.125 Base-Backbone interact. energy: -0.298 local terms energy: -64.325704 where: bonds (distance) C4'-P energy: -14.632 bonds (distance) P-C4' energy: -15.923 flat angles C4'-P-C4' energy: -15.087 flat angles P-C4'-P energy: -9.246 tors. eta vs tors. theta energy: -9.438 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: 8 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -134.930409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.930409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.094537 (E_RNA) where: Base-Base interactions energy: -70.817 where: short stacking energy: -38.593 Base-Backbone interact. energy: -0.085 local terms energy: -64.192276 where: bonds (distance) C4'-P energy: -14.205 bonds (distance) P-C4' energy: -15.748 flat angles C4'-P-C4' energy: -14.703 flat angles P-C4'-P energy: -10.125 tors. eta vs tors. theta energy: -9.412 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: 8, replica: 1 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -137.159840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.159840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.267592 (E_RNA) where: Base-Base interactions energy: -74.317 where: short stacking energy: -40.849 Base-Backbone interact. energy: -0.051 local terms energy: -62.899852 where: bonds (distance) C4'-P energy: -16.548 bonds (distance) P-C4' energy: -16.258 flat angles C4'-P-C4' energy: -13.178 flat angles P-C4'-P energy: -7.777 tors. eta vs tors. theta energy: -9.138 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: 9, replica: 2 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -136.118926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.118926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.127594 (E_RNA) where: Base-Base interactions energy: -85.169 where: short stacking energy: -35.063 Base-Backbone interact. energy: 2.409 local terms energy: -53.367012 where: bonds (distance) C4'-P energy: -9.352 bonds (distance) P-C4' energy: -16.499 flat angles C4'-P-C4' energy: -13.131 flat angles P-C4'-P energy: -10.356 tors. eta vs tors. theta energy: -4.029 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: 334 Temperature: 1.350000 Total energy: -131.943224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.943224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.944687 (E_RNA) where: Base-Base interactions energy: -72.029 where: short stacking energy: -36.468 Base-Backbone interact. energy: -0.958 local terms energy: -58.957486 where: bonds (distance) C4'-P energy: -16.694 bonds (distance) P-C4' energy: -17.902 flat angles C4'-P-C4' energy: -13.727 flat angles P-C4'-P energy: -9.468 tors. eta vs tors. theta energy: -1.166 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -225.915234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.915234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.303746 (E_RNA) where: Base-Base interactions energy: -156.507 where: short stacking energy: -56.005 Base-Backbone interact. energy: 1.715 local terms energy: -72.510820 where: bonds (distance) C4'-P energy: -16.523 bonds (distance) P-C4' energy: -12.678 flat angles C4'-P-C4' energy: -17.399 flat angles P-C4'-P energy: -9.763 tors. eta vs tors. theta energy: -16.148 Dist. restrs. and SS energy: 1.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -228.677539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.677539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.843260 (E_RNA) where: Base-Base interactions energy: -153.076 where: short stacking energy: -62.831 Base-Backbone interact. energy: -0.220 local terms energy: -76.546406 where: bonds (distance) C4'-P energy: -17.778 bonds (distance) P-C4' energy: -16.883 flat angles C4'-P-C4' energy: -19.157 flat angles P-C4'-P energy: -7.269 tors. eta vs tors. theta energy: -15.460 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -206.515924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.515924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.533008 (E_RNA) where: Base-Base interactions energy: -135.761 where: short stacking energy: -61.932 Base-Backbone interact. energy: -0.341 local terms energy: -70.431087 where: bonds (distance) C4'-P energy: -15.822 bonds (distance) P-C4' energy: -16.688 flat angles C4'-P-C4' energy: -14.659 flat angles P-C4'-P energy: -9.750 tors. eta vs tors. theta energy: -13.512 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -147.975745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.975745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.309892 (E_RNA) where: Base-Base interactions energy: -85.856 where: short stacking energy: -48.900 Base-Backbone interact. energy: -0.165 local terms energy: -62.289054 where: bonds (distance) C4'-P energy: -12.739 bonds (distance) P-C4' energy: -16.101 flat angles C4'-P-C4' energy: -16.410 flat angles P-C4'-P energy: -10.828 tors. eta vs tors. theta energy: -6.210 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: 5, replica: 6 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -155.079571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.079571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.086830 (E_RNA) where: Base-Base interactions energy: -87.477 where: short stacking energy: -48.732 Base-Backbone interact. energy: -0.591 local terms energy: -67.018831 where: bonds (distance) C4'-P energy: -14.818 bonds (distance) P-C4' energy: -13.259 flat angles C4'-P-C4' energy: -15.435 flat angles P-C4'-P energy: -10.602 tors. eta vs tors. theta energy: -12.904 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -135.164386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.164386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.676959 (E_RNA) where: Base-Base interactions energy: -75.374 where: short stacking energy: -37.072 Base-Backbone interact. energy: -0.440 local terms energy: -61.863439 where: bonds (distance) C4'-P energy: -12.866 bonds (distance) P-C4' energy: -17.628 flat angles C4'-P-C4' energy: -13.920 flat angles P-C4'-P energy: -8.729 tors. eta vs tors. theta energy: -8.721 Dist. restrs. and SS energy: 2.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -170.284145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.284145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.284145 (E_RNA) where: Base-Base interactions energy: -113.432 where: short stacking energy: -50.035 Base-Backbone interact. energy: -0.189 local terms energy: -56.663649 where: bonds (distance) C4'-P energy: -12.951 bonds (distance) P-C4' energy: -12.656 flat angles C4'-P-C4' energy: -11.677 flat angles P-C4'-P energy: -10.379 tors. eta vs tors. theta energy: -9.001 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: 8, replica: 1 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -153.523804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.523804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.524811 (E_RNA) where: Base-Base interactions energy: -92.024 where: short stacking energy: -41.994 Base-Backbone interact. energy: 0.014 local terms energy: -61.514672 where: bonds (distance) C4'-P energy: -14.458 bonds (distance) P-C4' energy: -17.569 flat angles C4'-P-C4' energy: -13.882 flat angles P-C4'-P energy: -5.351 tors. eta vs tors. theta energy: -10.254 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: 2 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -112.650442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.650442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.790091 (E_RNA) where: Base-Base interactions energy: -64.114 where: short stacking energy: -28.327 Base-Backbone interact. energy: -0.196 local terms energy: -48.480583 where: bonds (distance) C4'-P energy: -11.969 bonds (distance) P-C4' energy: -10.924 flat angles C4'-P-C4' energy: -13.033 flat angles P-C4'-P energy: -10.373 tors. eta vs tors. theta energy: -2.182 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: 5 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -124.364272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.364272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.651784 (E_RNA) where: Base-Base interactions energy: -65.608 where: short stacking energy: -34.875 Base-Backbone interact. energy: -0.079 local terms energy: -58.965426 where: bonds (distance) C4'-P energy: -14.292 bonds (distance) P-C4' energy: -13.870 flat angles C4'-P-C4' energy: -14.232 flat angles P-C4'-P energy: -10.281 tors. eta vs tors. theta energy: -6.290 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: 1, replica: 10 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -233.674633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.674633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.781039 (E_RNA) where: Base-Base interactions energy: -161.671 where: short stacking energy: -64.438 Base-Backbone interact. energy: 0.016 local terms energy: -74.125484 where: bonds (distance) C4'-P energy: -15.846 bonds (distance) P-C4' energy: -15.919 flat angles C4'-P-C4' energy: -16.518 flat angles P-C4'-P energy: -9.184 tors. eta vs tors. theta energy: -16.658 Dist. restrs. and SS energy: 2.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -227.897951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.897951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.505365 (E_RNA) where: Base-Base interactions energy: -154.503 where: short stacking energy: -61.573 Base-Backbone interact. energy: -0.232 local terms energy: -74.770216 where: bonds (distance) C4'-P energy: -16.204 bonds (distance) P-C4' energy: -16.589 flat angles C4'-P-C4' energy: -13.919 flat angles P-C4'-P energy: -9.092 tors. eta vs tors. theta energy: -18.966 Dist. restrs. and SS energy: 1.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -222.766795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.766795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.768234 (E_RNA) where: Base-Base interactions energy: -149.949 where: short stacking energy: -58.474 Base-Backbone interact. energy: -1.031 local terms energy: -71.788152 where: bonds (distance) C4'-P energy: -14.593 bonds (distance) P-C4' energy: -17.438 flat angles C4'-P-C4' energy: -14.889 flat angles P-C4'-P energy: -10.178 tors. eta vs tors. theta energy: -14.689 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -168.558339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.558339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.570051 (E_RNA) where: Base-Base interactions energy: -101.502 where: short stacking energy: -43.621 Base-Backbone interact. energy: -0.020 local terms energy: -67.048203 where: bonds (distance) C4'-P energy: -17.554 bonds (distance) P-C4' energy: -15.703 flat angles C4'-P-C4' energy: -15.846 flat angles P-C4'-P energy: -10.568 tors. eta vs tors. theta energy: -7.377 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -157.941331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.941331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.010782 (E_RNA) where: Base-Base interactions energy: -99.899 where: short stacking energy: -39.646 Base-Backbone interact. energy: 1.617 local terms energy: -59.728276 where: bonds (distance) C4'-P energy: -14.972 bonds (distance) P-C4' energy: -9.755 flat angles C4'-P-C4' energy: -13.514 flat angles P-C4'-P energy: -10.794 tors. eta vs tors. theta energy: -10.693 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -156.430791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.430791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.430791 (E_RNA) where: Base-Base interactions energy: -96.248 where: short stacking energy: -48.100 Base-Backbone interact. energy: -0.227 local terms energy: -59.956072 where: bonds (distance) C4'-P energy: -10.979 bonds (distance) P-C4' energy: -16.808 flat angles C4'-P-C4' energy: -15.305 flat angles P-C4'-P energy: -5.690 tors. eta vs tors. theta energy: -11.175 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: 7, replica: 1 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -148.442600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.442600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.459856 (E_RNA) where: Base-Base interactions energy: -94.854 where: short stacking energy: -42.457 Base-Backbone interact. energy: -0.129 local terms energy: -53.476786 where: bonds (distance) C4'-P energy: -14.529 bonds (distance) P-C4' energy: -10.303 flat angles C4'-P-C4' energy: -11.950 flat angles P-C4'-P energy: -8.911 tors. eta vs tors. theta energy: -7.785 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: 7 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -147.576783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.576783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.600973 (E_RNA) where: Base-Base interactions energy: -92.994 where: short stacking energy: -36.046 Base-Backbone interact. energy: -0.147 local terms energy: -54.460381 where: bonds (distance) C4'-P energy: -13.658 bonds (distance) P-C4' energy: -15.681 flat angles C4'-P-C4' energy: -15.191 flat angles P-C4'-P energy: -4.719 tors. eta vs tors. theta energy: -5.211 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: 2 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -137.477622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.477622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.532812 (E_RNA) where: Base-Base interactions energy: -78.995 where: short stacking energy: -33.765 Base-Backbone interact. energy: 0.524 local terms energy: -59.062130 where: bonds (distance) C4'-P energy: -11.275 bonds (distance) P-C4' energy: -17.251 flat angles C4'-P-C4' energy: -18.083 flat angles P-C4'-P energy: -4.926 tors. eta vs tors. theta energy: -7.527 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -128.078628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.078628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.078628 (E_RNA) where: Base-Base interactions energy: -78.679 where: short stacking energy: -34.066 Base-Backbone interact. energy: -0.096 local terms energy: -49.303489 where: bonds (distance) C4'-P energy: -13.459 bonds (distance) P-C4' energy: -15.300 flat angles C4'-P-C4' energy: -11.375 flat angles P-C4'-P energy: -8.014 tors. eta vs tors. theta energy: -1.155 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: 1, replica: 10 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -247.106960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.106960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.088132 (E_RNA) where: Base-Base interactions energy: -173.543 where: short stacking energy: -63.639 Base-Backbone interact. energy: -0.101 local terms energy: -75.444379 where: bonds (distance) C4'-P energy: -13.810 bonds (distance) P-C4' energy: -16.678 flat angles C4'-P-C4' energy: -17.365 flat angles P-C4'-P energy: -9.159 tors. eta vs tors. theta energy: -18.432 Dist. restrs. and SS energy: 1.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -208.012131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.012131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.023794 (E_RNA) where: Base-Base interactions energy: -139.151 where: short stacking energy: -51.531 Base-Backbone interact. energy: -0.765 local terms energy: -68.107812 where: bonds (distance) C4'-P energy: -17.435 bonds (distance) P-C4' energy: -17.382 flat angles C4'-P-C4' energy: -13.709 flat angles P-C4'-P energy: -9.465 tors. eta vs tors. theta energy: -10.115 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: 337 Temperature: 1.000000 Total energy: -236.892440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.892440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.581783 (E_RNA) where: Base-Base interactions energy: -160.235 where: short stacking energy: -65.225 Base-Backbone interact. energy: 0.213 local terms energy: -78.560080 where: bonds (distance) C4'-P energy: -17.008 bonds (distance) P-C4' energy: -17.831 flat angles C4'-P-C4' energy: -12.863 flat angles P-C4'-P energy: -13.780 tors. eta vs tors. theta energy: -17.078 Dist. restrs. and SS energy: 1.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -173.868107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.868107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.917364 (E_RNA) where: Base-Base interactions energy: -110.010 where: short stacking energy: -46.087 Base-Backbone interact. energy: -0.106 local terms energy: -63.801162 where: bonds (distance) C4'-P energy: -15.394 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -11.522 flat angles P-C4'-P energy: -9.920 tors. eta vs tors. theta energy: -8.319 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: 6 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -158.904002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.904002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.913818 (E_RNA) where: Base-Base interactions energy: -90.553 where: short stacking energy: -47.725 Base-Backbone interact. energy: -0.414 local terms energy: -67.946648 where: bonds (distance) C4'-P energy: -17.943 bonds (distance) P-C4' energy: -13.337 flat angles C4'-P-C4' energy: -13.640 flat angles P-C4'-P energy: -9.776 tors. eta vs tors. theta energy: -13.251 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: 337 Temperature: 1.150000 Total energy: -148.405280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.405280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.523436 (E_RNA) where: Base-Base interactions energy: -86.826 where: short stacking energy: -42.495 Base-Backbone interact. energy: -0.403 local terms energy: -61.293947 where: bonds (distance) C4'-P energy: -13.093 bonds (distance) P-C4' energy: -13.603 flat angles C4'-P-C4' energy: -17.072 flat angles P-C4'-P energy: -10.773 tors. eta vs tors. theta energy: -6.752 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: 8 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -149.291481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.291481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.405742 (E_RNA) where: Base-Base interactions energy: -83.482 where: short stacking energy: -42.973 Base-Backbone interact. energy: -0.692 local terms energy: -65.231610 where: bonds (distance) C4'-P energy: -15.025 bonds (distance) P-C4' energy: -15.744 flat angles C4'-P-C4' energy: -16.079 flat angles P-C4'-P energy: -7.681 tors. eta vs tors. theta energy: -10.703 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: 337 Temperature: 1.250000 Total energy: -150.554483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.554483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.761452 (E_RNA) where: Base-Base interactions energy: -95.611 where: short stacking energy: -47.539 Base-Backbone interact. energy: -0.112 local terms energy: -55.039085 where: bonds (distance) C4'-P energy: -12.585 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -10.674 flat angles P-C4'-P energy: -3.666 tors. eta vs tors. theta energy: -11.672 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: 9, replica: 2 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -124.200441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.200441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.214056 (E_RNA) where: Base-Base interactions energy: -68.447 where: short stacking energy: -30.493 Base-Backbone interact. energy: -0.142 local terms energy: -55.625772 where: bonds (distance) C4'-P energy: -14.746 bonds (distance) P-C4' energy: -17.259 flat angles C4'-P-C4' energy: -12.724 flat angles P-C4'-P energy: -5.872 tors. eta vs tors. theta energy: -5.024 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: 337 Temperature: 1.350000 Total energy: -123.746832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.746832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.001975 (E_RNA) where: Base-Base interactions energy: -72.126 where: short stacking energy: -38.535 Base-Backbone interact. energy: -0.581 local terms energy: -51.294796 where: bonds (distance) C4'-P energy: -13.923 bonds (distance) P-C4' energy: -15.324 flat angles C4'-P-C4' energy: -11.423 flat angles P-C4'-P energy: -2.580 tors. eta vs tors. theta energy: -8.045 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: 1, replica: 10 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -227.749436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.749436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.010560 (E_RNA) where: Base-Base interactions energy: -148.785 where: short stacking energy: -57.725 Base-Backbone interact. energy: -0.284 local terms energy: -80.941680 where: bonds (distance) C4'-P energy: -18.478 bonds (distance) P-C4' energy: -16.064 flat angles C4'-P-C4' energy: -16.420 flat angles P-C4'-P energy: -13.314 tors. eta vs tors. theta energy: -16.667 Dist. restrs. and SS energy: 2.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -184.684393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.684393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.684393 (E_RNA) where: Base-Base interactions energy: -117.744 where: short stacking energy: -49.662 Base-Backbone interact. energy: -0.828 local terms energy: -66.112371 where: bonds (distance) C4'-P energy: -10.948 bonds (distance) P-C4' energy: -16.878 flat angles C4'-P-C4' energy: -14.446 flat angles P-C4'-P energy: -10.833 tors. eta vs tors. theta energy: -13.007 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: 3, replica: 3 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -231.480383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.480383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.951530 (E_RNA) where: Base-Base interactions energy: -158.934 where: short stacking energy: -63.697 Base-Backbone interact. energy: -0.434 local terms energy: -73.583848 where: bonds (distance) C4'-P energy: -13.088 bonds (distance) P-C4' energy: -15.853 flat angles C4'-P-C4' energy: -15.426 flat angles P-C4'-P energy: -10.363 tors. eta vs tors. theta energy: -18.854 Dist. restrs. and SS energy: 1.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -180.092164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.092164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.371487 (E_RNA) where: Base-Base interactions energy: -113.306 where: short stacking energy: -61.482 Base-Backbone interact. energy: -0.031 local terms energy: -67.034867 where: bonds (distance) C4'-P energy: -12.206 bonds (distance) P-C4' energy: -14.946 flat angles C4'-P-C4' energy: -14.776 flat angles P-C4'-P energy: -11.290 tors. eta vs tors. theta energy: -13.817 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -167.945059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.945059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.968672 (E_RNA) where: Base-Base interactions energy: -107.439 where: short stacking energy: -40.854 Base-Backbone interact. energy: -0.068 local terms energy: -60.461711 where: bonds (distance) C4'-P energy: -14.330 bonds (distance) P-C4' energy: -14.054 flat angles C4'-P-C4' energy: -12.607 flat angles P-C4'-P energy: -8.430 tors. eta vs tors. theta energy: -11.041 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -158.638787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.638787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.638787 (E_RNA) where: Base-Base interactions energy: -100.002 where: short stacking energy: -51.341 Base-Backbone interact. energy: -0.378 local terms energy: -58.259202 where: bonds (distance) C4'-P energy: -11.552 bonds (distance) P-C4' energy: -15.255 flat angles C4'-P-C4' energy: -13.780 flat angles P-C4'-P energy: -2.117 tors. eta vs tors. theta energy: -15.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -172.767336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.767336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.524070 (E_RNA) where: Base-Base interactions energy: -103.180 where: short stacking energy: -47.085 Base-Backbone interact. energy: -0.200 local terms energy: -70.143629 where: bonds (distance) C4'-P energy: -18.060 bonds (distance) P-C4' energy: -17.506 flat angles C4'-P-C4' energy: -12.436 flat angles P-C4'-P energy: -9.498 tors. eta vs tors. theta energy: -12.644 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -131.269302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.269302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.359957 (E_RNA) where: Base-Base interactions energy: -77.827 where: short stacking energy: -41.033 Base-Backbone interact. energy: -0.019 local terms energy: -53.514496 where: bonds (distance) C4'-P energy: -9.821 bonds (distance) P-C4' energy: -14.552 flat angles C4'-P-C4' energy: -13.376 flat angles P-C4'-P energy: -7.635 tors. eta vs tors. theta energy: -8.129 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -137.834255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.834255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.876206 (E_RNA) where: Base-Base interactions energy: -80.882 where: short stacking energy: -35.933 Base-Backbone interact. energy: -1.564 local terms energy: -55.429785 where: bonds (distance) C4'-P energy: -17.533 bonds (distance) P-C4' energy: -14.669 flat angles C4'-P-C4' energy: -8.399 flat angles P-C4'-P energy: -8.019 tors. eta vs tors. theta energy: -6.810 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: 338 Temperature: 1.350000 Total energy: -125.461988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.461988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.637185 (E_RNA) where: Base-Base interactions energy: -71.507 where: short stacking energy: -32.538 Base-Backbone interact. energy: -0.196 local terms energy: -53.934382 where: bonds (distance) C4'-P energy: -9.800 bonds (distance) P-C4' energy: -18.333 flat angles C4'-P-C4' energy: -9.697 flat angles P-C4'-P energy: -10.730 tors. eta vs tors. theta energy: -5.374 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -228.977452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.977452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.330114 (E_RNA) where: Base-Base interactions energy: -155.486 where: short stacking energy: -59.559 Base-Backbone interact. energy: -0.150 local terms energy: -74.693797 where: bonds (distance) C4'-P energy: -15.544 bonds (distance) P-C4' energy: -16.956 flat angles C4'-P-C4' energy: -13.310 flat angles P-C4'-P energy: -10.215 tors. eta vs tors. theta energy: -18.669 Dist. restrs. and SS energy: 1.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -230.896226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.896226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.937343 (E_RNA) where: Base-Base interactions energy: -163.851 where: short stacking energy: -56.487 Base-Backbone interact. energy: -0.243 local terms energy: -68.843496 where: bonds (distance) C4'-P energy: -13.907 bonds (distance) P-C4' energy: -15.234 flat angles C4'-P-C4' energy: -14.756 flat angles P-C4'-P energy: -12.700 tors. eta vs tors. theta energy: -12.246 Dist. restrs. and SS energy: 2.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -206.170136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.170136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.302221 (E_RNA) where: Base-Base interactions energy: -142.180 where: short stacking energy: -55.883 Base-Backbone interact. energy: -1.198 local terms energy: -62.924464 where: bonds (distance) C4'-P energy: -15.146 bonds (distance) P-C4' energy: -15.132 flat angles C4'-P-C4' energy: -16.561 flat angles P-C4'-P energy: -4.547 tors. eta vs tors. theta energy: -11.539 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: 4, replica: 9 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -181.341158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.341158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.341158 (E_RNA) where: Base-Base interactions energy: -115.850 where: short stacking energy: -60.326 Base-Backbone interact. energy: -0.690 local terms energy: -64.801757 where: bonds (distance) C4'-P energy: -12.478 bonds (distance) P-C4' energy: -14.999 flat angles C4'-P-C4' energy: -15.873 flat angles P-C4'-P energy: -7.038 tors. eta vs tors. theta energy: -14.413 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -164.903421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.903421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.053803 (E_RNA) where: Base-Base interactions energy: -103.561 where: short stacking energy: -51.127 Base-Backbone interact. energy: 1.304 local terms energy: -62.797563 where: bonds (distance) C4'-P energy: -13.952 bonds (distance) P-C4' energy: -18.697 flat angles C4'-P-C4' energy: -12.358 flat angles P-C4'-P energy: -8.666 tors. eta vs tors. theta energy: -9.124 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: 7 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -149.742227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.742227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.855144 (E_RNA) where: Base-Base interactions energy: -85.892 where: short stacking energy: -46.942 Base-Backbone interact. energy: -0.135 local terms energy: -63.827997 where: bonds (distance) C4'-P energy: -13.290 bonds (distance) P-C4' energy: -12.378 flat angles C4'-P-C4' energy: -14.936 flat angles P-C4'-P energy: -11.155 tors. eta vs tors. theta energy: -12.070 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: 6 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -147.726213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.726213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.735767 (E_RNA) where: Base-Base interactions energy: -85.407 where: short stacking energy: -44.444 Base-Backbone interact. energy: -1.064 local terms energy: -61.264644 where: bonds (distance) C4'-P energy: -9.610 bonds (distance) P-C4' energy: -16.399 flat angles C4'-P-C4' energy: -14.875 flat angles P-C4'-P energy: -10.497 tors. eta vs tors. theta energy: -9.884 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: 5 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -153.216728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.216728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.216728 (E_RNA) where: Base-Base interactions energy: -94.240 where: short stacking energy: -39.300 Base-Backbone interact. energy: -0.692 local terms energy: -58.284563 where: bonds (distance) C4'-P energy: -12.343 bonds (distance) P-C4' energy: -16.370 flat angles C4'-P-C4' energy: -15.327 flat angles P-C4'-P energy: -1.668 tors. eta vs tors. theta energy: -12.576 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -166.868894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.868894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.872244 (E_RNA) where: Base-Base interactions energy: -105.630 where: short stacking energy: -43.345 Base-Backbone interact. energy: 0.990 local terms energy: -62.232298 where: bonds (distance) C4'-P energy: -10.744 bonds (distance) P-C4' energy: -14.608 flat angles C4'-P-C4' energy: -17.513 flat angles P-C4'-P energy: -10.886 tors. eta vs tors. theta energy: -8.481 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: 2 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -131.610441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.610441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.866921 (E_RNA) where: Base-Base interactions energy: -75.404 where: short stacking energy: -33.407 Base-Backbone interact. energy: -0.144 local terms energy: -56.318935 where: bonds (distance) C4'-P energy: -17.313 bonds (distance) P-C4' energy: -16.310 flat angles C4'-P-C4' energy: -10.174 flat angles P-C4'-P energy: -7.220 tors. eta vs tors. theta energy: -5.302 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: 1, replica: 3 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -240.329817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.329817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.241107 (E_RNA) where: Base-Base interactions energy: -168.224 where: short stacking energy: -69.771 Base-Backbone interact. energy: -0.368 local terms energy: -73.648958 where: bonds (distance) C4'-P energy: -15.541 bonds (distance) P-C4' energy: -14.483 flat angles C4'-P-C4' energy: -16.587 flat angles P-C4'-P energy: -8.669 tors. eta vs tors. theta energy: -18.369 Dist. restrs. and SS energy: 1.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -221.271780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.271780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.673681 (E_RNA) where: Base-Base interactions energy: -152.108 where: short stacking energy: -69.195 Base-Backbone interact. energy: -0.157 local terms energy: -70.408967 where: bonds (distance) C4'-P energy: -15.285 bonds (distance) P-C4' energy: -12.262 flat angles C4'-P-C4' energy: -17.562 flat angles P-C4'-P energy: -11.195 tors. eta vs tors. theta energy: -14.103 Dist. restrs. and SS energy: 1.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -211.968401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.968401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.041902 (E_RNA) where: Base-Base interactions energy: -141.594 where: short stacking energy: -51.281 Base-Backbone interact. energy: -0.261 local terms energy: -70.186578 where: bonds (distance) C4'-P energy: -14.606 bonds (distance) P-C4' energy: -13.552 flat angles C4'-P-C4' energy: -15.578 flat angles P-C4'-P energy: -11.252 tors. eta vs tors. theta energy: -15.199 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -168.605477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.605477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.623181 (E_RNA) where: Base-Base interactions energy: -98.615 where: short stacking energy: -52.641 Base-Backbone interact. energy: 0.823 local terms energy: -70.830682 where: bonds (distance) C4'-P energy: -15.600 bonds (distance) P-C4' energy: -17.106 flat angles C4'-P-C4' energy: -14.285 flat angles P-C4'-P energy: -10.896 tors. eta vs tors. theta energy: -12.943 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: 340 Temperature: 1.100000 Total energy: -142.931264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.931264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.931264 (E_RNA) where: Base-Base interactions energy: -81.070 where: short stacking energy: -45.155 Base-Backbone interact. energy: -0.947 local terms energy: -60.914099 where: bonds (distance) C4'-P energy: -15.957 bonds (distance) P-C4' energy: -10.190 flat angles C4'-P-C4' energy: -14.687 flat angles P-C4'-P energy: -10.411 tors. eta vs tors. theta energy: -9.669 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: 6, replica: 1 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -168.344319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.344319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.423142 (E_RNA) where: Base-Base interactions energy: -107.832 where: short stacking energy: -51.411 Base-Backbone interact. energy: 1.523 local terms energy: -62.114718 where: bonds (distance) C4'-P energy: -14.072 bonds (distance) P-C4' energy: -17.938 flat angles C4'-P-C4' energy: -13.158 flat angles P-C4'-P energy: -5.726 tors. eta vs tors. theta energy: -11.221 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: 7, replica: 5 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -139.823095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.823095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.823095 (E_RNA) where: Base-Base interactions energy: -76.956 where: short stacking energy: -39.666 Base-Backbone interact. energy: -0.072 local terms energy: -62.795075 where: bonds (distance) C4'-P energy: -13.653 bonds (distance) P-C4' energy: -10.456 flat angles C4'-P-C4' energy: -17.104 flat angles P-C4'-P energy: -13.543 tors. eta vs tors. theta energy: -8.039 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: 8, replica: 6 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -143.902644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.902644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.955297 (E_RNA) where: Base-Base interactions energy: -85.231 where: short stacking energy: -35.130 Base-Backbone interact. energy: -0.057 local terms energy: -58.667706 where: bonds (distance) C4'-P energy: -12.284 bonds (distance) P-C4' energy: -15.293 flat angles C4'-P-C4' energy: -11.570 flat angles P-C4'-P energy: -9.357 tors. eta vs tors. theta energy: -10.164 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: 340 Temperature: 1.300000 Total energy: -135.603721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.603721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.603721 (E_RNA) where: Base-Base interactions energy: -83.885 where: short stacking energy: -36.956 Base-Backbone interact. energy: -0.050 local terms energy: -51.668625 where: bonds (distance) C4'-P energy: -14.933 bonds (distance) P-C4' energy: -16.109 flat angles C4'-P-C4' energy: -12.342 flat angles P-C4'-P energy: -2.590 tors. eta vs tors. theta energy: -5.693 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: 10, replica: 2 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -143.942535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.942535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.942535 (E_RNA) where: Base-Base interactions energy: -84.425 where: short stacking energy: -26.294 Base-Backbone interact. energy: -0.174 local terms energy: -59.343367 where: bonds (distance) C4'-P energy: -8.524 bonds (distance) P-C4' energy: -19.811 flat angles C4'-P-C4' energy: -15.837 flat angles P-C4'-P energy: -7.996 tors. eta vs tors. theta energy: -7.176 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: 1, replica: 3 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -237.416797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.416797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.389807 (E_RNA) where: Base-Base interactions energy: -159.671 where: short stacking energy: -63.433 Base-Backbone interact. energy: -0.357 local terms energy: -79.361844 where: bonds (distance) C4'-P energy: -17.923 bonds (distance) P-C4' energy: -17.319 flat angles C4'-P-C4' energy: -15.235 flat angles P-C4'-P energy: -11.381 tors. eta vs tors. theta energy: -17.504 Dist. restrs. and SS energy: 1.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -209.520963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.520963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.772548 (E_RNA) where: Base-Base interactions energy: -135.406 where: short stacking energy: -60.918 Base-Backbone interact. energy: -0.227 local terms energy: -74.139730 where: bonds (distance) C4'-P energy: -18.788 bonds (distance) P-C4' energy: -16.162 flat angles C4'-P-C4' energy: -17.784 flat angles P-C4'-P energy: -7.350 tors. eta vs tors. theta energy: -14.056 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -216.114318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.114318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.863759 (E_RNA) where: Base-Base interactions energy: -146.505 where: short stacking energy: -60.163 Base-Backbone interact. energy: -0.913 local terms energy: -70.446205 where: bonds (distance) C4'-P energy: -15.546 bonds (distance) P-C4' energy: -16.334 flat angles C4'-P-C4' energy: -15.603 flat angles P-C4'-P energy: -9.594 tors. eta vs tors. theta energy: -13.369 Dist. restrs. and SS energy: 1.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -166.239543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.239543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.305710 (E_RNA) where: Base-Base interactions energy: -97.000 where: short stacking energy: -52.513 Base-Backbone interact. energy: -0.103 local terms energy: -69.203157 where: bonds (distance) C4'-P energy: -16.544 bonds (distance) P-C4' energy: -17.280 flat angles C4'-P-C4' energy: -11.832 flat angles P-C4'-P energy: -7.563 tors. eta vs tors. theta energy: -15.984 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: 341 Temperature: 1.100000 Total energy: -153.413867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.413867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.413867 (E_RNA) where: Base-Base interactions energy: -92.822 where: short stacking energy: -48.220 Base-Backbone interact. energy: 1.878 local terms energy: -62.469629 where: bonds (distance) C4'-P energy: -15.137 bonds (distance) P-C4' energy: -14.484 flat angles C4'-P-C4' energy: -13.472 flat angles P-C4'-P energy: -13.469 tors. eta vs tors. theta energy: -5.909 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: 6, replica: 5 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -167.976651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.976651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.980914 (E_RNA) where: Base-Base interactions energy: -108.459 where: short stacking energy: -39.543 Base-Backbone interact. energy: -0.085 local terms energy: -59.437138 where: bonds (distance) C4'-P energy: -10.621 bonds (distance) P-C4' energy: -16.787 flat angles C4'-P-C4' energy: -15.259 flat angles P-C4'-P energy: -6.879 tors. eta vs tors. theta energy: -9.892 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: 341 Temperature: 1.200000 Total energy: -172.420667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.420667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.197781 (E_RNA) where: Base-Base interactions energy: -108.493 where: short stacking energy: -57.794 Base-Backbone interact. energy: -0.381 local terms energy: -64.324680 where: bonds (distance) C4'-P energy: -7.543 bonds (distance) P-C4' energy: -13.462 flat angles C4'-P-C4' energy: -16.634 flat angles P-C4'-P energy: -8.538 tors. eta vs tors. theta energy: -18.147 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -130.003403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.003403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.048493 (E_RNA) where: Base-Base interactions energy: -74.740 where: short stacking energy: -36.651 Base-Backbone interact. energy: -0.787 local terms energy: -54.521290 where: bonds (distance) C4'-P energy: -13.343 bonds (distance) P-C4' energy: -11.276 flat angles C4'-P-C4' energy: -13.495 flat angles P-C4'-P energy: -8.016 tors. eta vs tors. theta energy: -8.391 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -119.984590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.984590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.984590 (E_RNA) where: Base-Base interactions energy: -69.097 where: short stacking energy: -31.541 Base-Backbone interact. energy: -0.819 local terms energy: -50.068350 where: bonds (distance) C4'-P energy: -12.769 bonds (distance) P-C4' energy: -16.703 flat angles C4'-P-C4' energy: -11.588 flat angles P-C4'-P energy: -8.902 tors. eta vs tors. theta energy: -0.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -127.658530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.658530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.310237 (E_RNA) where: Base-Base interactions energy: -76.958 where: short stacking energy: -33.852 Base-Backbone interact. energy: -0.289 local terms energy: -51.063765 where: bonds (distance) C4'-P energy: -14.535 bonds (distance) P-C4' energy: -19.265 flat angles C4'-P-C4' energy: -11.701 flat angles P-C4'-P energy: -6.546 tors. eta vs tors. theta energy: 0.983 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -238.659314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.659314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.904452 (E_RNA) where: Base-Base interactions energy: -167.620 where: short stacking energy: -70.737 Base-Backbone interact. energy: 0.448 local terms energy: -73.733236 where: bonds (distance) C4'-P energy: -15.420 bonds (distance) P-C4' energy: -17.992 flat angles C4'-P-C4' energy: -15.511 flat angles P-C4'-P energy: -6.944 tors. eta vs tors. theta energy: -17.867 Dist. restrs. and SS energy: 2.245 (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: 4 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -213.272927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.272927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.300088 (E_RNA) where: Base-Base interactions energy: -152.576 where: short stacking energy: -56.387 Base-Backbone interact. energy: -0.308 local terms energy: -60.416335 where: bonds (distance) C4'-P energy: -11.726 bonds (distance) P-C4' energy: -12.941 flat angles C4'-P-C4' energy: -16.626 flat angles P-C4'-P energy: -7.455 tors. eta vs tors. theta energy: -11.668 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -222.269417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.269417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.627533 (E_RNA) where: Base-Base interactions energy: -166.172 where: short stacking energy: -61.728 Base-Backbone interact. energy: -0.295 local terms energy: -57.160112 where: bonds (distance) C4'-P energy: -9.901 bonds (distance) P-C4' energy: -15.967 flat angles C4'-P-C4' energy: -8.759 flat angles P-C4'-P energy: -1.930 tors. eta vs tors. theta energy: -20.603 Dist. restrs. and SS energy: 1.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -167.480875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.480875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.309714 (E_RNA) where: Base-Base interactions energy: -94.166 where: short stacking energy: -58.078 Base-Backbone interact. energy: -0.953 local terms energy: -73.190186 where: bonds (distance) C4'-P energy: -15.910 bonds (distance) P-C4' energy: -14.257 flat angles C4'-P-C4' energy: -14.064 flat angles P-C4'-P energy: -10.811 tors. eta vs tors. theta energy: -18.149 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -168.672101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.672101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.839627 (E_RNA) where: Base-Base interactions energy: -99.916 where: short stacking energy: -40.533 Base-Backbone interact. energy: -0.136 local terms energy: -68.788143 where: bonds (distance) C4'-P energy: -17.703 bonds (distance) P-C4' energy: -16.840 flat angles C4'-P-C4' energy: -11.490 flat angles P-C4'-P energy: -9.946 tors. eta vs tors. theta energy: -12.810 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -145.813261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.813261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.813261 (E_RNA) where: Base-Base interactions energy: -80.264 where: short stacking energy: -38.511 Base-Backbone interact. energy: -0.178 local terms energy: -65.371449 where: bonds (distance) C4'-P energy: -15.791 bonds (distance) P-C4' energy: -15.943 flat angles C4'-P-C4' energy: -16.250 flat angles P-C4'-P energy: -6.981 tors. eta vs tors. theta energy: -10.407 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: 7, replica: 8 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -145.938798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.938798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.168612 (E_RNA) where: Base-Base interactions energy: -88.122 where: short stacking energy: -43.230 Base-Backbone interact. energy: 2.793 local terms energy: -60.839454 where: bonds (distance) C4'-P energy: -13.947 bonds (distance) P-C4' energy: -14.669 flat angles C4'-P-C4' energy: -11.241 flat angles P-C4'-P energy: -13.067 tors. eta vs tors. theta energy: -7.915 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -141.066822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.066822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.070642 (E_RNA) where: Base-Base interactions energy: -87.575 where: short stacking energy: -44.466 Base-Backbone interact. energy: -0.079 local terms energy: -53.416540 where: bonds (distance) C4'-P energy: -13.600 bonds (distance) P-C4' energy: -11.023 flat angles C4'-P-C4' energy: -12.168 flat angles P-C4'-P energy: -6.466 tors. eta vs tors. theta energy: -10.160 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -143.407706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.407706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.418696 (E_RNA) where: Base-Base interactions energy: -85.087 where: short stacking energy: -40.562 Base-Backbone interact. energy: -0.586 local terms energy: -57.746518 where: bonds (distance) C4'-P energy: -13.815 bonds (distance) P-C4' energy: -16.026 flat angles C4'-P-C4' energy: -10.258 flat angles P-C4'-P energy: -12.169 tors. eta vs tors. theta energy: -5.478 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -108.352623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.352623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.352623 (E_RNA) where: Base-Base interactions energy: -64.476 where: short stacking energy: -23.515 Base-Backbone interact. energy: 0.026 local terms energy: -43.902723 where: bonds (distance) C4'-P energy: -8.819 bonds (distance) P-C4' energy: -13.393 flat angles C4'-P-C4' energy: -13.611 flat angles P-C4'-P energy: -11.319 tors. eta vs tors. theta energy: 3.239 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: 1, replica: 3 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -235.835567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.835567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.230024 (E_RNA) where: Base-Base interactions energy: -163.815 where: short stacking energy: -70.087 Base-Backbone interact. energy: -0.380 local terms energy: -73.035016 where: bonds (distance) C4'-P energy: -16.391 bonds (distance) P-C4' energy: -14.087 flat angles C4'-P-C4' energy: -17.762 flat angles P-C4'-P energy: -5.916 tors. eta vs tors. theta energy: -18.880 Dist. restrs. and SS energy: 1.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -200.165160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.165160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.321930 (E_RNA) where: Base-Base interactions energy: -133.428 where: short stacking energy: -54.677 Base-Backbone interact. energy: -0.311 local terms energy: -67.582902 where: bonds (distance) C4'-P energy: -12.730 bonds (distance) P-C4' energy: -19.274 flat angles C4'-P-C4' energy: -14.390 flat angles P-C4'-P energy: -6.742 tors. eta vs tors. theta energy: -14.447 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -225.708262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.708262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.922233 (E_RNA) where: Base-Base interactions energy: -155.249 where: short stacking energy: -59.395 Base-Backbone interact. energy: -0.035 local terms energy: -72.638468 where: bonds (distance) C4'-P energy: -13.183 bonds (distance) P-C4' energy: -18.379 flat angles C4'-P-C4' energy: -14.325 flat angles P-C4'-P energy: -11.832 tors. eta vs tors. theta energy: -14.919 Dist. restrs. and SS energy: 2.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -201.639934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.639934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.713095 (E_RNA) where: Base-Base interactions energy: -130.030 where: short stacking energy: -48.796 Base-Backbone interact. energy: -0.238 local terms energy: -71.444591 where: bonds (distance) C4'-P energy: -15.392 bonds (distance) P-C4' energy: -11.877 flat angles C4'-P-C4' energy: -15.245 flat angles P-C4'-P energy: -12.588 tors. eta vs tors. theta energy: -16.342 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: 9 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -175.769901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.769901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.845428 (E_RNA) where: Base-Base interactions energy: -102.289 where: short stacking energy: -52.613 Base-Backbone interact. energy: -0.163 local terms energy: -73.392596 where: bonds (distance) C4'-P energy: -15.273 bonds (distance) P-C4' energy: -15.656 flat angles C4'-P-C4' energy: -17.124 flat angles P-C4'-P energy: -9.210 tors. eta vs tors. theta energy: -16.130 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: 6, replica: 8 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -189.928307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.928307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.928307 (E_RNA) where: Base-Base interactions energy: -123.734 where: short stacking energy: -51.243 Base-Backbone interact. energy: -0.914 local terms energy: -65.280482 where: bonds (distance) C4'-P energy: -13.223 bonds (distance) P-C4' energy: -15.450 flat angles C4'-P-C4' energy: -18.271 flat angles P-C4'-P energy: -9.281 tors. eta vs tors. theta energy: -9.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -132.425161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.425161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.425161 (E_RNA) where: Base-Base interactions energy: -79.860 where: short stacking energy: -37.153 Base-Backbone interact. energy: -0.078 local terms energy: -52.487313 where: bonds (distance) C4'-P energy: -15.319 bonds (distance) P-C4' energy: -11.455 flat angles C4'-P-C4' energy: -12.097 flat angles P-C4'-P energy: -6.772 tors. eta vs tors. theta energy: -6.844 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: 8, replica: 2 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -164.961432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.961432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.961432 (E_RNA) where: Base-Base interactions energy: -102.081 where: short stacking energy: -43.164 Base-Backbone interact. energy: -0.029 local terms energy: -62.851526 where: bonds (distance) C4'-P energy: -16.213 bonds (distance) P-C4' energy: -15.055 flat angles C4'-P-C4' energy: -14.270 flat angles P-C4'-P energy: -10.755 tors. eta vs tors. theta energy: -6.558 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: 9, replica: 1 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -151.943778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.943778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.975740 (E_RNA) where: Base-Base interactions energy: -93.400 where: short stacking energy: -39.938 Base-Backbone interact. energy: -0.264 local terms energy: -58.311601 where: bonds (distance) C4'-P energy: -12.727 bonds (distance) P-C4' energy: -14.682 flat angles C4'-P-C4' energy: -10.937 flat angles P-C4'-P energy: -7.858 tors. eta vs tors. theta energy: -12.107 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: 6 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -133.377892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.377892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.183189 (E_RNA) where: Base-Base interactions energy: -72.965 where: short stacking energy: -35.936 Base-Backbone interact. energy: -0.229 local terms energy: -60.989151 where: bonds (distance) C4'-P energy: -15.385 bonds (distance) P-C4' energy: -16.818 flat angles C4'-P-C4' energy: -13.803 flat angles P-C4'-P energy: -9.724 tors. eta vs tors. theta energy: -5.260 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -221.174035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.174035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.262024 (E_RNA) where: Base-Base interactions energy: -139.285 where: short stacking energy: -58.850 Base-Backbone interact. energy: -0.745 local terms energy: -81.231406 where: bonds (distance) C4'-P energy: -17.509 bonds (distance) P-C4' energy: -20.050 flat angles C4'-P-C4' energy: -17.438 flat angles P-C4'-P energy: -10.742 tors. eta vs tors. theta energy: -15.491 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: 3 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -228.213355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.213355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.412103 (E_RNA) where: Base-Base interactions energy: -164.025 where: short stacking energy: -61.707 Base-Backbone interact. energy: -0.033 local terms energy: -66.354221 where: bonds (distance) C4'-P energy: -11.302 bonds (distance) P-C4' energy: -15.504 flat angles C4'-P-C4' energy: -14.332 flat angles P-C4'-P energy: -6.941 tors. eta vs tors. theta energy: -18.275 Dist. restrs. and SS energy: 2.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -222.663626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.663626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.482507 (E_RNA) where: Base-Base interactions energy: -150.803 where: short stacking energy: -54.394 Base-Backbone interact. energy: -0.511 local terms energy: -74.168649 where: bonds (distance) C4'-P energy: -15.960 bonds (distance) P-C4' energy: -15.772 flat angles C4'-P-C4' energy: -18.648 flat angles P-C4'-P energy: -9.840 tors. eta vs tors. theta energy: -13.948 Dist. restrs. and SS energy: 2.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -225.665928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.665928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.548829 (E_RNA) where: Base-Base interactions energy: -155.155 where: short stacking energy: -57.542 Base-Backbone interact. energy: -0.720 local terms energy: -71.673724 where: bonds (distance) C4'-P energy: -13.261 bonds (distance) P-C4' energy: -16.518 flat angles C4'-P-C4' energy: -17.208 flat angles P-C4'-P energy: -9.525 tors. eta vs tors. theta energy: -15.160 Dist. restrs. and SS energy: 1.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -196.190474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.190474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.195629 (E_RNA) where: Base-Base interactions energy: -129.995 where: short stacking energy: -59.518 Base-Backbone interact. energy: -0.144 local terms energy: -66.056452 where: bonds (distance) C4'-P energy: -15.477 bonds (distance) P-C4' energy: -11.315 flat angles C4'-P-C4' energy: -15.027 flat angles P-C4'-P energy: -7.745 tors. eta vs tors. theta energy: -16.493 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: 344 Temperature: 1.150000 Total energy: -170.536813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.536813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.809919 (E_RNA) where: Base-Base interactions energy: -102.604 where: short stacking energy: -50.199 Base-Backbone interact. energy: -0.015 local terms energy: -68.190047 where: bonds (distance) C4'-P energy: -16.391 bonds (distance) P-C4' energy: -15.688 flat angles C4'-P-C4' energy: -14.702 flat angles P-C4'-P energy: -8.762 tors. eta vs tors. theta energy: -12.647 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: 7, replica: 2 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -147.553306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.553306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.608168 (E_RNA) where: Base-Base interactions energy: -90.948 where: short stacking energy: -49.553 Base-Backbone interact. energy: -0.742 local terms energy: -55.918566 where: bonds (distance) C4'-P energy: -14.842 bonds (distance) P-C4' energy: -12.905 flat angles C4'-P-C4' energy: -6.885 flat angles P-C4'-P energy: -11.069 tors. eta vs tors. theta energy: -10.217 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -122.651560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.651560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.654453 (E_RNA) where: Base-Base interactions energy: -73.413 where: short stacking energy: -33.994 Base-Backbone interact. energy: -0.556 local terms energy: -48.685486 where: bonds (distance) C4'-P energy: -6.381 bonds (distance) P-C4' energy: -16.618 flat angles C4'-P-C4' energy: -14.909 flat angles P-C4'-P energy: -10.497 tors. eta vs tors. theta energy: -0.280 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: 344 Temperature: 1.300000 Total energy: -154.359636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.359636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.499028 (E_RNA) where: Base-Base interactions energy: -90.143 where: short stacking energy: -47.623 Base-Backbone interact. energy: -0.453 local terms energy: -63.902881 where: bonds (distance) C4'-P energy: -13.719 bonds (distance) P-C4' energy: -16.558 flat angles C4'-P-C4' energy: -15.587 flat angles P-C4'-P energy: -7.647 tors. eta vs tors. theta energy: -10.392 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: 10, replica: 6 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -132.443051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.443051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.430909 (E_RNA) where: Base-Base interactions energy: -75.776 where: short stacking energy: -37.936 Base-Backbone interact. energy: -0.538 local terms energy: -57.116513 where: bonds (distance) C4'-P energy: -15.703 bonds (distance) P-C4' energy: -10.560 flat angles C4'-P-C4' energy: -13.357 flat angles P-C4'-P energy: -7.274 tors. eta vs tors. theta energy: -10.222 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -216.368623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.368623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.486901 (E_RNA) where: Base-Base interactions energy: -143.146 where: short stacking energy: -61.833 Base-Backbone interact. energy: -0.526 local terms energy: -72.814989 where: bonds (distance) C4'-P energy: -13.679 bonds (distance) P-C4' energy: -17.190 flat angles C4'-P-C4' energy: -16.152 flat angles P-C4'-P energy: -10.192 tors. eta vs tors. theta energy: -15.602 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: 2, replica: 10 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -212.735919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.735919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.094380 (E_RNA) where: Base-Base interactions energy: -147.551 where: short stacking energy: -63.988 Base-Backbone interact. energy: 0.308 local terms energy: -66.850463 where: bonds (distance) C4'-P energy: -13.243 bonds (distance) P-C4' energy: -11.239 flat angles C4'-P-C4' energy: -15.285 flat angles P-C4'-P energy: -8.065 tors. eta vs tors. theta energy: -19.018 Dist. restrs. and SS energy: 1.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -225.538894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.538894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.532107 (E_RNA) where: Base-Base interactions energy: -159.740 where: short stacking energy: -60.052 Base-Backbone interact. energy: -0.228 local terms energy: -67.564715 where: bonds (distance) C4'-P energy: -16.700 bonds (distance) P-C4' energy: -15.038 flat angles C4'-P-C4' energy: -11.271 flat angles P-C4'-P energy: -9.737 tors. eta vs tors. theta energy: -14.818 Dist. restrs. and SS energy: 1.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -227.692334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.692334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.394168 (E_RNA) where: Base-Base interactions energy: -155.237 where: short stacking energy: -65.959 Base-Backbone interact. energy: -0.915 local terms energy: -73.242564 where: bonds (distance) C4'-P energy: -14.080 bonds (distance) P-C4' energy: -17.156 flat angles C4'-P-C4' energy: -16.893 flat angles P-C4'-P energy: -8.610 tors. eta vs tors. theta energy: -16.503 Dist. restrs. and SS energy: 1.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -189.098087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.098087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.103597 (E_RNA) where: Base-Base interactions energy: -122.959 where: short stacking energy: -57.552 Base-Backbone interact. energy: -0.011 local terms energy: -66.133887 where: bonds (distance) C4'-P energy: -12.719 bonds (distance) P-C4' energy: -14.687 flat angles C4'-P-C4' energy: -16.172 flat angles P-C4'-P energy: -13.311 tors. eta vs tors. theta energy: -9.244 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: 345 Temperature: 1.150000 Total energy: -171.585544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.585544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.585544 (E_RNA) where: Base-Base interactions energy: -102.103 where: short stacking energy: -52.521 Base-Backbone interact. energy: -0.104 local terms energy: -69.378210 where: bonds (distance) C4'-P energy: -18.122 bonds (distance) P-C4' energy: -14.865 flat angles C4'-P-C4' energy: -14.042 flat angles P-C4'-P energy: -6.811 tors. eta vs tors. theta energy: -15.538 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: 9 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -166.801692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.801692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.819646 (E_RNA) where: Base-Base interactions energy: -107.579 where: short stacking energy: -38.220 Base-Backbone interact. energy: 0.474 local terms energy: -59.714926 where: bonds (distance) C4'-P energy: -13.637 bonds (distance) P-C4' energy: -17.041 flat angles C4'-P-C4' energy: -9.291 flat angles P-C4'-P energy: -11.631 tors. eta vs tors. theta energy: -8.115 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -141.990154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.990154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.001401 (E_RNA) where: Base-Base interactions energy: -77.686 where: short stacking energy: -39.148 Base-Backbone interact. energy: -0.646 local terms energy: -63.670172 where: bonds (distance) C4'-P energy: -16.199 bonds (distance) P-C4' energy: -15.000 flat angles C4'-P-C4' energy: -14.122 flat angles P-C4'-P energy: -7.146 tors. eta vs tors. theta energy: -11.203 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: 7 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -131.759259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.759259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.759259 (E_RNA) where: Base-Base interactions energy: -74.910 where: short stacking energy: -44.552 Base-Backbone interact. energy: -0.022 local terms energy: -56.827374 where: bonds (distance) C4'-P energy: -12.884 bonds (distance) P-C4' energy: -9.633 flat angles C4'-P-C4' energy: -16.658 flat angles P-C4'-P energy: -9.069 tors. eta vs tors. theta energy: -8.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -137.942130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.942130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.756748 (E_RNA) where: Base-Base interactions energy: -83.144 where: short stacking energy: -34.843 Base-Backbone interact. energy: -0.335 local terms energy: -55.278184 where: bonds (distance) C4'-P energy: -13.443 bonds (distance) P-C4' energy: -14.544 flat angles C4'-P-C4' energy: -14.546 flat angles P-C4'-P energy: -9.789 tors. eta vs tors. theta energy: -2.956 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -225.510149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.510149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.534454 (E_RNA) where: Base-Base interactions energy: -150.855 where: short stacking energy: -63.325 Base-Backbone interact. energy: -0.076 local terms energy: -74.603574 where: bonds (distance) C4'-P energy: -17.988 bonds (distance) P-C4' energy: -18.866 flat angles C4'-P-C4' energy: -16.807 flat angles P-C4'-P energy: -6.693 tors. eta vs tors. theta energy: -14.250 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: 10 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -229.194331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.194331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.192030 (E_RNA) where: Base-Base interactions energy: -159.542 where: short stacking energy: -61.765 Base-Backbone interact. energy: -0.085 local terms energy: -71.564738 where: bonds (distance) C4'-P energy: -14.350 bonds (distance) P-C4' energy: -17.571 flat angles C4'-P-C4' energy: -10.647 flat angles P-C4'-P energy: -12.159 tors. eta vs tors. theta energy: -16.838 Dist. restrs. and SS energy: 1.998 (S_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: 346 Temperature: 1.000000 Total energy: -228.893778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.893778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.764166 (E_RNA) where: Base-Base interactions energy: -161.924 where: short stacking energy: -63.354 Base-Backbone interact. energy: 0.005 local terms energy: -68.844526 where: bonds (distance) C4'-P energy: -16.449 bonds (distance) P-C4' energy: -5.866 flat angles C4'-P-C4' energy: -15.415 flat angles P-C4'-P energy: -14.648 tors. eta vs tors. theta energy: -16.466 Dist. restrs. and SS energy: 1.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -214.012818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.012818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.472358 (E_RNA) where: Base-Base interactions energy: -142.563 where: short stacking energy: -57.741 Base-Backbone interact. energy: 1.068 local terms energy: -73.977083 where: bonds (distance) C4'-P energy: -16.134 bonds (distance) P-C4' energy: -15.442 flat angles C4'-P-C4' energy: -18.006 flat angles P-C4'-P energy: -6.862 tors. eta vs tors. theta energy: -17.532 Dist. restrs. and SS energy: 1.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -188.339572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.339572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.974708 (E_RNA) where: Base-Base interactions energy: -125.452 where: short stacking energy: -56.182 Base-Backbone interact. energy: -0.208 local terms energy: -64.313968 where: bonds (distance) C4'-P energy: -16.557 bonds (distance) P-C4' energy: -14.822 flat angles C4'-P-C4' energy: -8.096 flat angles P-C4'-P energy: -9.760 tors. eta vs tors. theta energy: -15.078 Dist. restrs. and SS energy: 1.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -183.396649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.396649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.521052 (E_RNA) where: Base-Base interactions energy: -115.104 where: short stacking energy: -52.994 Base-Backbone interact. energy: 0.641 local terms energy: -71.057913 where: bonds (distance) C4'-P energy: -14.097 bonds (distance) P-C4' energy: -15.056 flat angles C4'-P-C4' energy: -17.324 flat angles P-C4'-P energy: -8.258 tors. eta vs tors. theta energy: -16.323 Dist. restrs. and SS energy: 2.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -169.825870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.825870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.515823 (E_RNA) where: Base-Base interactions energy: -109.828 where: short stacking energy: -42.053 Base-Backbone interact. energy: -0.212 local terms energy: -60.475514 where: bonds (distance) C4'-P energy: -14.669 bonds (distance) P-C4' energy: -13.764 flat angles C4'-P-C4' energy: -15.673 flat angles P-C4'-P energy: -11.879 tors. eta vs tors. theta energy: -4.490 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -146.082076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.082076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.109114 (E_RNA) where: Base-Base interactions energy: -83.548 where: short stacking energy: -43.452 Base-Backbone interact. energy: 0.555 local terms energy: -63.115689 where: bonds (distance) C4'-P energy: -18.228 bonds (distance) P-C4' energy: -12.834 flat angles C4'-P-C4' energy: -18.153 flat angles P-C4'-P energy: -5.700 tors. eta vs tors. theta energy: -8.200 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: 346 Temperature: 1.300000 Total energy: -137.158699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.158699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.633390 (E_RNA) where: Base-Base interactions energy: -84.565 where: short stacking energy: -43.604 Base-Backbone interact. energy: -0.104 local terms energy: -52.964904 where: bonds (distance) C4'-P energy: -12.002 bonds (distance) P-C4' energy: -15.283 flat angles C4'-P-C4' energy: -11.846 flat angles P-C4'-P energy: -3.831 tors. eta vs tors. theta energy: -10.003 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -142.080148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.080148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.102725 (E_RNA) where: Base-Base interactions energy: -78.194 where: short stacking energy: -41.422 Base-Backbone interact. energy: -0.288 local terms energy: -63.620456 where: bonds (distance) C4'-P energy: -14.259 bonds (distance) P-C4' energy: -14.545 flat angles C4'-P-C4' energy: -13.811 flat angles P-C4'-P energy: -8.209 tors. eta vs tors. theta energy: -12.797 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: 4 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -224.079623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.079623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.079623 (E_RNA) where: Base-Base interactions energy: -150.245 where: short stacking energy: -62.628 Base-Backbone interact. energy: -0.215 local terms energy: -73.618927 where: bonds (distance) C4'-P energy: -15.306 bonds (distance) P-C4' energy: -17.427 flat angles C4'-P-C4' energy: -16.098 flat angles P-C4'-P energy: -11.609 tors. eta vs tors. theta energy: -13.179 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: 3 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -228.181790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.181790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.089751 (E_RNA) where: Base-Base interactions energy: -164.206 where: short stacking energy: -64.478 Base-Backbone interact. energy: 0.320 local terms energy: -66.203353 where: bonds (distance) C4'-P energy: -13.245 bonds (distance) P-C4' energy: -11.632 flat angles C4'-P-C4' energy: -15.909 flat angles P-C4'-P energy: -9.853 tors. eta vs tors. theta energy: -15.565 Dist. restrs. and SS energy: 1.908 (S_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: 347 Temperature: 1.000000 Total energy: -228.201684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.201684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.010076 (E_RNA) where: Base-Base interactions energy: -154.716 where: short stacking energy: -66.693 Base-Backbone interact. energy: -0.258 local terms energy: -75.036146 where: bonds (distance) C4'-P energy: -14.452 bonds (distance) P-C4' energy: -15.212 flat angles C4'-P-C4' energy: -16.721 flat angles P-C4'-P energy: -11.481 tors. eta vs tors. theta energy: -17.170 Dist. restrs. and SS energy: 1.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -208.852815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.852815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.901810 (E_RNA) where: Base-Base interactions energy: -143.371 where: short stacking energy: -61.723 Base-Backbone interact. energy: -0.393 local terms energy: -66.138007 where: bonds (distance) C4'-P energy: -14.255 bonds (distance) P-C4' energy: -12.511 flat angles C4'-P-C4' energy: -16.893 flat angles P-C4'-P energy: -5.628 tors. eta vs tors. theta energy: -16.852 Dist. restrs. and SS energy: 1.049 (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: 2 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -185.905143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.905143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.265956 (E_RNA) where: Base-Base interactions energy: -130.943 where: short stacking energy: -42.873 Base-Backbone interact. energy: -0.252 local terms energy: -55.071122 where: bonds (distance) C4'-P energy: -11.572 bonds (distance) P-C4' energy: -15.991 flat angles C4'-P-C4' energy: -11.525 flat angles P-C4'-P energy: -9.011 tors. eta vs tors. theta energy: -6.971 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -173.359065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.359065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.055978 (E_RNA) where: Base-Base interactions energy: -114.555 where: short stacking energy: -52.152 Base-Backbone interact. energy: -0.385 local terms energy: -60.115805 where: bonds (distance) C4'-P energy: -13.947 bonds (distance) P-C4' energy: -15.517 flat angles C4'-P-C4' energy: -13.292 flat angles P-C4'-P energy: -8.588 tors. eta vs tors. theta energy: -8.772 Dist. restrs. and SS energy: 1.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -157.843106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.843106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.726233 (E_RNA) where: Base-Base interactions energy: -98.785 where: short stacking energy: -51.426 Base-Backbone interact. energy: -1.749 local terms energy: -59.191998 where: bonds (distance) C4'-P energy: -9.526 bonds (distance) P-C4' energy: -8.486 flat angles C4'-P-C4' energy: -16.313 flat angles P-C4'-P energy: -12.073 tors. eta vs tors. theta energy: -12.794 Dist. restrs. and SS energy: 1.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -160.119088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.119088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.141817 (E_RNA) where: Base-Base interactions energy: -109.126 where: short stacking energy: -49.900 Base-Backbone interact. energy: -0.050 local terms energy: -50.965321 where: bonds (distance) C4'-P energy: -13.042 bonds (distance) P-C4' energy: -9.785 flat angles C4'-P-C4' energy: -17.019 flat angles P-C4'-P energy: -2.380 tors. eta vs tors. theta energy: -8.739 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: 6 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -135.456147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.456147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.490979 (E_RNA) where: Base-Base interactions energy: -75.259 where: short stacking energy: -33.493 Base-Backbone interact. energy: 1.432 local terms energy: -61.664429 where: bonds (distance) C4'-P energy: -14.672 bonds (distance) P-C4' energy: -13.897 flat angles C4'-P-C4' energy: -16.029 flat angles P-C4'-P energy: -8.060 tors. eta vs tors. theta energy: -9.006 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -130.841923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.841923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.841923 (E_RNA) where: Base-Base interactions energy: -81.561 where: short stacking energy: -34.345 Base-Backbone interact. energy: 0.182 local terms energy: -49.463058 where: bonds (distance) C4'-P energy: -12.126 bonds (distance) P-C4' energy: -16.594 flat angles C4'-P-C4' energy: -13.002 flat angles P-C4'-P energy: -6.496 tors. eta vs tors. theta energy: -1.246 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: 1, replica: 3 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -232.090306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.090306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.763503 (E_RNA) where: Base-Base interactions energy: -153.541 where: short stacking energy: -61.348 Base-Backbone interact. energy: 1.239 local terms energy: -81.460926 where: bonds (distance) C4'-P energy: -18.468 bonds (distance) P-C4' energy: -18.383 flat angles C4'-P-C4' energy: -18.455 flat angles P-C4'-P energy: -10.198 tors. eta vs tors. theta energy: -15.957 Dist. restrs. and SS energy: 1.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -218.834145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.834145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.058632 (E_RNA) where: Base-Base interactions energy: -146.690 where: short stacking energy: -54.909 Base-Backbone interact. energy: -0.689 local terms energy: -71.680026 where: bonds (distance) C4'-P energy: -16.986 bonds (distance) P-C4' energy: -16.349 flat angles C4'-P-C4' energy: -13.208 flat angles P-C4'-P energy: -12.528 tors. eta vs tors. theta energy: -12.610 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: 3, replica: 10 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -223.537324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.537324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.814762 (E_RNA) where: Base-Base interactions energy: -149.640 where: short stacking energy: -60.709 Base-Backbone interact. energy: -1.013 local terms energy: -74.161350 where: bonds (distance) C4'-P energy: -16.266 bonds (distance) P-C4' energy: -16.450 flat angles C4'-P-C4' energy: -16.098 flat angles P-C4'-P energy: -8.545 tors. eta vs tors. theta energy: -16.803 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -214.018162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.018162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.807291 (E_RNA) where: Base-Base interactions energy: -146.557 where: short stacking energy: -59.295 Base-Backbone interact. energy: -0.974 local terms energy: -68.276033 where: bonds (distance) C4'-P energy: -15.857 bonds (distance) P-C4' energy: -17.334 flat angles C4'-P-C4' energy: -13.176 flat angles P-C4'-P energy: -7.586 tors. eta vs tors. theta energy: -14.323 Dist. restrs. and SS energy: 1.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -177.217078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.217078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.331082 (E_RNA) where: Base-Base interactions energy: -107.373 where: short stacking energy: -48.154 Base-Backbone interact. energy: 1.186 local terms energy: -71.143441 where: bonds (distance) C4'-P energy: -12.397 bonds (distance) P-C4' energy: -18.444 flat angles C4'-P-C4' energy: -15.351 flat angles P-C4'-P energy: -8.813 tors. eta vs tors. theta energy: -16.138 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -162.064694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.064694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.094931 (E_RNA) where: Base-Base interactions energy: -99.252 where: short stacking energy: -52.642 Base-Backbone interact. energy: -0.030 local terms energy: -62.812813 where: bonds (distance) C4'-P energy: -17.873 bonds (distance) P-C4' energy: -17.064 flat angles C4'-P-C4' energy: -16.160 flat angles P-C4'-P energy: -5.302 tors. eta vs tors. theta energy: -6.415 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -142.362490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.362490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.656816 (E_RNA) where: Base-Base interactions energy: -76.529 where: short stacking energy: -32.038 Base-Backbone interact. energy: -1.597 local terms energy: -64.530288 where: bonds (distance) C4'-P energy: -16.540 bonds (distance) P-C4' energy: -17.579 flat angles C4'-P-C4' energy: -15.722 flat angles P-C4'-P energy: -11.869 tors. eta vs tors. theta energy: -2.821 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: 8, replica: 9 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -142.793253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.793253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.791113 (E_RNA) where: Base-Base interactions energy: -93.123 where: short stacking energy: -43.541 Base-Backbone interact. energy: -0.458 local terms energy: -50.210094 where: bonds (distance) C4'-P energy: -11.203 bonds (distance) P-C4' energy: -15.656 flat angles C4'-P-C4' energy: -14.081 flat angles P-C4'-P energy: -6.202 tors. eta vs tors. theta energy: -3.069 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -124.669923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.669923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.669923 (E_RNA) where: Base-Base interactions energy: -74.055 where: short stacking energy: -39.666 Base-Backbone interact. energy: -0.226 local terms energy: -50.388854 where: bonds (distance) C4'-P energy: -12.806 bonds (distance) P-C4' energy: -7.853 flat angles C4'-P-C4' energy: -15.806 flat angles P-C4'-P energy: -9.187 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: 10, replica: 6 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -127.153382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.153382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.153382 (E_RNA) where: Base-Base interactions energy: -75.058 where: short stacking energy: -36.059 Base-Backbone interact. energy: -0.044 local terms energy: -52.051623 where: bonds (distance) C4'-P energy: -8.235 bonds (distance) P-C4' energy: -15.078 flat angles C4'-P-C4' energy: -12.157 flat angles P-C4'-P energy: -10.913 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: 1, replica: 3 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -226.160798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.160798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.777527 (E_RNA) where: Base-Base interactions energy: -160.895 where: short stacking energy: -61.044 Base-Backbone interact. energy: -0.254 local terms energy: -66.628279 where: bonds (distance) C4'-P energy: -14.338 bonds (distance) P-C4' energy: -14.519 flat angles C4'-P-C4' energy: -12.949 flat angles P-C4'-P energy: -11.652 tors. eta vs tors. theta energy: -13.170 Dist. restrs. and SS energy: 1.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -228.343787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.343787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.019342 (E_RNA) where: Base-Base interactions energy: -154.784 where: short stacking energy: -63.320 Base-Backbone interact. energy: -0.258 local terms energy: -74.977193 where: bonds (distance) C4'-P energy: -14.652 bonds (distance) P-C4' energy: -13.360 flat angles C4'-P-C4' energy: -16.964 flat angles P-C4'-P energy: -10.755 tors. eta vs tors. theta energy: -19.246 Dist. restrs. and SS energy: 1.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -179.772133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.772133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.893372 (E_RNA) where: Base-Base interactions energy: -111.919 where: short stacking energy: -47.596 Base-Backbone interact. energy: 1.005 local terms energy: -69.979307 where: bonds (distance) C4'-P energy: -15.773 bonds (distance) P-C4' energy: -14.092 flat angles C4'-P-C4' energy: -14.521 flat angles P-C4'-P energy: -15.584 tors. eta vs tors. theta energy: -10.010 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -213.629735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.629735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.283689 (E_RNA) where: Base-Base interactions energy: -142.066 where: short stacking energy: -60.562 Base-Backbone interact. energy: -0.256 local terms energy: -72.961082 where: bonds (distance) C4'-P energy: -13.944 bonds (distance) P-C4' energy: -16.109 flat angles C4'-P-C4' energy: -13.413 flat angles P-C4'-P energy: -12.823 tors. eta vs tors. theta energy: -16.672 Dist. restrs. and SS energy: 1.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -199.485622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.485622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.676915 (E_RNA) where: Base-Base interactions energy: -126.487 where: short stacking energy: -59.104 Base-Backbone interact. energy: -0.918 local terms energy: -72.271443 where: bonds (distance) C4'-P energy: -15.212 bonds (distance) P-C4' energy: -13.104 flat angles C4'-P-C4' energy: -15.923 flat angles P-C4'-P energy: -10.070 tors. eta vs tors. theta energy: -17.962 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -159.121813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.121813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.121813 (E_RNA) where: Base-Base interactions energy: -93.156 where: short stacking energy: -48.208 Base-Backbone interact. energy: -0.016 local terms energy: -65.949478 where: bonds (distance) C4'-P energy: -15.650 bonds (distance) P-C4' energy: -15.220 flat angles C4'-P-C4' energy: -12.723 flat angles P-C4'-P energy: -10.643 tors. eta vs tors. theta energy: -11.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -147.482805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.482805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.529879 (E_RNA) where: Base-Base interactions energy: -86.941 where: short stacking energy: -48.258 Base-Backbone interact. energy: -0.107 local terms energy: -60.481887 where: bonds (distance) C4'-P energy: -17.481 bonds (distance) P-C4' energy: -15.806 flat angles C4'-P-C4' energy: -11.948 flat angles P-C4'-P energy: -4.693 tors. eta vs tors. theta energy: -10.554 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -135.011464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.011464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.044831 (E_RNA) where: Base-Base interactions energy: -77.450 where: short stacking energy: -37.294 Base-Backbone interact. energy: 0.245 local terms energy: -57.838994 where: bonds (distance) C4'-P energy: -12.865 bonds (distance) P-C4' energy: -16.298 flat angles C4'-P-C4' energy: -14.772 flat angles P-C4'-P energy: -8.613 tors. eta vs tors. theta energy: -5.290 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: 9 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -144.833304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.833304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.888875 (E_RNA) where: Base-Base interactions energy: -82.297 where: short stacking energy: -39.433 Base-Backbone interact. energy: -0.073 local terms energy: -62.518367 where: bonds (distance) C4'-P energy: -14.345 bonds (distance) P-C4' energy: -13.698 flat angles C4'-P-C4' energy: -14.543 flat angles P-C4'-P energy: -7.584 tors. eta vs tors. theta energy: -12.349 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: 6 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -129.114227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.114227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.114227 (E_RNA) where: Base-Base interactions energy: -70.749 where: short stacking energy: -39.317 Base-Backbone interact. energy: -0.187 local terms energy: -58.178893 where: bonds (distance) C4'-P energy: -13.457 bonds (distance) P-C4' energy: -14.769 flat angles C4'-P-C4' energy: -14.696 flat angles P-C4'-P energy: -6.868 tors. eta vs tors. theta energy: -8.390 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: 1, replica: 10 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -240.241034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.241034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.322497 (E_RNA) where: Base-Base interactions energy: -169.017 where: short stacking energy: -63.882 Base-Backbone interact. energy: 0.206 local terms energy: -73.511560 where: bonds (distance) C4'-P energy: -15.952 bonds (distance) P-C4' energy: -14.828 flat angles C4'-P-C4' energy: -16.528 flat angles P-C4'-P energy: -9.941 tors. eta vs tors. theta energy: -16.263 Dist. restrs. and SS energy: 2.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -234.357815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.357815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.678216 (E_RNA) where: Base-Base interactions energy: -157.655 where: short stacking energy: -51.651 Base-Backbone interact. energy: -0.486 local terms energy: -77.537541 where: bonds (distance) C4'-P energy: -15.070 bonds (distance) P-C4' energy: -17.643 flat angles C4'-P-C4' energy: -17.292 flat angles P-C4'-P energy: -10.657 tors. eta vs tors. theta energy: -16.876 Dist. restrs. and SS energy: 1.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -217.167029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.167029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.911819 (E_RNA) where: Base-Base interactions energy: -148.253 where: short stacking energy: -58.114 Base-Backbone interact. energy: -0.347 local terms energy: -69.311700 where: bonds (distance) C4'-P energy: -15.375 bonds (distance) P-C4' energy: -15.284 flat angles C4'-P-C4' energy: -14.139 flat angles P-C4'-P energy: -7.947 tors. eta vs tors. theta energy: -16.567 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -192.004156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.004156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.047954 (E_RNA) where: Base-Base interactions energy: -128.176 where: short stacking energy: -45.117 Base-Backbone interact. energy: -0.318 local terms energy: -63.554737 where: bonds (distance) C4'-P energy: -10.988 bonds (distance) P-C4' energy: -17.831 flat angles C4'-P-C4' energy: -11.909 flat angles P-C4'-P energy: -10.110 tors. eta vs tors. theta energy: -12.718 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -196.376177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.376177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.737377 (E_RNA) where: Base-Base interactions energy: -127.763 where: short stacking energy: -49.050 Base-Backbone interact. energy: -0.470 local terms energy: -68.503723 where: bonds (distance) C4'-P energy: -12.471 bonds (distance) P-C4' energy: -18.175 flat angles C4'-P-C4' energy: -11.399 flat angles P-C4'-P energy: -11.205 tors. eta vs tors. theta energy: -15.253 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -140.276037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.276037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.276037 (E_RNA) where: Base-Base interactions energy: -83.555 where: short stacking energy: -38.382 Base-Backbone interact. energy: -0.097 local terms energy: -56.623943 where: bonds (distance) C4'-P energy: -15.032 bonds (distance) P-C4' energy: -17.508 flat angles C4'-P-C4' energy: -11.043 flat angles P-C4'-P energy: -5.839 tors. eta vs tors. theta energy: -7.201 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: 7, replica: 7 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -132.985281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.985281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.990116 (E_RNA) where: Base-Base interactions energy: -74.814 where: short stacking energy: -33.614 Base-Backbone interact. energy: -0.067 local terms energy: -58.109119 where: bonds (distance) C4'-P energy: -13.807 bonds (distance) P-C4' energy: -11.727 flat angles C4'-P-C4' energy: -14.282 flat angles P-C4'-P energy: -9.974 tors. eta vs tors. theta energy: -8.319 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -148.519740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.519740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.578620 (E_RNA) where: Base-Base interactions energy: -88.737 where: short stacking energy: -45.187 Base-Backbone interact. energy: -0.150 local terms energy: -59.692053 where: bonds (distance) C4'-P energy: -15.595 bonds (distance) P-C4' energy: -12.566 flat angles C4'-P-C4' energy: -11.897 flat angles P-C4'-P energy: -7.133 tors. eta vs tors. theta energy: -12.500 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: 6 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -144.644972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.644972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.693758 (E_RNA) where: Base-Base interactions energy: -86.755 where: short stacking energy: -45.984 Base-Backbone interact. energy: -0.085 local terms energy: -57.853380 where: bonds (distance) C4'-P energy: -13.223 bonds (distance) P-C4' energy: -16.993 flat angles C4'-P-C4' energy: -11.296 flat angles P-C4'-P energy: -5.333 tors. eta vs tors. theta energy: -11.008 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: 9 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -132.075307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.075307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.075307 (E_RNA) where: Base-Base interactions energy: -79.487 where: short stacking energy: -31.770 Base-Backbone interact. energy: -0.274 local terms energy: -52.314250 where: bonds (distance) C4'-P energy: -8.426 bonds (distance) P-C4' energy: -10.721 flat angles C4'-P-C4' energy: -15.398 flat angles P-C4'-P energy: -9.211 tors. eta vs tors. theta energy: -8.559 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -235.743977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.743977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.692777 (E_RNA) where: Base-Base interactions energy: -163.803 where: short stacking energy: -65.637 Base-Backbone interact. energy: 1.056 local terms energy: -74.945557 where: bonds (distance) C4'-P energy: -16.138 bonds (distance) P-C4' energy: -16.911 flat angles C4'-P-C4' energy: -14.377 flat angles P-C4'-P energy: -11.443 tors. eta vs tors. theta energy: -16.077 Dist. restrs. and SS energy: 1.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -233.240923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.240923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.808507 (E_RNA) where: Base-Base interactions energy: -166.029 where: short stacking energy: -63.154 Base-Backbone interact. energy: -0.570 local terms energy: -68.209328 where: bonds (distance) C4'-P energy: -14.701 bonds (distance) P-C4' energy: -12.105 flat angles C4'-P-C4' energy: -13.736 flat angles P-C4'-P energy: -11.955 tors. eta vs tors. theta energy: -15.711 Dist. restrs. and SS energy: 1.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -197.593315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.593315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.402353 (E_RNA) where: Base-Base interactions energy: -127.078 where: short stacking energy: -53.403 Base-Backbone interact. energy: -0.897 local terms energy: -71.428091 where: bonds (distance) C4'-P energy: -16.220 bonds (distance) P-C4' energy: -17.237 flat angles C4'-P-C4' energy: -14.387 flat angles P-C4'-P energy: -10.365 tors. eta vs tors. theta energy: -13.219 Dist. restrs. and SS energy: 1.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -189.801515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.801515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.801515 (E_RNA) where: Base-Base interactions energy: -125.005 where: short stacking energy: -55.725 Base-Backbone interact. energy: -0.348 local terms energy: -64.448344 where: bonds (distance) C4'-P energy: -16.780 bonds (distance) P-C4' energy: -15.600 flat angles C4'-P-C4' energy: -14.073 flat angles P-C4'-P energy: -4.522 tors. eta vs tors. theta energy: -13.473 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -164.195969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.195969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.223445 (E_RNA) where: Base-Base interactions energy: -101.772 where: short stacking energy: -46.174 Base-Backbone interact. energy: -0.243 local terms energy: -62.208363 where: bonds (distance) C4'-P energy: -15.005 bonds (distance) P-C4' energy: -14.573 flat angles C4'-P-C4' energy: -18.796 flat angles P-C4'-P energy: -11.072 tors. eta vs tors. theta energy: -2.762 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -154.364783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.364783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.364783 (E_RNA) where: Base-Base interactions energy: -97.426 where: short stacking energy: -51.042 Base-Backbone interact. energy: -0.055 local terms energy: -56.883911 where: bonds (distance) C4'-P energy: -12.479 bonds (distance) P-C4' energy: -11.052 flat angles C4'-P-C4' energy: -11.392 flat angles P-C4'-P energy: -10.448 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: 7, replica: 1 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -162.165125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.165125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.208996 (E_RNA) where: Base-Base interactions energy: -93.638 where: short stacking energy: -53.936 Base-Backbone interact. energy: 0.113 local terms energy: -68.684365 where: bonds (distance) C4'-P energy: -14.242 bonds (distance) P-C4' energy: -17.137 flat angles C4'-P-C4' energy: -13.731 flat angles P-C4'-P energy: -9.629 tors. eta vs tors. theta energy: -13.945 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: 6 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -150.758134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.758134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.758134 (E_RNA) where: Base-Base interactions energy: -98.449 where: short stacking energy: -45.651 Base-Backbone interact. energy: -0.681 local terms energy: -51.627881 where: bonds (distance) C4'-P energy: -13.879 bonds (distance) P-C4' energy: -9.433 flat angles C4'-P-C4' energy: -13.037 flat angles P-C4'-P energy: -2.986 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: 8 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -142.203150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.203150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.358889 (E_RNA) where: Base-Base interactions energy: -82.499 where: short stacking energy: -38.262 Base-Backbone interact. energy: -1.012 local terms energy: -58.847679 where: bonds (distance) C4'-P energy: -14.810 bonds (distance) P-C4' energy: -14.428 flat angles C4'-P-C4' energy: -16.986 flat angles P-C4'-P energy: -4.758 tors. eta vs tors. theta energy: -7.866 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: 9 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -127.122689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.122689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.122689 (E_RNA) where: Base-Base interactions energy: -69.637 where: short stacking energy: -36.133 Base-Backbone interact. energy: -0.240 local terms energy: -57.246552 where: bonds (distance) C4'-P energy: -9.630 bonds (distance) P-C4' energy: -15.681 flat angles C4'-P-C4' energy: -14.504 flat angles P-C4'-P energy: -9.489 tors. eta vs tors. theta energy: -7.943 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: 1, replica: 3 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -236.109055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.109055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.938704 (E_RNA) where: Base-Base interactions energy: -165.279 where: short stacking energy: -64.953 Base-Backbone interact. energy: -0.241 local terms energy: -72.419220 where: bonds (distance) C4'-P energy: -15.715 bonds (distance) P-C4' energy: -15.705 flat angles C4'-P-C4' energy: -15.713 flat angles P-C4'-P energy: -10.852 tors. eta vs tors. theta energy: -14.433 Dist. restrs. and SS energy: 1.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -230.681950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.681950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.232517 (E_RNA) where: Base-Base interactions energy: -154.399 where: short stacking energy: -65.608 Base-Backbone interact. energy: -0.398 local terms energy: -77.435355 where: bonds (distance) C4'-P energy: -13.621 bonds (distance) P-C4' energy: -17.849 flat angles C4'-P-C4' energy: -15.658 flat angles P-C4'-P energy: -12.091 tors. eta vs tors. theta energy: -18.216 Dist. restrs. and SS energy: 1.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -219.895188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.895188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.926651 (E_RNA) where: Base-Base interactions energy: -150.310 where: short stacking energy: -57.509 Base-Backbone interact. energy: -0.334 local terms energy: -70.282713 where: bonds (distance) C4'-P energy: -15.244 bonds (distance) P-C4' energy: -14.176 flat angles C4'-P-C4' energy: -15.900 flat angles P-C4'-P energy: -8.456 tors. eta vs tors. theta energy: -16.507 Dist. restrs. and SS energy: 1.031 (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: 5 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -220.025338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.025338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.803375 (E_RNA) where: Base-Base interactions energy: -155.641 where: short stacking energy: -64.911 Base-Backbone interact. energy: -0.209 local terms energy: -64.953794 where: bonds (distance) C4'-P energy: -12.657 bonds (distance) P-C4' energy: -18.615 flat angles C4'-P-C4' energy: -12.252 flat angles P-C4'-P energy: -6.232 tors. eta vs tors. theta energy: -15.198 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -159.437057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.437057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.446172 (E_RNA) where: Base-Base interactions energy: -104.956 where: short stacking energy: -52.019 Base-Backbone interact. energy: -0.180 local terms energy: -54.310537 where: bonds (distance) C4'-P energy: -10.254 bonds (distance) P-C4' energy: -12.945 flat angles C4'-P-C4' energy: -14.440 flat angles P-C4'-P energy: -6.689 tors. eta vs tors. theta energy: -9.982 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: 2 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -156.155070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.155070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.168581 (E_RNA) where: Base-Base interactions energy: -100.771 where: short stacking energy: -38.233 Base-Backbone interact. energy: -0.168 local terms energy: -55.229803 where: bonds (distance) C4'-P energy: -17.404 bonds (distance) P-C4' energy: -9.718 flat angles C4'-P-C4' energy: -10.499 flat angles P-C4'-P energy: -13.796 tors. eta vs tors. theta energy: -3.812 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -144.166141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.166141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.203808 (E_RNA) where: Base-Base interactions energy: -91.637 where: short stacking energy: -37.549 Base-Backbone interact. energy: -0.042 local terms energy: -52.525120 where: bonds (distance) C4'-P energy: -8.163 bonds (distance) P-C4' energy: -15.501 flat angles C4'-P-C4' energy: -14.138 flat angles P-C4'-P energy: -9.964 tors. eta vs tors. theta energy: -4.759 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: 6 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -157.900750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.900750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.909352 (E_RNA) where: Base-Base interactions energy: -104.829 where: short stacking energy: -42.285 Base-Backbone interact. energy: -0.073 local terms energy: -53.008252 where: bonds (distance) C4'-P energy: -13.459 bonds (distance) P-C4' energy: -9.807 flat angles C4'-P-C4' energy: -13.555 flat angles P-C4'-P energy: -5.267 tors. eta vs tors. theta energy: -10.919 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: 8 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -141.079568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.079568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.209254 (E_RNA) where: Base-Base interactions energy: -87.554 where: short stacking energy: -39.575 Base-Backbone interact. energy: -0.023 local terms energy: -53.632379 where: bonds (distance) C4'-P energy: -14.755 bonds (distance) P-C4' energy: -13.460 flat angles C4'-P-C4' energy: -7.749 flat angles P-C4'-P energy: -7.645 tors. eta vs tors. theta energy: -10.024 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -134.047433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.047433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.341247 (E_RNA) where: Base-Base interactions energy: -81.003 where: short stacking energy: -38.961 Base-Backbone interact. energy: -0.340 local terms energy: -53.998940 where: bonds (distance) C4'-P energy: -14.730 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -16.198 flat angles P-C4'-P energy: 0.016 tors. eta vs tors. theta energy: -7.436 Dist. restrs. and SS energy: 1.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -238.027755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.027755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.392306 (E_RNA) where: Base-Base interactions energy: -161.902 where: short stacking energy: -67.121 Base-Backbone interact. energy: -0.378 local terms energy: -77.112345 where: bonds (distance) C4'-P energy: -16.813 bonds (distance) P-C4' energy: -15.973 flat angles C4'-P-C4' energy: -18.055 flat angles P-C4'-P energy: -9.464 tors. eta vs tors. theta energy: -16.807 Dist. restrs. and SS energy: 1.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -233.515735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.515735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.595294 (E_RNA) where: Base-Base interactions energy: -168.834 where: short stacking energy: -65.212 Base-Backbone interact. energy: -0.315 local terms energy: -66.446220 where: bonds (distance) C4'-P energy: -15.948 bonds (distance) P-C4' energy: -9.757 flat angles C4'-P-C4' energy: -15.926 flat angles P-C4'-P energy: -6.065 tors. eta vs tors. theta energy: -18.750 Dist. restrs. and SS energy: 2.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -207.938005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.938005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.922326 (E_RNA) where: Base-Base interactions energy: -141.887 where: short stacking energy: -60.257 Base-Backbone interact. energy: -0.217 local terms energy: -67.818133 where: bonds (distance) C4'-P energy: -13.746 bonds (distance) P-C4' energy: -16.439 flat angles C4'-P-C4' energy: -17.229 flat angles P-C4'-P energy: -8.577 tors. eta vs tors. theta energy: -11.828 Dist. restrs. and SS energy: 1.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -218.093524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.093524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.512583 (E_RNA) where: Base-Base interactions energy: -147.743 where: short stacking energy: -64.134 Base-Backbone interact. energy: 0.758 local terms energy: -72.527673 where: bonds (distance) C4'-P energy: -14.151 bonds (distance) P-C4' energy: -16.502 flat angles C4'-P-C4' energy: -14.539 flat angles P-C4'-P energy: -11.491 tors. eta vs tors. theta energy: -15.845 Dist. restrs. and SS energy: 1.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -157.704893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.704893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.817693 (E_RNA) where: Base-Base interactions energy: -101.868 where: short stacking energy: -37.316 Base-Backbone interact. energy: -0.253 local terms energy: -55.696188 where: bonds (distance) C4'-P energy: -17.251 bonds (distance) P-C4' energy: -16.713 flat angles C4'-P-C4' energy: -8.943 flat angles P-C4'-P energy: -8.959 tors. eta vs tors. theta energy: -3.831 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -155.339648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.339648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.339648 (E_RNA) where: Base-Base interactions energy: -86.996 where: short stacking energy: -45.533 Base-Backbone interact. energy: -0.169 local terms energy: -68.174062 where: bonds (distance) C4'-P energy: -13.686 bonds (distance) P-C4' energy: -14.237 flat angles C4'-P-C4' energy: -17.677 flat angles P-C4'-P energy: -10.023 tors. eta vs tors. theta energy: -12.551 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: 2 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -164.412657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.412657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.456344 (E_RNA) where: Base-Base interactions energy: -106.745 where: short stacking energy: -41.822 Base-Backbone interact. energy: -0.328 local terms energy: -57.383436 where: bonds (distance) C4'-P energy: -17.732 bonds (distance) P-C4' energy: -12.030 flat angles C4'-P-C4' energy: -12.935 flat angles P-C4'-P energy: -8.066 tors. eta vs tors. theta energy: -6.620 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: 353 Temperature: 1.250000 Total energy: -136.264464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.264464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.280028 (E_RNA) where: Base-Base interactions energy: -79.330 where: short stacking energy: -38.509 Base-Backbone interact. energy: -0.030 local terms energy: -56.919792 where: bonds (distance) C4'-P energy: -14.875 bonds (distance) P-C4' energy: -11.546 flat angles C4'-P-C4' energy: -13.304 flat angles P-C4'-P energy: -10.524 tors. eta vs tors. theta energy: -6.671 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: 353 Temperature: 1.300000 Total energy: -136.208307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.208307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.208307 (E_RNA) where: Base-Base interactions energy: -86.569 where: short stacking energy: -31.641 Base-Backbone interact. energy: 0.193 local terms energy: -49.832116 where: bonds (distance) C4'-P energy: -12.712 bonds (distance) P-C4' energy: -17.812 flat angles C4'-P-C4' energy: -13.880 flat angles P-C4'-P energy: -2.058 tors. eta vs tors. theta energy: -3.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -143.237626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.237626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.225654 (E_RNA) where: Base-Base interactions energy: -89.672 where: short stacking energy: -43.922 Base-Backbone interact. energy: -0.027 local terms energy: -54.526422 where: bonds (distance) C4'-P energy: -10.441 bonds (distance) P-C4' energy: -17.742 flat angles C4'-P-C4' energy: -13.760 flat angles P-C4'-P energy: -7.381 tors. eta vs tors. theta energy: -5.203 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -239.913344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.913344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.419651 (E_RNA) where: Base-Base interactions energy: -161.319 where: short stacking energy: -63.621 Base-Backbone interact. energy: -0.458 local terms energy: -79.642414 where: bonds (distance) C4'-P energy: -16.806 bonds (distance) P-C4' energy: -15.597 flat angles C4'-P-C4' energy: -15.961 flat angles P-C4'-P energy: -12.637 tors. eta vs tors. theta energy: -18.642 Dist. restrs. and SS energy: 1.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -221.972291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.972291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.362577 (E_RNA) where: Base-Base interactions energy: -166.154 where: short stacking energy: -66.859 Base-Backbone interact. energy: -0.260 local terms energy: -56.948506 where: bonds (distance) C4'-P energy: -11.745 bonds (distance) P-C4' energy: -15.536 flat angles C4'-P-C4' energy: -11.594 flat angles P-C4'-P energy: -0.296 tors. eta vs tors. theta energy: -17.778 Dist. restrs. and SS energy: 1.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -229.043304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.043304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.483376 (E_RNA) where: Base-Base interactions energy: -156.514 where: short stacking energy: -66.800 Base-Backbone interact. energy: -0.215 local terms energy: -73.754700 where: bonds (distance) C4'-P energy: -10.856 bonds (distance) P-C4' energy: -17.964 flat angles C4'-P-C4' energy: -18.463 flat angles P-C4'-P energy: -9.894 tors. eta vs tors. theta energy: -16.578 Dist. restrs. and SS energy: 1.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -216.814237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.814237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.274934 (E_RNA) where: Base-Base interactions energy: -144.252 where: short stacking energy: -54.372 Base-Backbone interact. energy: 0.161 local terms energy: -74.183340 where: bonds (distance) C4'-P energy: -16.399 bonds (distance) P-C4' energy: -15.494 flat angles C4'-P-C4' energy: -16.715 flat angles P-C4'-P energy: -7.713 tors. eta vs tors. theta energy: -17.863 Dist. restrs. and SS energy: 1.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -165.322908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.322908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.328575 (E_RNA) where: Base-Base interactions energy: -98.994 where: short stacking energy: -49.401 Base-Backbone interact. energy: -0.366 local terms energy: -65.968805 where: bonds (distance) C4'-P energy: -17.757 bonds (distance) P-C4' energy: -13.389 flat angles C4'-P-C4' energy: -16.493 flat angles P-C4'-P energy: -10.443 tors. eta vs tors. theta energy: -7.887 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: 354 Temperature: 1.150000 Total energy: -160.200777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.200777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.200777 (E_RNA) where: Base-Base interactions energy: -102.049 where: short stacking energy: -43.655 Base-Backbone interact. energy: -0.379 local terms energy: -57.772855 where: bonds (distance) C4'-P energy: -14.988 bonds (distance) P-C4' energy: -17.023 flat angles C4'-P-C4' energy: -13.409 flat angles P-C4'-P energy: -0.938 tors. eta vs tors. theta energy: -11.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -172.543156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.543156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.543156 (E_RNA) where: Base-Base interactions energy: -106.537 where: short stacking energy: -49.549 Base-Backbone interact. energy: -0.126 local terms energy: -65.880024 where: bonds (distance) C4'-P energy: -15.189 bonds (distance) P-C4' energy: -16.694 flat angles C4'-P-C4' energy: -12.838 flat angles P-C4'-P energy: -10.057 tors. eta vs tors. theta energy: -11.101 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: 8 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -148.927703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.927703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.927703 (E_RNA) where: Base-Base interactions energy: -88.220 where: short stacking energy: -49.165 Base-Backbone interact. energy: -0.146 local terms energy: -60.561815 where: bonds (distance) C4'-P energy: -11.919 bonds (distance) P-C4' energy: -16.959 flat angles C4'-P-C4' energy: -10.374 flat angles P-C4'-P energy: -10.970 tors. eta vs tors. theta energy: -10.340 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: 9, replica: 6 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -134.400099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.400099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.433961 (E_RNA) where: Base-Base interactions energy: -80.447 where: short stacking energy: -42.941 Base-Backbone interact. energy: -0.739 local terms energy: -53.247509 where: bonds (distance) C4'-P energy: -10.192 bonds (distance) P-C4' energy: -10.600 flat angles C4'-P-C4' energy: -13.043 flat angles P-C4'-P energy: -10.940 tors. eta vs tors. theta energy: -8.472 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: 354 Temperature: 1.350000 Total energy: -128.235549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.235549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.235549 (E_RNA) where: Base-Base interactions energy: -72.930 where: short stacking energy: -34.572 Base-Backbone interact. energy: 0.921 local terms energy: -56.226550 where: bonds (distance) C4'-P energy: -9.941 bonds (distance) P-C4' energy: -14.239 flat angles C4'-P-C4' energy: -13.361 flat angles P-C4'-P energy: -13.167 tors. eta vs tors. theta energy: -5.519 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: 1, replica: 10 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -230.947329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.947329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.644986 (E_RNA) where: Base-Base interactions energy: -155.841 where: short stacking energy: -61.843 Base-Backbone interact. energy: -0.203 local terms energy: -76.601418 where: bonds (distance) C4'-P energy: -16.606 bonds (distance) P-C4' energy: -15.480 flat angles C4'-P-C4' energy: -14.581 flat angles P-C4'-P energy: -12.939 tors. eta vs tors. theta energy: -16.995 Dist. restrs. and SS energy: 1.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -223.741428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.741428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.012255 (E_RNA) where: Base-Base interactions energy: -157.547 where: short stacking energy: -61.485 Base-Backbone interact. energy: -0.404 local terms energy: -68.060667 where: bonds (distance) C4'-P energy: -11.252 bonds (distance) P-C4' energy: -18.908 flat angles C4'-P-C4' energy: -14.978 flat angles P-C4'-P energy: -7.799 tors. eta vs tors. theta energy: -15.123 Dist. restrs. and SS energy: 2.271 (S_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: 355 Temperature: 1.000000 Total energy: -205.870694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.870694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.144185 (E_RNA) where: Base-Base interactions energy: -140.234 where: short stacking energy: -49.453 Base-Backbone interact. energy: -0.135 local terms energy: -66.775286 where: bonds (distance) C4'-P energy: -15.088 bonds (distance) P-C4' energy: -14.006 flat angles C4'-P-C4' energy: -17.990 flat angles P-C4'-P energy: -10.755 tors. eta vs tors. theta energy: -8.936 Dist. restrs. and SS energy: 1.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -211.844371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.844371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.765943 (E_RNA) where: Base-Base interactions energy: -142.412 where: short stacking energy: -51.426 Base-Backbone interact. energy: -0.253 local terms energy: -71.101253 where: bonds (distance) C4'-P energy: -14.213 bonds (distance) P-C4' energy: -15.173 flat angles C4'-P-C4' energy: -16.031 flat angles P-C4'-P energy: -12.183 tors. eta vs tors. theta energy: -13.501 Dist. restrs. and SS energy: 1.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -166.587075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.587075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.587075 (E_RNA) where: Base-Base interactions energy: -111.286 where: short stacking energy: -45.776 Base-Backbone interact. energy: -0.031 local terms energy: -55.269763 where: bonds (distance) C4'-P energy: -13.981 bonds (distance) P-C4' energy: -14.818 flat angles C4'-P-C4' energy: -15.586 flat angles P-C4'-P energy: -0.276 tors. eta vs tors. theta energy: -10.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -165.670871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.670871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.237019 (E_RNA) where: Base-Base interactions energy: -99.080 where: short stacking energy: -46.585 Base-Backbone interact. energy: -0.101 local terms energy: -67.056434 where: bonds (distance) C4'-P energy: -14.428 bonds (distance) P-C4' energy: -19.045 flat angles C4'-P-C4' energy: -9.834 flat angles P-C4'-P energy: -8.680 tors. eta vs tors. theta energy: -15.069 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -145.630294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.630294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.671126 (E_RNA) where: Base-Base interactions energy: -77.633 where: short stacking energy: -41.927 Base-Backbone interact. energy: -0.017 local terms energy: -68.020969 where: bonds (distance) C4'-P energy: -15.222 bonds (distance) P-C4' energy: -14.072 flat angles C4'-P-C4' energy: -16.482 flat angles P-C4'-P energy: -8.558 tors. eta vs tors. theta energy: -13.688 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: 6 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -140.988572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.988572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.992039 (E_RNA) where: Base-Base interactions energy: -83.073 where: short stacking energy: -42.180 Base-Backbone interact. energy: -0.422 local terms energy: -57.496659 where: bonds (distance) C4'-P energy: -11.792 bonds (distance) P-C4' energy: -14.247 flat angles C4'-P-C4' energy: -11.121 flat angles P-C4'-P energy: -8.772 tors. eta vs tors. theta energy: -11.564 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -155.350592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.350592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.477584 (E_RNA) where: Base-Base interactions energy: -112.653 where: short stacking energy: -40.822 Base-Backbone interact. energy: -1.174 local terms energy: -41.651116 where: bonds (distance) C4'-P energy: -5.735 bonds (distance) P-C4' energy: -13.267 flat angles C4'-P-C4' energy: -10.837 flat angles P-C4'-P energy: -5.780 tors. eta vs tors. theta energy: -6.031 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -135.363197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.363197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.363197 (E_RNA) where: Base-Base interactions energy: -73.595 where: short stacking energy: -34.716 Base-Backbone interact. energy: -0.251 local terms energy: -61.517095 where: bonds (distance) C4'-P energy: -17.641 bonds (distance) P-C4' energy: -13.682 flat angles C4'-P-C4' energy: -15.672 flat angles P-C4'-P energy: -8.746 tors. eta vs tors. theta energy: -5.776 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: 1, replica: 5 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -232.613897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.613897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.668583 (E_RNA) where: Base-Base interactions energy: -154.960 where: short stacking energy: -70.075 Base-Backbone interact. energy: -0.252 local terms energy: -78.456354 where: bonds (distance) C4'-P energy: -16.570 bonds (distance) P-C4' energy: -17.766 flat angles C4'-P-C4' energy: -15.872 flat angles P-C4'-P energy: -6.933 tors. eta vs tors. theta energy: -21.316 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -223.316866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.316866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.573926 (E_RNA) where: Base-Base interactions energy: -147.658 where: short stacking energy: -61.535 Base-Backbone interact. energy: -0.014 local terms energy: -76.902658 where: bonds (distance) C4'-P energy: -11.317 bonds (distance) P-C4' energy: -19.013 flat angles C4'-P-C4' energy: -17.518 flat angles P-C4'-P energy: -11.904 tors. eta vs tors. theta energy: -17.152 Dist. restrs. and SS energy: 1.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -229.459711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.459711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.200274 (E_RNA) where: Base-Base interactions energy: -153.357 where: short stacking energy: -64.701 Base-Backbone interact. energy: -0.145 local terms energy: -77.699016 where: bonds (distance) C4'-P energy: -14.615 bonds (distance) P-C4' energy: -14.822 flat angles C4'-P-C4' energy: -19.649 flat angles P-C4'-P energy: -11.719 tors. eta vs tors. theta energy: -16.895 Dist. restrs. and SS energy: 1.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -194.101488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.101488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.761713 (E_RNA) where: Base-Base interactions energy: -125.267 where: short stacking energy: -60.040 Base-Backbone interact. energy: 0.354 local terms energy: -69.847867 where: bonds (distance) C4'-P energy: -15.033 bonds (distance) P-C4' energy: -12.728 flat angles C4'-P-C4' energy: -17.448 flat angles P-C4'-P energy: -8.262 tors. eta vs tors. theta energy: -16.376 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -162.943282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.943282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.952645 (E_RNA) where: Base-Base interactions energy: -102.500 where: short stacking energy: -43.193 Base-Backbone interact. energy: -0.117 local terms energy: -60.335754 where: bonds (distance) C4'-P energy: -15.092 bonds (distance) P-C4' energy: -14.240 flat angles C4'-P-C4' energy: -13.273 flat angles P-C4'-P energy: -12.029 tors. eta vs tors. theta energy: -5.702 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: 2 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -158.780623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.780623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.781053 (E_RNA) where: Base-Base interactions energy: -94.266 where: short stacking energy: -41.889 Base-Backbone interact. energy: 0.484 local terms energy: -64.999893 where: bonds (distance) C4'-P energy: -17.455 bonds (distance) P-C4' energy: -10.288 flat angles C4'-P-C4' energy: -15.180 flat angles P-C4'-P energy: -12.539 tors. eta vs tors. theta energy: -9.538 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: 6 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -152.315039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.315039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.315039 (E_RNA) where: Base-Base interactions energy: -93.207 where: short stacking energy: -47.755 Base-Backbone interact. energy: -0.047 local terms energy: -59.061474 where: bonds (distance) C4'-P energy: -14.900 bonds (distance) P-C4' energy: -9.541 flat angles C4'-P-C4' energy: -15.813 flat angles P-C4'-P energy: -9.581 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: 7 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -141.752391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.752391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.180987 (E_RNA) where: Base-Base interactions energy: -86.451 where: short stacking energy: -37.047 Base-Backbone interact. energy: 0.484 local terms energy: -56.214122 where: bonds (distance) C4'-P energy: -14.391 bonds (distance) P-C4' energy: -10.724 flat angles C4'-P-C4' energy: -16.889 flat angles P-C4'-P energy: -8.297 tors. eta vs tors. theta energy: -5.912 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -156.944572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.944572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.009373 (E_RNA) where: Base-Base interactions energy: -98.273 where: short stacking energy: -40.546 Base-Backbone interact. energy: 0.342 local terms energy: -59.078541 where: bonds (distance) C4'-P energy: -13.407 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -9.230 flat angles P-C4'-P energy: -11.587 tors. eta vs tors. theta energy: -8.202 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: 9 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -124.051931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.051931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.127544 (E_RNA) where: Base-Base interactions energy: -64.802 where: short stacking energy: -29.643 Base-Backbone interact. energy: -0.639 local terms energy: -58.686020 where: bonds (distance) C4'-P energy: -15.642 bonds (distance) P-C4' energy: -15.516 flat angles C4'-P-C4' energy: -11.454 flat angles P-C4'-P energy: -7.264 tors. eta vs tors. theta energy: -8.811 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -232.496729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.496729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.544982 (E_RNA) where: Base-Base interactions energy: -158.420 where: short stacking energy: -60.536 Base-Backbone interact. energy: -0.440 local terms energy: -74.684879 where: bonds (distance) C4'-P energy: -11.852 bonds (distance) P-C4' energy: -19.352 flat angles C4'-P-C4' energy: -11.391 flat angles P-C4'-P energy: -13.016 tors. eta vs tors. theta energy: -19.073 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -219.619545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.619545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.825470 (E_RNA) where: Base-Base interactions energy: -150.907 where: short stacking energy: -58.998 Base-Backbone interact. energy: -0.256 local terms energy: -69.661925 where: bonds (distance) C4'-P energy: -15.332 bonds (distance) P-C4' energy: -14.844 flat angles C4'-P-C4' energy: -17.105 flat angles P-C4'-P energy: -10.087 tors. eta vs tors. theta energy: -12.294 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -214.493772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.493772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.493772 (E_RNA) where: Base-Base interactions energy: -148.133 where: short stacking energy: -65.177 Base-Backbone interact. energy: -0.288 local terms energy: -66.072537 where: bonds (distance) C4'-P energy: -13.526 bonds (distance) P-C4' energy: -13.660 flat angles C4'-P-C4' energy: -12.621 flat angles P-C4'-P energy: -11.394 tors. eta vs tors. theta energy: -14.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -173.430432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.430432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.430432 (E_RNA) where: Base-Base interactions energy: -101.246 where: short stacking energy: -47.715 Base-Backbone interact. energy: -0.100 local terms energy: -72.084657 where: bonds (distance) C4'-P energy: -16.531 bonds (distance) P-C4' energy: -16.200 flat angles C4'-P-C4' energy: -16.376 flat angles P-C4'-P energy: -8.999 tors. eta vs tors. theta energy: -13.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -188.820828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.820828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.145036 (E_RNA) where: Base-Base interactions energy: -115.348 where: short stacking energy: -56.135 Base-Backbone interact. energy: -1.246 local terms energy: -73.551181 where: bonds (distance) C4'-P energy: -13.612 bonds (distance) P-C4' energy: -15.147 flat angles C4'-P-C4' energy: -16.804 flat angles P-C4'-P energy: -10.182 tors. eta vs tors. theta energy: -17.805 Dist. restrs. and SS energy: 1.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -142.792885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.792885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.867415 (E_RNA) where: Base-Base interactions energy: -86.965 where: short stacking energy: -36.871 Base-Backbone interact. energy: -0.192 local terms energy: -55.710630 where: bonds (distance) C4'-P energy: -9.787 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -15.975 flat angles P-C4'-P energy: -8.376 tors. eta vs tors. theta energy: -4.919 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: 2 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -151.096084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.096084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.156933 (E_RNA) where: Base-Base interactions energy: -86.131 where: short stacking energy: -46.242 Base-Backbone interact. energy: -0.025 local terms energy: -65.000652 where: bonds (distance) C4'-P energy: -13.920 bonds (distance) P-C4' energy: -16.752 flat angles C4'-P-C4' energy: -11.999 flat angles P-C4'-P energy: -10.539 tors. eta vs tors. theta energy: -11.791 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: 8 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -132.815710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.815710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.909523 (E_RNA) where: Base-Base interactions energy: -77.504 where: short stacking energy: -40.354 Base-Backbone interact. energy: -0.858 local terms energy: -54.547474 where: bonds (distance) C4'-P energy: -14.705 bonds (distance) P-C4' energy: -11.701 flat angles C4'-P-C4' energy: -13.313 flat angles P-C4'-P energy: -7.084 tors. eta vs tors. theta energy: -7.745 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: 7 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -138.221739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.221739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.275089 (E_RNA) where: Base-Base interactions energy: -92.410 where: short stacking energy: -36.091 Base-Backbone interact. energy: -0.888 local terms energy: -44.977249 where: bonds (distance) C4'-P energy: -14.581 bonds (distance) P-C4' energy: -6.932 flat angles C4'-P-C4' energy: -12.208 flat angles P-C4'-P energy: -3.437 tors. eta vs tors. theta energy: -7.819 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -126.992662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.992662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.721629 (E_RNA) where: Base-Base interactions energy: -78.269 where: short stacking energy: -45.961 Base-Backbone interact. energy: -0.062 local terms energy: -51.390819 where: bonds (distance) C4'-P energy: -11.096 bonds (distance) P-C4' energy: -14.368 flat angles C4'-P-C4' energy: -13.173 flat angles P-C4'-P energy: -6.743 tors. eta vs tors. theta energy: -6.011 Dist. restrs. and SS energy: 2.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -218.615202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.615202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.556407 (E_RNA) where: Base-Base interactions energy: -160.259 where: short stacking energy: -57.680 Base-Backbone interact. energy: -0.407 local terms energy: -58.890561 where: bonds (distance) C4'-P energy: -16.495 bonds (distance) P-C4' energy: -12.133 flat angles C4'-P-C4' energy: -13.285 flat angles P-C4'-P energy: -7.196 tors. eta vs tors. theta energy: -9.781 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -222.234709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.234709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.464969 (E_RNA) where: Base-Base interactions energy: -159.326 where: short stacking energy: -61.616 Base-Backbone interact. energy: 0.231 local terms energy: -64.369967 where: bonds (distance) C4'-P energy: -15.248 bonds (distance) P-C4' energy: -15.054 flat angles C4'-P-C4' energy: -13.244 flat angles P-C4'-P energy: -4.968 tors. eta vs tors. theta energy: -15.857 Dist. restrs. and SS energy: 1.230 (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: 10 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -212.806765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.806765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.822599 (E_RNA) where: Base-Base interactions energy: -146.247 where: short stacking energy: -57.284 Base-Backbone interact. energy: -0.413 local terms energy: -66.162021 where: bonds (distance) C4'-P energy: -11.000 bonds (distance) P-C4' energy: -17.746 flat angles C4'-P-C4' energy: -14.694 flat angles P-C4'-P energy: -7.204 tors. eta vs tors. theta energy: -15.517 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: 1 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -173.120619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.120619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.162313 (E_RNA) where: Base-Base interactions energy: -108.378 where: short stacking energy: -59.137 Base-Backbone interact. energy: -1.145 local terms energy: -63.639529 where: bonds (distance) C4'-P energy: -12.207 bonds (distance) P-C4' energy: -15.058 flat angles C4'-P-C4' energy: -15.498 flat angles P-C4'-P energy: -9.991 tors. eta vs tors. theta energy: -10.886 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: 358 Temperature: 1.100000 Total energy: -153.085041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.085041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.142148 (E_RNA) where: Base-Base interactions energy: -84.915 where: short stacking energy: -45.365 Base-Backbone interact. energy: -0.031 local terms energy: -68.196631 where: bonds (distance) C4'-P energy: -16.370 bonds (distance) P-C4' energy: -14.223 flat angles C4'-P-C4' energy: -13.571 flat angles P-C4'-P energy: -10.534 tors. eta vs tors. theta energy: -13.498 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: 4 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -155.631543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.631543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.631543 (E_RNA) where: Base-Base interactions energy: -90.801 where: short stacking energy: -39.234 Base-Backbone interact. energy: -0.509 local terms energy: -64.321645 where: bonds (distance) C4'-P energy: -16.027 bonds (distance) P-C4' energy: -18.028 flat angles C4'-P-C4' energy: -14.430 flat angles P-C4'-P energy: -8.940 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: 7, replica: 8 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -151.289540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.289540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.289540 (E_RNA) where: Base-Base interactions energy: -86.093 where: short stacking energy: -43.757 Base-Backbone interact. energy: 0.362 local terms energy: -65.558427 where: bonds (distance) C4'-P energy: -15.351 bonds (distance) P-C4' energy: -15.667 flat angles C4'-P-C4' energy: -15.630 flat angles P-C4'-P energy: -10.804 tors. eta vs tors. theta energy: -8.107 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: 2 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -144.707207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.707207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.083208 (E_RNA) where: Base-Base interactions energy: -88.911 where: short stacking energy: -31.975 Base-Backbone interact. energy: -0.219 local terms energy: -55.953603 where: bonds (distance) C4'-P energy: -12.227 bonds (distance) P-C4' energy: -13.809 flat angles C4'-P-C4' energy: -14.422 flat angles P-C4'-P energy: -9.037 tors. eta vs tors. theta energy: -6.458 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: 9, replica: 9 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -134.303660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.303660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.353682 (E_RNA) where: Base-Base interactions energy: -83.395 where: short stacking energy: -26.103 Base-Backbone interact. energy: 0.519 local terms energy: -51.477329 where: bonds (distance) C4'-P energy: -7.784 bonds (distance) P-C4' energy: -15.728 flat angles C4'-P-C4' energy: -15.912 flat angles P-C4'-P energy: -8.727 tors. eta vs tors. theta energy: -3.326 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: 7 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -120.008940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.008940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.008940 (E_RNA) where: Base-Base interactions energy: -65.308 where: short stacking energy: -33.417 Base-Backbone interact. energy: -0.169 local terms energy: -54.531852 where: bonds (distance) C4'-P energy: -14.384 bonds (distance) P-C4' energy: -15.947 flat angles C4'-P-C4' energy: -12.080 flat angles P-C4'-P energy: -4.327 tors. eta vs tors. theta energy: -7.793 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: 1, replica: 3 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -230.262929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.262929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.203515 (E_RNA) where: Base-Base interactions energy: -158.261 where: short stacking energy: -65.186 Base-Backbone interact. energy: -0.891 local terms energy: -73.051475 where: bonds (distance) C4'-P energy: -15.157 bonds (distance) P-C4' energy: -15.342 flat angles C4'-P-C4' energy: -14.885 flat angles P-C4'-P energy: -11.149 tors. eta vs tors. theta energy: -16.518 Dist. restrs. and SS energy: 1.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -219.577595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.577595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.647457 (E_RNA) where: Base-Base interactions energy: -151.473 where: short stacking energy: -72.300 Base-Backbone interact. energy: -0.246 local terms energy: -68.928663 where: bonds (distance) C4'-P energy: -11.203 bonds (distance) P-C4' energy: -13.926 flat angles C4'-P-C4' energy: -16.243 flat angles P-C4'-P energy: -11.341 tors. eta vs tors. theta energy: -16.215 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -226.535546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.535546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.703914 (E_RNA) where: Base-Base interactions energy: -158.543 where: short stacking energy: -64.402 Base-Backbone interact. energy: -0.337 local terms energy: -67.823725 where: bonds (distance) C4'-P energy: -14.577 bonds (distance) P-C4' energy: -16.229 flat angles C4'-P-C4' energy: -10.499 flat angles P-C4'-P energy: -7.709 tors. eta vs tors. theta energy: -18.809 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: 4, replica: 6 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -151.818718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.818718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.818718 (E_RNA) where: Base-Base interactions energy: -86.650 where: short stacking energy: -50.127 Base-Backbone interact. energy: -0.838 local terms energy: -64.330632 where: bonds (distance) C4'-P energy: -15.546 bonds (distance) P-C4' energy: -15.109 flat angles C4'-P-C4' energy: -11.597 flat angles P-C4'-P energy: -13.044 tors. eta vs tors. theta energy: -9.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -164.465450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.465450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.522213 (E_RNA) where: Base-Base interactions energy: -100.193 where: short stacking energy: -53.887 Base-Backbone interact. energy: -0.089 local terms energy: -64.240423 where: bonds (distance) C4'-P energy: -11.338 bonds (distance) P-C4' energy: -17.536 flat angles C4'-P-C4' energy: -14.253 flat angles P-C4'-P energy: -9.402 tors. eta vs tors. theta energy: -11.711 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: 8 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -173.061234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.061234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.061234 (E_RNA) where: Base-Base interactions energy: -95.369 where: short stacking energy: -44.958 Base-Backbone interact. energy: 0.562 local terms energy: -78.254443 where: bonds (distance) C4'-P energy: -16.436 bonds (distance) P-C4' energy: -18.389 flat angles C4'-P-C4' energy: -16.636 flat angles P-C4'-P energy: -9.986 tors. eta vs tors. theta energy: -16.806 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: 7, replica: 4 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -149.016483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.016483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.351156 (E_RNA) where: Base-Base interactions energy: -94.443 where: short stacking energy: -52.278 Base-Backbone interact. energy: -0.063 local terms energy: -54.844977 where: bonds (distance) C4'-P energy: -10.935 bonds (distance) P-C4' energy: -12.904 flat angles C4'-P-C4' energy: -10.236 flat angles P-C4'-P energy: -9.467 tors. eta vs tors. theta energy: -11.304 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -134.340272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.340272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.365218 (E_RNA) where: Base-Base interactions energy: -83.661 where: short stacking energy: -43.310 Base-Backbone interact. energy: -0.165 local terms energy: -53.539136 where: bonds (distance) C4'-P energy: -17.182 bonds (distance) P-C4' energy: -10.535 flat angles C4'-P-C4' energy: -10.146 flat angles P-C4'-P energy: -9.376 tors. eta vs tors. theta energy: -6.301 Dist. restrs. and SS energy: 3.025 (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: 2 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -110.570489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.570489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.701081 (E_RNA) where: Base-Base interactions energy: -68.598 where: short stacking energy: -24.954 Base-Backbone interact. energy: -0.551 local terms energy: -41.551913 where: bonds (distance) C4'-P energy: -12.396 bonds (distance) P-C4' energy: -15.222 flat angles C4'-P-C4' energy: -9.775 flat angles P-C4'-P energy: -2.882 tors. eta vs tors. theta energy: -1.277 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -112.151973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.151973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.167174 (E_RNA) where: Base-Base interactions energy: -67.064 where: short stacking energy: -31.797 Base-Backbone interact. energy: -0.280 local terms energy: -44.823480 where: bonds (distance) C4'-P energy: -12.817 bonds (distance) P-C4' energy: -9.766 flat angles C4'-P-C4' energy: -11.694 flat angles P-C4'-P energy: -7.801 tors. eta vs tors. theta energy: -2.746 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: 3 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -235.649202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.649202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.479967 (E_RNA) where: Base-Base interactions energy: -168.891 where: short stacking energy: -63.767 Base-Backbone interact. energy: -0.236 local terms energy: -68.353405 where: bonds (distance) C4'-P energy: -14.806 bonds (distance) P-C4' energy: -15.431 flat angles C4'-P-C4' energy: -15.158 flat angles P-C4'-P energy: -6.904 tors. eta vs tors. theta energy: -16.055 Dist. restrs. and SS energy: 1.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -225.031157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.031157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.946584 (E_RNA) where: Base-Base interactions energy: -150.519 where: short stacking energy: -70.330 Base-Backbone interact. energy: 1.715 local terms energy: -78.141996 where: bonds (distance) C4'-P energy: -14.508 bonds (distance) P-C4' energy: -19.814 flat angles C4'-P-C4' energy: -15.430 flat angles P-C4'-P energy: -9.782 tors. eta vs tors. theta energy: -18.608 Dist. restrs. and SS energy: 1.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -204.143808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.143808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.247179 (E_RNA) where: Base-Base interactions energy: -140.450 where: short stacking energy: -64.867 Base-Backbone interact. energy: -0.310 local terms energy: -63.487009 where: bonds (distance) C4'-P energy: -12.473 bonds (distance) P-C4' energy: -13.539 flat angles C4'-P-C4' energy: -12.147 flat angles P-C4'-P energy: -9.246 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: 4, replica: 6 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -156.395769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.395769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.460343 (E_RNA) where: Base-Base interactions energy: -99.912 where: short stacking energy: -50.234 Base-Backbone interact. energy: -0.049 local terms energy: -56.499737 where: bonds (distance) C4'-P energy: -14.624 bonds (distance) P-C4' energy: -8.801 flat angles C4'-P-C4' energy: -14.750 flat angles P-C4'-P energy: -7.213 tors. eta vs tors. theta energy: -11.112 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: 1 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -158.895665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.895665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.039803 (E_RNA) where: Base-Base interactions energy: -96.646 where: short stacking energy: -38.593 Base-Backbone interact. energy: -0.421 local terms energy: -61.972777 where: bonds (distance) C4'-P energy: -17.653 bonds (distance) P-C4' energy: -15.454 flat angles C4'-P-C4' energy: -12.574 flat angles P-C4'-P energy: -4.706 tors. eta vs tors. theta energy: -11.585 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: 6, replica: 8 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -167.715921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.715921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.897288 (E_RNA) where: Base-Base interactions energy: -103.562 where: short stacking energy: -48.143 Base-Backbone interact. energy: -0.448 local terms energy: -63.887323 where: bonds (distance) C4'-P energy: -11.747 bonds (distance) P-C4' energy: -18.143 flat angles C4'-P-C4' energy: -14.906 flat angles P-C4'-P energy: -7.536 tors. eta vs tors. theta energy: -11.555 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: 7, replica: 9 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -141.904873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.904873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.908679 (E_RNA) where: Base-Base interactions energy: -78.181 where: short stacking energy: -33.249 Base-Backbone interact. energy: -0.266 local terms energy: -63.462548 where: bonds (distance) C4'-P energy: -15.049 bonds (distance) P-C4' energy: -17.269 flat angles C4'-P-C4' energy: -16.237 flat angles P-C4'-P energy: -9.060 tors. eta vs tors. theta energy: -5.849 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: 4 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -141.191461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.191461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.266960 (E_RNA) where: Base-Base interactions energy: -86.912 where: short stacking energy: -32.500 Base-Backbone interact. energy: -0.169 local terms energy: -54.185269 where: bonds (distance) C4'-P energy: -10.719 bonds (distance) P-C4' energy: -15.494 flat angles C4'-P-C4' energy: -12.965 flat angles P-C4'-P energy: -6.864 tors. eta vs tors. theta energy: -8.143 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: 7 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -121.610476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.610476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.679228 (E_RNA) where: Base-Base interactions energy: -71.819 where: short stacking energy: -38.120 Base-Backbone interact. energy: -0.135 local terms energy: -49.724552 where: bonds (distance) C4'-P energy: -7.294 bonds (distance) P-C4' energy: -17.091 flat angles C4'-P-C4' energy: -6.844 flat angles P-C4'-P energy: -9.330 tors. eta vs tors. theta energy: -9.166 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: 10, replica: 2 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -115.592382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.592382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.708721 (E_RNA) where: Base-Base interactions energy: -67.419 where: short stacking energy: -30.527 Base-Backbone interact. energy: -0.174 local terms energy: -48.115246 where: bonds (distance) C4'-P energy: -14.892 bonds (distance) P-C4' energy: -14.236 flat angles C4'-P-C4' energy: -12.495 flat angles P-C4'-P energy: -1.688 tors. eta vs tors. theta energy: -4.804 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: 3 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -221.158719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.158719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.109642 (E_RNA) where: Base-Base interactions energy: -150.996 where: short stacking energy: -68.352 Base-Backbone interact. energy: -0.335 local terms energy: -71.777919 where: bonds (distance) C4'-P energy: -17.907 bonds (distance) P-C4' energy: -15.356 flat angles C4'-P-C4' energy: -15.681 flat angles P-C4'-P energy: -9.390 tors. eta vs tors. theta energy: -13.445 Dist. restrs. and SS energy: 1.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -205.949093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.949093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.977321 (E_RNA) where: Base-Base interactions energy: -131.710 where: short stacking energy: -53.570 Base-Backbone interact. energy: 0.088 local terms energy: -76.355443 where: bonds (distance) C4'-P energy: -15.899 bonds (distance) P-C4' energy: -17.523 flat angles C4'-P-C4' energy: -18.456 flat angles P-C4'-P energy: -13.906 tors. eta vs tors. theta energy: -10.571 Dist. restrs. and SS energy: 2.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -201.971799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.971799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.119216 (E_RNA) where: Base-Base interactions energy: -137.333 where: short stacking energy: -58.470 Base-Backbone interact. energy: -0.128 local terms energy: -65.657589 where: bonds (distance) C4'-P energy: -15.298 bonds (distance) P-C4' energy: -12.942 flat angles C4'-P-C4' energy: -13.037 flat angles P-C4'-P energy: -10.465 tors. eta vs tors. theta energy: -13.915 Dist. restrs. and SS energy: 1.147 (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: 1 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -167.306176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.306176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.355564 (E_RNA) where: Base-Base interactions energy: -96.458 where: short stacking energy: -48.745 Base-Backbone interact. energy: -0.029 local terms energy: -70.868515 where: bonds (distance) C4'-P energy: -16.370 bonds (distance) P-C4' energy: -17.591 flat angles C4'-P-C4' energy: -16.554 flat angles P-C4'-P energy: -5.749 tors. eta vs tors. theta energy: -14.605 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: 6 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -155.067833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.067833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.098208 (E_RNA) where: Base-Base interactions energy: -91.006 where: short stacking energy: -47.658 Base-Backbone interact. energy: -0.928 local terms energy: -63.164440 where: bonds (distance) C4'-P energy: -15.272 bonds (distance) P-C4' energy: -15.321 flat angles C4'-P-C4' energy: -12.209 flat angles P-C4'-P energy: -9.597 tors. eta vs tors. theta energy: -10.765 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -148.191692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.191692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.404331 (E_RNA) where: Base-Base interactions energy: -86.172 where: short stacking energy: -45.953 Base-Backbone interact. energy: -0.056 local terms energy: -63.176585 where: bonds (distance) C4'-P energy: -15.745 bonds (distance) P-C4' energy: -17.322 flat angles C4'-P-C4' energy: -12.949 flat angles P-C4'-P energy: -11.423 tors. eta vs tors. theta energy: -5.738 Dist. restrs. and SS energy: 1.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -155.145984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.145984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.203778 (E_RNA) where: Base-Base interactions energy: -97.858 where: short stacking energy: -40.518 Base-Backbone interact. energy: -0.102 local terms energy: -57.243461 where: bonds (distance) C4'-P energy: -13.717 bonds (distance) P-C4' energy: -15.261 flat angles C4'-P-C4' energy: -14.178 flat angles P-C4'-P energy: -4.495 tors. eta vs tors. theta energy: -9.592 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -142.485842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.485842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.760323 (E_RNA) where: Base-Base interactions energy: -85.612 where: short stacking energy: -31.290 Base-Backbone interact. energy: -0.454 local terms energy: -56.694645 where: bonds (distance) C4'-P energy: -14.819 bonds (distance) P-C4' energy: -12.703 flat angles C4'-P-C4' energy: -16.598 flat angles P-C4'-P energy: -5.921 tors. eta vs tors. theta energy: -6.654 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: 9, replica: 7 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -137.645976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.645976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.645976 (E_RNA) where: Base-Base interactions energy: -83.415 where: short stacking energy: -40.060 Base-Backbone interact. energy: -0.454 local terms energy: -53.776308 where: bonds (distance) C4'-P energy: -8.404 bonds (distance) P-C4' energy: -11.899 flat angles C4'-P-C4' energy: -14.936 flat angles P-C4'-P energy: -9.687 tors. eta vs tors. theta energy: -8.850 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: 10, replica: 2 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -119.962972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.962972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.998271 (E_RNA) where: Base-Base interactions energy: -65.908 where: short stacking energy: -35.533 Base-Backbone interact. energy: -0.194 local terms energy: -53.896136 where: bonds (distance) C4'-P energy: -10.412 bonds (distance) P-C4' energy: -14.728 flat angles C4'-P-C4' energy: -12.847 flat angles P-C4'-P energy: -7.457 tors. eta vs tors. theta energy: -8.452 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -231.809417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.809417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.308759 (E_RNA) where: Base-Base interactions energy: -166.279 where: short stacking energy: -69.406 Base-Backbone interact. energy: -0.306 local terms energy: -66.723757 where: bonds (distance) C4'-P energy: -15.013 bonds (distance) P-C4' energy: -11.532 flat angles C4'-P-C4' energy: -13.721 flat angles P-C4'-P energy: -9.993 tors. eta vs tors. theta energy: -16.466 Dist. restrs. and SS energy: 1.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -231.025093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.025093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.823480 (E_RNA) where: Base-Base interactions energy: -158.578 where: short stacking energy: -60.717 Base-Backbone interact. energy: -0.313 local terms energy: -73.931920 where: bonds (distance) C4'-P energy: -15.625 bonds (distance) P-C4' energy: -16.414 flat angles C4'-P-C4' energy: -17.801 flat angles P-C4'-P energy: -9.413 tors. eta vs tors. theta energy: -14.679 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: 3, replica: 1 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -168.214563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.214563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.214563 (E_RNA) where: Base-Base interactions energy: -103.491 where: short stacking energy: -46.898 Base-Backbone interact. energy: -0.550 local terms energy: -64.173867 where: bonds (distance) C4'-P energy: -14.283 bonds (distance) P-C4' energy: -14.387 flat angles C4'-P-C4' energy: -15.694 flat angles P-C4'-P energy: -9.355 tors. eta vs tors. theta energy: -10.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -199.278896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.278896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.512288 (E_RNA) where: Base-Base interactions energy: -145.351 where: short stacking energy: -55.095 Base-Backbone interact. energy: -0.329 local terms energy: -53.832854 where: bonds (distance) C4'-P energy: -12.061 bonds (distance) P-C4' energy: -10.841 flat angles C4'-P-C4' energy: -9.737 flat angles P-C4'-P energy: -8.681 tors. eta vs tors. theta energy: -12.512 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: 5, replica: 6 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -175.742128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.742128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.742128 (E_RNA) where: Base-Base interactions energy: -114.415 where: short stacking energy: -46.763 Base-Backbone interact. energy: -0.380 local terms energy: -60.947878 where: bonds (distance) C4'-P energy: -17.198 bonds (distance) P-C4' energy: -12.270 flat angles C4'-P-C4' energy: -11.297 flat angles P-C4'-P energy: -8.160 tors. eta vs tors. theta energy: -12.022 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: 6, replica: 9 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -144.055876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.055876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.770647 (E_RNA) where: Base-Base interactions energy: -87.734 where: short stacking energy: -44.516 Base-Backbone interact. energy: 0.318 local terms energy: -57.354308 where: bonds (distance) C4'-P energy: -10.959 bonds (distance) P-C4' energy: -15.864 flat angles C4'-P-C4' energy: -13.743 flat angles P-C4'-P energy: -9.427 tors. eta vs tors. theta energy: -7.361 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -140.740837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.740837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.740837 (E_RNA) where: Base-Base interactions energy: -92.357 where: short stacking energy: -33.682 Base-Backbone interact. energy: -0.195 local terms energy: -48.189222 where: bonds (distance) C4'-P energy: -16.498 bonds (distance) P-C4' energy: -13.859 flat angles C4'-P-C4' energy: -9.817 flat angles P-C4'-P energy: -2.927 tors. eta vs tors. theta energy: -5.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -144.195977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.195977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.230272 (E_RNA) where: Base-Base interactions energy: -81.650 where: short stacking energy: -35.519 Base-Backbone interact. energy: -0.032 local terms energy: -62.547966 where: bonds (distance) C4'-P energy: -15.294 bonds (distance) P-C4' energy: -17.022 flat angles C4'-P-C4' energy: -13.558 flat angles P-C4'-P energy: -8.420 tors. eta vs tors. theta energy: -8.254 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: 7 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -141.610343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.610343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.588834 (E_RNA) where: Base-Base interactions energy: -80.231 where: short stacking energy: -45.790 Base-Backbone interact. energy: -0.110 local terms energy: -62.248251 where: bonds (distance) C4'-P energy: -13.766 bonds (distance) P-C4' energy: -12.661 flat angles C4'-P-C4' energy: -18.887 flat angles P-C4'-P energy: -4.675 tors. eta vs tors. theta energy: -12.259 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -86.566895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.566895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.092251 (E_RNA) where: Base-Base interactions energy: -43.158 where: short stacking energy: -18.417 Base-Backbone interact. energy: -0.183 local terms energy: -43.751246 where: bonds (distance) C4'-P energy: -9.157 bonds (distance) P-C4' energy: -15.843 flat angles C4'-P-C4' energy: -12.254 flat angles P-C4'-P energy: -6.378 tors. eta vs tors. theta energy: -0.120 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -234.082020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.082020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.340879 (E_RNA) where: Base-Base interactions energy: -168.460 where: short stacking energy: -63.134 Base-Backbone interact. energy: 0.111 local terms energy: -66.992110 where: bonds (distance) C4'-P energy: -10.763 bonds (distance) P-C4' energy: -19.063 flat angles C4'-P-C4' energy: -14.054 flat angles P-C4'-P energy: -7.394 tors. eta vs tors. theta energy: -15.718 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -225.782929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.782929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.109160 (E_RNA) where: Base-Base interactions energy: -154.150 where: short stacking energy: -64.563 Base-Backbone interact. energy: -0.313 local terms energy: -72.647057 where: bonds (distance) C4'-P energy: -15.829 bonds (distance) P-C4' energy: -18.877 flat angles C4'-P-C4' energy: -13.782 flat angles P-C4'-P energy: -7.385 tors. eta vs tors. theta energy: -16.775 Dist. restrs. and SS energy: 1.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -184.767511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.767511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.207382 (E_RNA) where: Base-Base interactions energy: -116.682 where: short stacking energy: -50.015 Base-Backbone interact. energy: -0.918 local terms energy: -68.607832 where: bonds (distance) C4'-P energy: -12.325 bonds (distance) P-C4' energy: -15.938 flat angles C4'-P-C4' energy: -15.920 flat angles P-C4'-P energy: -12.419 tors. eta vs tors. theta energy: -12.005 Dist. restrs. and SS energy: 1.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -182.595792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.595792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.608814 (E_RNA) where: Base-Base interactions energy: -120.475 where: short stacking energy: -48.975 Base-Backbone interact. energy: -0.171 local terms energy: -61.962928 where: bonds (distance) C4'-P energy: -14.220 bonds (distance) P-C4' energy: -16.147 flat angles C4'-P-C4' energy: -14.256 flat angles P-C4'-P energy: -5.745 tors. eta vs tors. theta energy: -11.594 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: 10 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -187.491787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.491787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.883293 (E_RNA) where: Base-Base interactions energy: -119.710 where: short stacking energy: -46.608 Base-Backbone interact. energy: -0.178 local terms energy: -68.994560 where: bonds (distance) C4'-P energy: -15.440 bonds (distance) P-C4' energy: -16.626 flat angles C4'-P-C4' energy: -16.355 flat angles P-C4'-P energy: -11.774 tors. eta vs tors. theta energy: -8.800 Dist. restrs. and SS energy: 1.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -166.328348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.328348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.350746 (E_RNA) where: Base-Base interactions energy: -107.982 where: short stacking energy: -40.537 Base-Backbone interact. energy: -0.228 local terms energy: -58.140548 where: bonds (distance) C4'-P energy: -16.353 bonds (distance) P-C4' energy: -15.307 flat angles C4'-P-C4' energy: -10.268 flat angles P-C4'-P energy: -7.624 tors. eta vs tors. theta energy: -8.589 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -146.215108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.215108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.455979 (E_RNA) where: Base-Base interactions energy: -80.136 where: short stacking energy: -38.795 Base-Backbone interact. energy: -0.085 local terms energy: -67.235061 where: bonds (distance) C4'-P energy: -17.607 bonds (distance) P-C4' energy: -14.572 flat angles C4'-P-C4' energy: -15.244 flat angles P-C4'-P energy: -11.859 tors. eta vs tors. theta energy: -7.953 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -140.015678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.015678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.694679 (E_RNA) where: Base-Base interactions energy: -86.727 where: short stacking energy: -38.384 Base-Backbone interact. energy: -0.039 local terms energy: -53.929127 where: bonds (distance) C4'-P energy: -13.795 bonds (distance) P-C4' energy: -13.866 flat angles C4'-P-C4' energy: -12.209 flat angles P-C4'-P energy: -6.348 tors. eta vs tors. theta energy: -7.710 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -148.527263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.527263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.547391 (E_RNA) where: Base-Base interactions energy: -84.420 where: short stacking energy: -41.342 Base-Backbone interact. energy: -1.501 local terms energy: -62.626479 where: bonds (distance) C4'-P energy: -18.427 bonds (distance) P-C4' energy: -15.325 flat angles C4'-P-C4' energy: -10.426 flat angles P-C4'-P energy: -6.373 tors. eta vs tors. theta energy: -12.076 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: 2 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -125.524183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.524183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.559208 (E_RNA) where: Base-Base interactions energy: -76.499 where: short stacking energy: -28.802 Base-Backbone interact. energy: -0.360 local terms energy: -48.700756 where: bonds (distance) C4'-P energy: -15.535 bonds (distance) P-C4' energy: -17.020 flat angles C4'-P-C4' energy: -6.802 flat angles P-C4'-P energy: -7.222 tors. eta vs tors. theta energy: -2.123 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: 364 Temperature: 0.900000 Total energy: -227.032948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.032948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.377214 (E_RNA) where: Base-Base interactions energy: -153.648 where: short stacking energy: -63.772 Base-Backbone interact. energy: -0.458 local terms energy: -74.270903 where: bonds (distance) C4'-P energy: -15.761 bonds (distance) P-C4' energy: -17.091 flat angles C4'-P-C4' energy: -14.383 flat angles P-C4'-P energy: -9.896 tors. eta vs tors. theta energy: -17.140 Dist. restrs. and SS energy: 1.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -222.017100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.017100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.199275 (E_RNA) where: Base-Base interactions energy: -152.932 where: short stacking energy: -58.995 Base-Backbone interact. energy: -0.281 local terms energy: -70.986254 where: bonds (distance) C4'-P energy: -14.872 bonds (distance) P-C4' energy: -18.416 flat angles C4'-P-C4' energy: -13.926 flat angles P-C4'-P energy: -9.885 tors. eta vs tors. theta energy: -13.887 Dist. restrs. and SS energy: 2.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -187.686632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.686632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.867373 (E_RNA) where: Base-Base interactions energy: -117.252 where: short stacking energy: -52.104 Base-Backbone interact. energy: -0.124 local terms energy: -70.491430 where: bonds (distance) C4'-P energy: -14.769 bonds (distance) P-C4' energy: -16.179 flat angles C4'-P-C4' energy: -13.914 flat angles P-C4'-P energy: -8.005 tors. eta vs tors. theta energy: -17.625 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -169.109206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.109206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.484525 (E_RNA) where: Base-Base interactions energy: -106.821 where: short stacking energy: -51.741 Base-Backbone interact. energy: -0.190 local terms energy: -63.473290 where: bonds (distance) C4'-P energy: -13.467 bonds (distance) P-C4' energy: -12.907 flat angles C4'-P-C4' energy: -16.410 flat angles P-C4'-P energy: -8.655 tors. eta vs tors. theta energy: -12.034 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -181.521544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.521544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.554700 (E_RNA) where: Base-Base interactions energy: -123.305 where: short stacking energy: -53.850 Base-Backbone interact. energy: -0.293 local terms energy: -57.956130 where: bonds (distance) C4'-P energy: -11.301 bonds (distance) P-C4' energy: -15.660 flat angles C4'-P-C4' energy: -9.345 flat angles P-C4'-P energy: -7.716 tors. eta vs tors. theta energy: -13.935 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: 4 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -147.996455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.996455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.996455 (E_RNA) where: Base-Base interactions energy: -94.374 where: short stacking energy: -31.585 Base-Backbone interact. energy: 1.441 local terms energy: -55.063348 where: bonds (distance) C4'-P energy: -13.307 bonds (distance) P-C4' energy: -16.886 flat angles C4'-P-C4' energy: -16.281 flat angles P-C4'-P energy: -7.796 tors. eta vs tors. theta energy: -0.794 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: 7, replica: 9 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -146.379387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.379387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.437554 (E_RNA) where: Base-Base interactions energy: -84.497 where: short stacking energy: -42.744 Base-Backbone interact. energy: -0.081 local terms energy: -61.859295 where: bonds (distance) C4'-P energy: -12.740 bonds (distance) P-C4' energy: -13.542 flat angles C4'-P-C4' energy: -16.631 flat angles P-C4'-P energy: -9.012 tors. eta vs tors. theta energy: -9.934 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -146.042777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.042777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.023726 (E_RNA) where: Base-Base interactions energy: -90.045 where: short stacking energy: -42.868 Base-Backbone interact. energy: -0.029 local terms energy: -56.949459 where: bonds (distance) C4'-P energy: -17.773 bonds (distance) P-C4' energy: -14.215 flat angles C4'-P-C4' energy: -13.162 flat angles P-C4'-P energy: -7.971 tors. eta vs tors. theta energy: -3.827 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -122.258334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.258334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.280956 (E_RNA) where: Base-Base interactions energy: -65.421 where: short stacking energy: -40.916 Base-Backbone interact. energy: -0.008 local terms energy: -56.851332 where: bonds (distance) C4'-P energy: -13.248 bonds (distance) P-C4' energy: -17.274 flat angles C4'-P-C4' energy: -16.948 flat angles P-C4'-P energy: -5.955 tors. eta vs tors. theta energy: -3.427 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: 8 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -135.537571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.537571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.582690 (E_RNA) where: Base-Base interactions energy: -73.608 where: short stacking energy: -38.621 Base-Backbone interact. energy: -0.016 local terms energy: -61.958273 where: bonds (distance) C4'-P energy: -15.579 bonds (distance) P-C4' energy: -10.365 flat angles C4'-P-C4' energy: -15.588 flat angles P-C4'-P energy: -9.142 tors. eta vs tors. theta energy: -11.284 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: 3 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -232.120419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.120419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.696132 (E_RNA) where: Base-Base interactions energy: -163.496 where: short stacking energy: -60.530 Base-Backbone interact. energy: -0.311 local terms energy: -69.889490 where: bonds (distance) C4'-P energy: -11.957 bonds (distance) P-C4' energy: -14.954 flat angles C4'-P-C4' energy: -17.348 flat angles P-C4'-P energy: -10.580 tors. eta vs tors. theta energy: -15.050 Dist. restrs. and SS energy: 1.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -187.774359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.774359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.790539 (E_RNA) where: Base-Base interactions energy: -118.430 where: short stacking energy: -55.783 Base-Backbone interact. energy: -0.414 local terms energy: -68.946121 where: bonds (distance) C4'-P energy: -13.659 bonds (distance) P-C4' energy: -11.373 flat angles C4'-P-C4' energy: -15.153 flat angles P-C4'-P energy: -12.498 tors. eta vs tors. theta energy: -16.264 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: 5 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -219.190262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.190262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.738592 (E_RNA) where: Base-Base interactions energy: -148.280 where: short stacking energy: -61.446 Base-Backbone interact. energy: 0.396 local terms energy: -72.854360 where: bonds (distance) C4'-P energy: -7.992 bonds (distance) P-C4' energy: -18.398 flat angles C4'-P-C4' energy: -18.804 flat angles P-C4'-P energy: -13.631 tors. eta vs tors. theta energy: -14.030 Dist. restrs. and SS energy: 1.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -198.166461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.166461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.646030 (E_RNA) where: Base-Base interactions energy: -136.417 where: short stacking energy: -50.996 Base-Backbone interact. energy: -1.192 local terms energy: -61.036819 where: bonds (distance) C4'-P energy: -11.420 bonds (distance) P-C4' energy: -17.534 flat angles C4'-P-C4' energy: -11.189 flat angles P-C4'-P energy: -9.886 tors. eta vs tors. theta energy: -11.007 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -192.743310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.743310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.743310 (E_RNA) where: Base-Base interactions energy: -123.467 where: short stacking energy: -55.128 Base-Backbone interact. energy: -0.668 local terms energy: -68.608299 where: bonds (distance) C4'-P energy: -16.304 bonds (distance) P-C4' energy: -13.377 flat angles C4'-P-C4' energy: -17.212 flat angles P-C4'-P energy: -7.274 tors. eta vs tors. theta energy: -14.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -165.658839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.658839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.839392 (E_RNA) where: Base-Base interactions energy: -96.267 where: short stacking energy: -54.395 Base-Backbone interact. energy: 0.266 local terms energy: -69.838270 where: bonds (distance) C4'-P energy: -17.507 bonds (distance) P-C4' energy: -17.006 flat angles C4'-P-C4' energy: -9.800 flat angles P-C4'-P energy: -10.344 tors. eta vs tors. theta energy: -15.181 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: 7, replica: 4 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -134.881892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.881892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.941863 (E_RNA) where: Base-Base interactions energy: -77.027 where: short stacking energy: -42.468 Base-Backbone interact. energy: 0.481 local terms energy: -58.395678 where: bonds (distance) C4'-P energy: -14.010 bonds (distance) P-C4' energy: -16.464 flat angles C4'-P-C4' energy: -11.220 flat angles P-C4'-P energy: -7.097 tors. eta vs tors. theta energy: -9.605 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -133.388612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.388612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.388612 (E_RNA) where: Base-Base interactions energy: -89.268 where: short stacking energy: -32.767 Base-Backbone interact. energy: -0.047 local terms energy: -44.073147 where: bonds (distance) C4'-P energy: -7.696 bonds (distance) P-C4' energy: -13.854 flat angles C4'-P-C4' energy: -12.178 flat angles P-C4'-P energy: -3.299 tors. eta vs tors. theta energy: -7.046 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: 9, replica: 7 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -153.589244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.589244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.599259 (E_RNA) where: Base-Base interactions energy: -95.876 where: short stacking energy: -55.614 Base-Backbone interact. energy: 1.296 local terms energy: -59.019310 where: bonds (distance) C4'-P energy: -14.102 bonds (distance) P-C4' energy: -12.190 flat angles C4'-P-C4' energy: -10.565 flat angles P-C4'-P energy: -7.405 tors. eta vs tors. theta energy: -14.757 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -140.878447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.878447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.965481 (E_RNA) where: Base-Base interactions energy: -86.355 where: short stacking energy: -32.779 Base-Backbone interact. energy: -0.259 local terms energy: -54.351830 where: bonds (distance) C4'-P energy: -14.226 bonds (distance) P-C4' energy: -13.632 flat angles C4'-P-C4' energy: -15.248 flat angles P-C4'-P energy: -3.584 tors. eta vs tors. theta energy: -7.661 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -238.451861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.451861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.332201 (E_RNA) where: Base-Base interactions energy: -166.937 where: short stacking energy: -66.560 Base-Backbone interact. energy: -0.576 local terms energy: -72.819771 where: bonds (distance) C4'-P energy: -18.055 bonds (distance) P-C4' energy: -17.526 flat angles C4'-P-C4' energy: -12.034 flat angles P-C4'-P energy: -9.949 tors. eta vs tors. theta energy: -15.255 Dist. restrs. and SS energy: 1.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -192.609790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.609790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.693568 (E_RNA) where: Base-Base interactions energy: -123.855 where: short stacking energy: -54.365 Base-Backbone interact. energy: 0.243 local terms energy: -69.081323 where: bonds (distance) C4'-P energy: -14.192 bonds (distance) P-C4' energy: -16.853 flat angles C4'-P-C4' energy: -14.532 flat angles P-C4'-P energy: -10.722 tors. eta vs tors. theta energy: -12.782 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: 5 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -213.674783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.674783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.291649 (E_RNA) where: Base-Base interactions energy: -149.416 where: short stacking energy: -60.551 Base-Backbone interact. energy: -0.242 local terms energy: -66.633636 where: bonds (distance) C4'-P energy: -13.902 bonds (distance) P-C4' energy: -14.528 flat angles C4'-P-C4' energy: -15.799 flat angles P-C4'-P energy: -7.627 tors. eta vs tors. theta energy: -14.778 Dist. restrs. and SS energy: 2.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -180.254822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.254822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.146694 (E_RNA) where: Base-Base interactions energy: -117.230 where: short stacking energy: -49.294 Base-Backbone interact. energy: -0.197 local terms energy: -63.719805 where: bonds (distance) C4'-P energy: -12.478 bonds (distance) P-C4' energy: -17.220 flat angles C4'-P-C4' energy: -16.664 flat angles P-C4'-P energy: -6.137 tors. eta vs tors. theta energy: -11.221 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -184.285671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.285671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.344424 (E_RNA) where: Base-Base interactions energy: -113.814 where: short stacking energy: -56.511 Base-Backbone interact. energy: -0.285 local terms energy: -70.245856 where: bonds (distance) C4'-P energy: -14.330 bonds (distance) P-C4' energy: -17.503 flat angles C4'-P-C4' energy: -12.779 flat angles P-C4'-P energy: -9.350 tors. eta vs tors. theta energy: -16.284 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: 9 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -163.359837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.359837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.423178 (E_RNA) where: Base-Base interactions energy: -94.533 where: short stacking energy: -45.689 Base-Backbone interact. energy: -0.088 local terms energy: -68.801929 where: bonds (distance) C4'-P energy: -14.109 bonds (distance) P-C4' energy: -16.696 flat angles C4'-P-C4' energy: -18.075 flat angles P-C4'-P energy: -6.443 tors. eta vs tors. theta energy: -13.479 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -145.308572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.308572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.491058 (E_RNA) where: Base-Base interactions energy: -83.973 where: short stacking energy: -41.108 Base-Backbone interact. energy: 0.712 local terms energy: -62.230172 where: bonds (distance) C4'-P energy: -16.359 bonds (distance) P-C4' energy: -15.591 flat angles C4'-P-C4' energy: -16.298 flat angles P-C4'-P energy: -6.077 tors. eta vs tors. theta energy: -7.904 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: 366 Temperature: 1.250000 Total energy: -140.810638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.810638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.810638 (E_RNA) where: Base-Base interactions energy: -80.748 where: short stacking energy: -37.638 Base-Backbone interact. energy: -0.257 local terms energy: -59.805895 where: bonds (distance) C4'-P energy: -15.402 bonds (distance) P-C4' energy: -15.835 flat angles C4'-P-C4' energy: -13.681 flat angles P-C4'-P energy: -9.645 tors. eta vs tors. theta energy: -5.242 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: 9, replica: 8 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -150.823138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.823138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.040056 (E_RNA) where: Base-Base interactions energy: -94.034 where: short stacking energy: -38.485 Base-Backbone interact. energy: -0.723 local terms energy: -56.283620 where: bonds (distance) C4'-P energy: -12.697 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -13.197 flat angles P-C4'-P energy: -9.334 tors. eta vs tors. theta energy: -5.871 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -126.436679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.436679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.500094 (E_RNA) where: Base-Base interactions energy: -75.323 where: short stacking energy: -32.779 Base-Backbone interact. energy: -0.905 local terms energy: -53.272524 where: bonds (distance) C4'-P energy: -14.669 bonds (distance) P-C4' energy: -14.239 flat angles C4'-P-C4' energy: -14.112 flat angles P-C4'-P energy: -8.347 tors. eta vs tors. theta energy: -1.905 Dist. restrs. and SS energy: 3.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -238.693959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.693959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.225932 (E_RNA) where: Base-Base interactions energy: -168.534 where: short stacking energy: -69.256 Base-Backbone interact. energy: -0.410 local terms energy: -71.282419 where: bonds (distance) C4'-P energy: -14.391 bonds (distance) P-C4' energy: -14.322 flat angles C4'-P-C4' energy: -17.543 flat angles P-C4'-P energy: -9.312 tors. eta vs tors. theta energy: -15.715 Dist. restrs. and SS energy: 1.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -236.157058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.157058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.790292 (E_RNA) where: Base-Base interactions energy: -160.972 where: short stacking energy: -62.399 Base-Backbone interact. energy: -0.214 local terms energy: -76.604502 where: bonds (distance) C4'-P energy: -15.596 bonds (distance) P-C4' energy: -17.435 flat angles C4'-P-C4' energy: -18.721 flat angles P-C4'-P energy: -9.238 tors. eta vs tors. theta energy: -15.615 Dist. restrs. and SS energy: 1.633 (S_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: 367 Temperature: 1.000000 Total energy: -196.737627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.737627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.737627 (E_RNA) where: Base-Base interactions energy: -127.454 where: short stacking energy: -56.774 Base-Backbone interact. energy: -0.339 local terms energy: -68.945142 where: bonds (distance) C4'-P energy: -13.827 bonds (distance) P-C4' energy: -17.296 flat angles C4'-P-C4' energy: -16.505 flat angles P-C4'-P energy: -11.052 tors. eta vs tors. theta energy: -10.265 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: 367 Temperature: 1.050000 Total energy: -183.054142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.054142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.555674 (E_RNA) where: Base-Base interactions energy: -117.310 where: short stacking energy: -53.245 Base-Backbone interact. energy: -0.183 local terms energy: -66.063098 where: bonds (distance) C4'-P energy: -18.183 bonds (distance) P-C4' energy: -18.125 flat angles C4'-P-C4' energy: -12.318 flat angles P-C4'-P energy: -6.448 tors. eta vs tors. theta energy: -10.989 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -185.246697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.246697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.306636 (E_RNA) where: Base-Base interactions energy: -121.163 where: short stacking energy: -56.151 Base-Backbone interact. energy: -0.216 local terms energy: -63.926764 where: bonds (distance) C4'-P energy: -14.006 bonds (distance) P-C4' energy: -15.561 flat angles C4'-P-C4' energy: -14.876 flat angles P-C4'-P energy: -6.905 tors. eta vs tors. theta energy: -12.578 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -144.285259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.285259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.285259 (E_RNA) where: Base-Base interactions energy: -80.160 where: short stacking energy: -43.095 Base-Backbone interact. energy: -0.023 local terms energy: -64.102760 where: bonds (distance) C4'-P energy: -15.571 bonds (distance) P-C4' energy: -19.590 flat angles C4'-P-C4' energy: -10.802 flat angles P-C4'-P energy: -12.444 tors. eta vs tors. theta energy: -5.695 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: 7, replica: 9 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -145.673899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.673899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.087241 (E_RNA) where: Base-Base interactions energy: -83.928 where: short stacking energy: -36.301 Base-Backbone interact. energy: -0.168 local terms energy: -61.991348 where: bonds (distance) C4'-P energy: -14.022 bonds (distance) P-C4' energy: -15.240 flat angles C4'-P-C4' energy: -13.843 flat angles P-C4'-P energy: -10.019 tors. eta vs tors. theta energy: -8.867 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -143.747348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.747348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.529686 (E_RNA) where: Base-Base interactions energy: -89.843 where: short stacking energy: -43.017 Base-Backbone interact. energy: -0.191 local terms energy: -55.496594 where: bonds (distance) C4'-P energy: -13.119 bonds (distance) P-C4' energy: -14.420 flat angles C4'-P-C4' energy: -13.104 flat angles P-C4'-P energy: -9.130 tors. eta vs tors. theta energy: -5.724 Dist. restrs. and SS energy: 1.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -123.627951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.627951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.632289 (E_RNA) where: Base-Base interactions energy: -70.368 where: short stacking energy: -34.970 Base-Backbone interact. energy: -0.836 local terms energy: -52.428447 where: bonds (distance) C4'-P energy: -12.665 bonds (distance) P-C4' energy: -18.058 flat angles C4'-P-C4' energy: -10.017 flat angles P-C4'-P energy: -7.147 tors. eta vs tors. theta energy: -4.541 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: 367 Temperature: 1.350000 Total energy: -121.832150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.832150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.832150 (E_RNA) where: Base-Base interactions energy: -77.771 where: short stacking energy: -33.242 Base-Backbone interact. energy: -1.721 local terms energy: -42.340333 where: bonds (distance) C4'-P energy: -8.725 bonds (distance) P-C4' energy: -13.558 flat angles C4'-P-C4' energy: -13.208 flat angles P-C4'-P energy: -5.457 tors. eta vs tors. theta energy: -1.393 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: 368 Temperature: 0.900000 Total energy: -233.363228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.363228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.073308 (E_RNA) where: Base-Base interactions energy: -162.300 where: short stacking energy: -62.045 Base-Backbone interact. energy: -0.374 local terms energy: -73.399232 where: bonds (distance) C4'-P energy: -12.015 bonds (distance) P-C4' energy: -15.895 flat angles C4'-P-C4' energy: -16.070 flat angles P-C4'-P energy: -11.093 tors. eta vs tors. theta energy: -18.326 Dist. restrs. and SS energy: 2.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -229.842403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.842403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.463224 (E_RNA) where: Base-Base interactions energy: -168.625 where: short stacking energy: -62.882 Base-Backbone interact. energy: -0.444 local terms energy: -62.394088 where: bonds (distance) C4'-P energy: -12.652 bonds (distance) P-C4' energy: -13.794 flat angles C4'-P-C4' energy: -9.657 flat angles P-C4'-P energy: -12.397 tors. eta vs tors. theta energy: -13.894 Dist. restrs. and SS energy: 1.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -184.538887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.538887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.582851 (E_RNA) where: Base-Base interactions energy: -114.543 where: short stacking energy: -53.107 Base-Backbone interact. energy: -0.264 local terms energy: -69.775396 where: bonds (distance) C4'-P energy: -16.866 bonds (distance) P-C4' energy: -19.023 flat angles C4'-P-C4' energy: -15.491 flat angles P-C4'-P energy: -7.395 tors. eta vs tors. theta energy: -10.999 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: 1 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -180.827431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.827431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.856767 (E_RNA) where: Base-Base interactions energy: -112.654 where: short stacking energy: -44.436 Base-Backbone interact. energy: -0.106 local terms energy: -68.096507 where: bonds (distance) C4'-P energy: -15.033 bonds (distance) P-C4' energy: -15.011 flat angles C4'-P-C4' energy: -14.660 flat angles P-C4'-P energy: -10.660 tors. eta vs tors. theta energy: -12.732 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: 368 Temperature: 1.100000 Total energy: -171.606756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.606756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.289236 (E_RNA) where: Base-Base interactions energy: -108.729 where: short stacking energy: -56.702 Base-Backbone interact. energy: -0.318 local terms energy: -64.242590 where: bonds (distance) C4'-P energy: -10.675 bonds (distance) P-C4' energy: -10.787 flat angles C4'-P-C4' energy: -16.732 flat angles P-C4'-P energy: -13.028 tors. eta vs tors. theta energy: -13.021 Dist. restrs. and SS energy: 1.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -180.208638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.208638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.437653 (E_RNA) where: Base-Base interactions energy: -120.999 where: short stacking energy: -53.013 Base-Backbone interact. energy: -0.118 local terms energy: -59.320713 where: bonds (distance) C4'-P energy: -14.259 bonds (distance) P-C4' energy: -12.809 flat angles C4'-P-C4' energy: -16.953 flat angles P-C4'-P energy: -3.255 tors. eta vs tors. theta energy: -12.045 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: 7, replica: 8 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -159.017438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.017438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.071515 (E_RNA) where: Base-Base interactions energy: -91.238 where: short stacking energy: -45.720 Base-Backbone interact. energy: -0.029 local terms energy: -67.804625 where: bonds (distance) C4'-P energy: -11.842 bonds (distance) P-C4' energy: -17.671 flat angles C4'-P-C4' energy: -15.216 flat angles P-C4'-P energy: -9.432 tors. eta vs tors. theta energy: -13.644 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -124.609413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.609413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.609413 (E_RNA) where: Base-Base interactions energy: -74.778 where: short stacking energy: -29.983 Base-Backbone interact. energy: -0.005 local terms energy: -49.826409 where: bonds (distance) C4'-P energy: -12.454 bonds (distance) P-C4' energy: -13.617 flat angles C4'-P-C4' energy: -9.587 flat angles P-C4'-P energy: -11.441 tors. eta vs tors. theta energy: -2.728 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -114.004106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.004106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.010007 (E_RNA) where: Base-Base interactions energy: -51.527 where: short stacking energy: -26.949 Base-Backbone interact. energy: -0.264 local terms energy: -62.219372 where: bonds (distance) C4'-P energy: -17.691 bonds (distance) P-C4' energy: -15.517 flat angles C4'-P-C4' energy: -13.984 flat angles P-C4'-P energy: -7.257 tors. eta vs tors. theta energy: -7.769 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: 4 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -134.210497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.210497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.297849 (E_RNA) where: Base-Base interactions energy: -85.199 where: short stacking energy: -48.135 Base-Backbone interact. energy: -0.108 local terms energy: -48.991299 where: bonds (distance) C4'-P energy: -12.360 bonds (distance) P-C4' energy: -12.311 flat angles C4'-P-C4' energy: -12.271 flat angles P-C4'-P energy: -3.326 tors. eta vs tors. theta energy: -8.723 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -242.124900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.124900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.715723 (E_RNA) where: Base-Base interactions energy: -168.237 where: short stacking energy: -64.655 Base-Backbone interact. energy: -0.333 local terms energy: -76.145329 where: bonds (distance) C4'-P energy: -16.083 bonds (distance) P-C4' energy: -16.086 flat angles C4'-P-C4' energy: -14.640 flat angles P-C4'-P energy: -10.212 tors. eta vs tors. theta energy: -19.124 Dist. restrs. and SS energy: 2.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -230.774646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.774646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.308736 (E_RNA) where: Base-Base interactions energy: -162.125 where: short stacking energy: -61.792 Base-Backbone interact. energy: 0.770 local terms energy: -70.953792 where: bonds (distance) C4'-P energy: -15.223 bonds (distance) P-C4' energy: -16.871 flat angles C4'-P-C4' energy: -14.995 flat angles P-C4'-P energy: -7.331 tors. eta vs tors. theta energy: -16.532 Dist. restrs. and SS energy: 1.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -186.821723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.821723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.902735 (E_RNA) where: Base-Base interactions energy: -125.359 where: short stacking energy: -47.078 Base-Backbone interact. energy: -0.211 local terms energy: -61.332269 where: bonds (distance) C4'-P energy: -15.827 bonds (distance) P-C4' energy: -17.380 flat angles C4'-P-C4' energy: -8.791 flat angles P-C4'-P energy: -8.469 tors. eta vs tors. theta energy: -10.865 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: 369 Temperature: 1.050000 Total energy: -175.105105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.105105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.105105 (E_RNA) where: Base-Base interactions energy: -108.678 where: short stacking energy: -42.532 Base-Backbone interact. energy: -0.231 local terms energy: -66.195802 where: bonds (distance) C4'-P energy: -15.617 bonds (distance) P-C4' energy: -16.328 flat angles C4'-P-C4' energy: -17.447 flat angles P-C4'-P energy: -8.940 tors. eta vs tors. theta energy: -7.864 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: 5, replica: 1 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -168.536294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.536294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.763047 (E_RNA) where: Base-Base interactions energy: -109.837 where: short stacking energy: -43.244 Base-Backbone interact. energy: -0.129 local terms energy: -58.797882 where: bonds (distance) C4'-P energy: -15.256 bonds (distance) P-C4' energy: -16.750 flat angles C4'-P-C4' energy: -12.646 flat angles P-C4'-P energy: -5.707 tors. eta vs tors. theta energy: -8.438 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: 6, replica: 10 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -179.159228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.159228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.159228 (E_RNA) where: Base-Base interactions energy: -119.858 where: short stacking energy: -54.884 Base-Backbone interact. energy: -0.428 local terms energy: -58.872629 where: bonds (distance) C4'-P energy: -14.242 bonds (distance) P-C4' energy: -17.505 flat angles C4'-P-C4' energy: -11.801 flat angles P-C4'-P energy: -2.925 tors. eta vs tors. theta energy: -12.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -156.617255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.617255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.617879 (E_RNA) where: Base-Base interactions energy: -94.775 where: short stacking energy: -53.419 Base-Backbone interact. energy: -0.382 local terms energy: -61.461037 where: bonds (distance) C4'-P energy: -12.526 bonds (distance) P-C4' energy: -14.005 flat angles C4'-P-C4' energy: -14.730 flat angles P-C4'-P energy: -5.549 tors. eta vs tors. theta energy: -14.651 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: 7 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -125.151298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.151298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.279989 (E_RNA) where: Base-Base interactions energy: -72.990 where: short stacking energy: -30.581 Base-Backbone interact. energy: -0.173 local terms energy: -52.116441 where: bonds (distance) C4'-P energy: -9.700 bonds (distance) P-C4' energy: -12.859 flat angles C4'-P-C4' energy: -15.250 flat angles P-C4'-P energy: -8.944 tors. eta vs tors. theta energy: -5.364 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: 9 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -117.389850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.389850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.393295 (E_RNA) where: Base-Base interactions energy: -67.413 where: short stacking energy: -26.841 Base-Backbone interact. energy: -0.234 local terms energy: -49.746656 where: bonds (distance) C4'-P energy: -12.458 bonds (distance) P-C4' energy: -15.613 flat angles C4'-P-C4' energy: -15.849 flat angles P-C4'-P energy: -6.619 tors. eta vs tors. theta energy: 0.792 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -118.046152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.046152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.046152 (E_RNA) where: Base-Base interactions energy: -68.350 where: short stacking energy: -27.205 Base-Backbone interact. energy: 1.693 local terms energy: -51.389679 where: bonds (distance) C4'-P energy: -11.655 bonds (distance) P-C4' energy: -14.508 flat angles C4'-P-C4' energy: -10.684 flat angles P-C4'-P energy: -7.444 tors. eta vs tors. theta energy: -7.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -233.522757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.522757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.232936 (E_RNA) where: Base-Base interactions energy: -160.961 where: short stacking energy: -61.212 Base-Backbone interact. energy: -0.492 local terms energy: -72.780094 where: bonds (distance) C4'-P energy: -14.967 bonds (distance) P-C4' energy: -18.379 flat angles C4'-P-C4' energy: -13.502 flat angles P-C4'-P energy: -8.255 tors. eta vs tors. theta energy: -17.677 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -237.325170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.325170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.558525 (E_RNA) where: Base-Base interactions energy: -170.215 where: short stacking energy: -65.225 Base-Backbone interact. energy: -0.131 local terms energy: -68.212458 where: bonds (distance) C4'-P energy: -11.706 bonds (distance) P-C4' energy: -17.681 flat angles C4'-P-C4' energy: -11.713 flat angles P-C4'-P energy: -10.929 tors. eta vs tors. theta energy: -16.183 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -170.983530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.983530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.019330 (E_RNA) where: Base-Base interactions energy: -105.728 where: short stacking energy: -56.102 Base-Backbone interact. energy: -0.006 local terms energy: -65.285296 where: bonds (distance) C4'-P energy: -11.927 bonds (distance) P-C4' energy: -16.819 flat angles C4'-P-C4' energy: -13.427 flat angles P-C4'-P energy: -10.011 tors. eta vs tors. theta energy: -13.100 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: 370 Temperature: 1.050000 Total energy: -192.531841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.531841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.531841 (E_RNA) where: Base-Base interactions energy: -131.149 where: short stacking energy: -52.582 Base-Backbone interact. energy: -0.958 local terms energy: -60.424741 where: bonds (distance) C4'-P energy: -12.222 bonds (distance) P-C4' energy: -10.208 flat angles C4'-P-C4' energy: -15.807 flat angles P-C4'-P energy: -6.003 tors. eta vs tors. theta energy: -16.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -171.085574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.085574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.085574 (E_RNA) where: Base-Base interactions energy: -116.183 where: short stacking energy: -47.305 Base-Backbone interact. energy: 0.088 local terms energy: -54.990721 where: bonds (distance) C4'-P energy: -10.335 bonds (distance) P-C4' energy: -11.200 flat angles C4'-P-C4' energy: -12.383 flat angles P-C4'-P energy: -10.698 tors. eta vs tors. theta energy: -10.376 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: 1 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -173.632245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.632245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.632245 (E_RNA) where: Base-Base interactions energy: -101.432 where: short stacking energy: -45.732 Base-Backbone interact. energy: -0.045 local terms energy: -72.155658 where: bonds (distance) C4'-P energy: -15.919 bonds (distance) P-C4' energy: -15.090 flat angles C4'-P-C4' energy: -18.718 flat angles P-C4'-P energy: -9.877 tors. eta vs tors. theta energy: -12.551 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: 7 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -150.340068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.340068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.452061 (E_RNA) where: Base-Base interactions energy: -82.829 where: short stacking energy: -38.385 Base-Backbone interact. energy: -0.026 local terms energy: -67.597539 where: bonds (distance) C4'-P energy: -17.923 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -12.963 flat angles P-C4'-P energy: -10.771 tors. eta vs tors. theta energy: -8.886 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -139.399412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.399412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.419904 (E_RNA) where: Base-Base interactions energy: -84.961 where: short stacking energy: -50.934 Base-Backbone interact. energy: -0.140 local terms energy: -54.318312 where: bonds (distance) C4'-P energy: -6.583 bonds (distance) P-C4' energy: -9.987 flat angles C4'-P-C4' energy: -11.818 flat angles P-C4'-P energy: -12.287 tors. eta vs tors. theta energy: -13.644 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: 4 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -122.853259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.853259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.917541 (E_RNA) where: Base-Base interactions energy: -69.431 where: short stacking energy: -36.297 Base-Backbone interact. energy: 0.453 local terms energy: -53.939485 where: bonds (distance) C4'-P energy: -12.569 bonds (distance) P-C4' energy: -14.243 flat angles C4'-P-C4' energy: -13.919 flat angles P-C4'-P energy: -8.337 tors. eta vs tors. theta energy: -4.872 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: 9 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -131.171812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.171812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.274271 (E_RNA) where: Base-Base interactions energy: -76.529 where: short stacking energy: -42.955 Base-Backbone interact. energy: -0.064 local terms energy: -54.680546 where: bonds (distance) C4'-P energy: -11.137 bonds (distance) P-C4' energy: -14.174 flat angles C4'-P-C4' energy: -12.391 flat angles P-C4'-P energy: -10.400 tors. eta vs tors. theta energy: -6.578 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: 5 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -228.805804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.805804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.884622 (E_RNA) where: Base-Base interactions energy: -159.322 where: short stacking energy: -57.762 Base-Backbone interact. energy: 0.411 local terms energy: -70.973293 where: bonds (distance) C4'-P energy: -14.590 bonds (distance) P-C4' energy: -16.836 flat angles C4'-P-C4' energy: -12.696 flat angles P-C4'-P energy: -9.035 tors. eta vs tors. theta energy: -17.816 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -228.285478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.285478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.090692 (E_RNA) where: Base-Base interactions energy: -154.712 where: short stacking energy: -63.325 Base-Backbone interact. energy: -0.065 local terms energy: -75.313413 where: bonds (distance) C4'-P energy: -16.996 bonds (distance) P-C4' energy: -15.042 flat angles C4'-P-C4' energy: -15.141 flat angles P-C4'-P energy: -11.497 tors. eta vs tors. theta energy: -16.638 Dist. restrs. and SS energy: 1.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -185.259539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.259539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.259539 (E_RNA) where: Base-Base interactions energy: -120.867 where: short stacking energy: -51.539 Base-Backbone interact. energy: -0.003 local terms energy: -64.389558 where: bonds (distance) C4'-P energy: -15.571 bonds (distance) P-C4' energy: -15.351 flat angles C4'-P-C4' energy: -10.024 flat angles P-C4'-P energy: -9.577 tors. eta vs tors. theta energy: -13.867 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: 10 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -167.316947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.316947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.316947 (E_RNA) where: Base-Base interactions energy: -99.994 where: short stacking energy: -56.216 Base-Backbone interact. energy: -0.685 local terms energy: -66.638630 where: bonds (distance) C4'-P energy: -13.655 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -14.433 flat angles P-C4'-P energy: -9.506 tors. eta vs tors. theta energy: -14.147 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: 5, replica: 6 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -183.531348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.531348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.531348 (E_RNA) where: Base-Base interactions energy: -121.342 where: short stacking energy: -58.416 Base-Backbone interact. energy: -0.341 local terms energy: -61.848346 where: bonds (distance) C4'-P energy: -17.468 bonds (distance) P-C4' energy: -8.103 flat angles C4'-P-C4' energy: -18.482 flat angles P-C4'-P energy: -3.330 tors. eta vs tors. theta energy: -14.466 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: 1 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -184.717488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.717488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.717488 (E_RNA) where: Base-Base interactions energy: -128.067 where: short stacking energy: -54.538 Base-Backbone interact. energy: -0.182 local terms energy: -56.468081 where: bonds (distance) C4'-P energy: -12.271 bonds (distance) P-C4' energy: -11.920 flat angles C4'-P-C4' energy: -11.507 flat angles P-C4'-P energy: -5.537 tors. eta vs tors. theta energy: -15.232 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: 7 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -134.660623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.660623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.660623 (E_RNA) where: Base-Base interactions energy: -69.529 where: short stacking energy: -30.700 Base-Backbone interact. energy: -0.124 local terms energy: -65.007188 where: bonds (distance) C4'-P energy: -14.641 bonds (distance) P-C4' energy: -19.581 flat angles C4'-P-C4' energy: -13.509 flat angles P-C4'-P energy: -12.056 tors. eta vs tors. theta energy: -5.220 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: 8, replica: 4 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -145.959328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.959328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.966200 (E_RNA) where: Base-Base interactions energy: -90.816 where: short stacking energy: -40.531 Base-Backbone interact. energy: -0.084 local terms energy: -55.066078 where: bonds (distance) C4'-P energy: -9.101 bonds (distance) P-C4' energy: -15.057 flat angles C4'-P-C4' energy: -15.126 flat angles P-C4'-P energy: -11.710 tors. eta vs tors. theta energy: -4.072 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: 371 Temperature: 1.300000 Total energy: -132.350609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.350609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.350609 (E_RNA) where: Base-Base interactions energy: -74.856 where: short stacking energy: -35.242 Base-Backbone interact. energy: -0.439 local terms energy: -57.055882 where: bonds (distance) C4'-P energy: -16.399 bonds (distance) P-C4' energy: -10.575 flat angles C4'-P-C4' energy: -11.381 flat angles P-C4'-P energy: -10.075 tors. eta vs tors. theta energy: -8.626 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: 10, replica: 9 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -124.072076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.072076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.119355 (E_RNA) where: Base-Base interactions energy: -65.360 where: short stacking energy: -31.952 Base-Backbone interact. energy: -0.177 local terms energy: -58.582225 where: bonds (distance) C4'-P energy: -14.964 bonds (distance) P-C4' energy: -14.244 flat angles C4'-P-C4' energy: -12.496 flat angles P-C4'-P energy: -9.498 tors. eta vs tors. theta energy: -7.380 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -229.921585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.921585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.670481 (E_RNA) where: Base-Base interactions energy: -154.181 where: short stacking energy: -63.806 Base-Backbone interact. energy: -0.318 local terms energy: -77.171210 where: bonds (distance) C4'-P energy: -12.708 bonds (distance) P-C4' energy: -17.475 flat angles C4'-P-C4' energy: -18.895 flat angles P-C4'-P energy: -11.980 tors. eta vs tors. theta energy: -16.114 Dist. restrs. and SS energy: 1.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -221.509391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.509391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.167441 (E_RNA) where: Base-Base interactions energy: -149.212 where: short stacking energy: -57.259 Base-Backbone interact. energy: -0.201 local terms energy: -72.754631 where: bonds (distance) C4'-P energy: -16.507 bonds (distance) P-C4' energy: -17.076 flat angles C4'-P-C4' energy: -16.117 flat angles P-C4'-P energy: -7.970 tors. eta vs tors. theta energy: -15.085 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: 3, replica: 10 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -169.409273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.409273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.409273 (E_RNA) where: Base-Base interactions energy: -110.254 where: short stacking energy: -58.909 Base-Backbone interact. energy: 1.536 local terms energy: -60.690832 where: bonds (distance) C4'-P energy: -14.350 bonds (distance) P-C4' energy: -13.414 flat angles C4'-P-C4' energy: -15.293 flat angles P-C4'-P energy: -6.331 tors. eta vs tors. theta energy: -11.302 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: 2 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -177.894667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.894667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.975495 (E_RNA) where: Base-Base interactions energy: -114.067 where: short stacking energy: -54.538 Base-Backbone interact. energy: -0.297 local terms energy: -64.612156 where: bonds (distance) C4'-P energy: -15.029 bonds (distance) P-C4' energy: -10.557 flat angles C4'-P-C4' energy: -14.872 flat angles P-C4'-P energy: -10.230 tors. eta vs tors. theta energy: -13.924 Dist. restrs. and SS energy: 1.081 (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: 6 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -177.664950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.664950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.664950 (E_RNA) where: Base-Base interactions energy: -113.139 where: short stacking energy: -45.089 Base-Backbone interact. energy: -0.141 local terms energy: -64.384691 where: bonds (distance) C4'-P energy: -15.405 bonds (distance) P-C4' energy: -17.253 flat angles C4'-P-C4' energy: -10.974 flat angles P-C4'-P energy: -11.479 tors. eta vs tors. theta energy: -9.273 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: 6, replica: 1 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -204.189721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.189721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.317145 (E_RNA) where: Base-Base interactions energy: -128.385 where: short stacking energy: -54.015 Base-Backbone interact. energy: -0.106 local terms energy: -76.826022 where: bonds (distance) C4'-P energy: -16.164 bonds (distance) P-C4' energy: -17.545 flat angles C4'-P-C4' energy: -17.796 flat angles P-C4'-P energy: -10.383 tors. eta vs tors. theta energy: -14.938 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -163.653584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.653584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.251922 (E_RNA) where: Base-Base interactions energy: -106.639 where: short stacking energy: -54.393 Base-Backbone interact. energy: -0.543 local terms energy: -57.070128 where: bonds (distance) C4'-P energy: -13.493 bonds (distance) P-C4' energy: -10.758 flat angles C4'-P-C4' energy: -8.981 flat angles P-C4'-P energy: -7.220 tors. eta vs tors. theta energy: -16.618 Dist. restrs. and SS energy: 0.598 (S_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: 372 Temperature: 1.250000 Total energy: -131.438503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.438503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.704517 (E_RNA) where: Base-Base interactions energy: -75.294 where: short stacking energy: -39.132 Base-Backbone interact. energy: -0.119 local terms energy: -57.290817 where: bonds (distance) C4'-P energy: -18.192 bonds (distance) P-C4' energy: -15.982 flat angles C4'-P-C4' energy: -16.386 flat angles P-C4'-P energy: -2.221 tors. eta vs tors. theta energy: -4.509 Dist. restrs. and SS energy: 1.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -130.387584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.387584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.420886 (E_RNA) where: Base-Base interactions energy: -72.679 where: short stacking energy: -34.711 Base-Backbone interact. energy: -0.329 local terms energy: -57.412559 where: bonds (distance) C4'-P energy: -14.859 bonds (distance) P-C4' energy: -13.588 flat angles C4'-P-C4' energy: -9.078 flat angles P-C4'-P energy: -13.807 tors. eta vs tors. theta energy: -6.082 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: 8 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -122.904144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.904144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.846806 (E_RNA) where: Base-Base interactions energy: -72.637 where: short stacking energy: -33.911 Base-Backbone interact. energy: -0.079 local terms energy: -53.130678 where: bonds (distance) C4'-P energy: -14.686 bonds (distance) P-C4' energy: -15.167 flat angles C4'-P-C4' energy: -12.860 flat angles P-C4'-P energy: -5.071 tors. eta vs tors. theta energy: -5.347 Dist. restrs. and SS energy: 2.943 (S_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: 373 Temperature: 0.900000 Total energy: -237.251146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.251146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.684751 (E_RNA) where: Base-Base interactions energy: -164.821 where: short stacking energy: -63.086 Base-Backbone interact. energy: -0.283 local terms energy: -73.580393 where: bonds (distance) C4'-P energy: -14.040 bonds (distance) P-C4' energy: -17.004 flat angles C4'-P-C4' energy: -13.850 flat angles P-C4'-P energy: -9.399 tors. eta vs tors. theta energy: -19.288 Dist. restrs. and SS energy: 1.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -221.606236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.606236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.827921 (E_RNA) where: Base-Base interactions energy: -148.947 where: short stacking energy: -53.041 Base-Backbone interact. energy: -0.461 local terms energy: -73.419940 where: bonds (distance) C4'-P energy: -14.934 bonds (distance) P-C4' energy: -14.343 flat angles C4'-P-C4' energy: -18.372 flat angles P-C4'-P energy: -10.865 tors. eta vs tors. theta energy: -14.906 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -180.194197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.194197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.256131 (E_RNA) where: Base-Base interactions energy: -107.828 where: short stacking energy: -47.057 Base-Backbone interact. energy: -0.168 local terms energy: -72.259518 where: bonds (distance) C4'-P energy: -15.803 bonds (distance) P-C4' energy: -16.474 flat angles C4'-P-C4' energy: -13.654 flat angles P-C4'-P energy: -10.578 tors. eta vs tors. theta energy: -15.750 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: 6 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -182.758537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.758537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.878902 (E_RNA) where: Base-Base interactions energy: -114.593 where: short stacking energy: -40.580 Base-Backbone interact. energy: -0.215 local terms energy: -68.070931 where: bonds (distance) C4'-P energy: -16.858 bonds (distance) P-C4' energy: -14.610 flat angles C4'-P-C4' energy: -18.180 flat angles P-C4'-P energy: -11.825 tors. eta vs tors. theta energy: -6.598 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: 5, replica: 2 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -164.222894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.222894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.222894 (E_RNA) where: Base-Base interactions energy: -94.867 where: short stacking energy: -48.618 Base-Backbone interact. energy: 0.200 local terms energy: -69.556100 where: bonds (distance) C4'-P energy: -15.145 bonds (distance) P-C4' energy: -13.821 flat angles C4'-P-C4' energy: -16.080 flat angles P-C4'-P energy: -12.241 tors. eta vs tors. theta energy: -12.270 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: 6, replica: 4 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -162.779932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.779932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.492414 (E_RNA) where: Base-Base interactions energy: -100.534 where: short stacking energy: -41.833 Base-Backbone interact. energy: -0.142 local terms energy: -62.817185 where: bonds (distance) C4'-P energy: -16.077 bonds (distance) P-C4' energy: -19.106 flat angles C4'-P-C4' energy: -10.225 flat angles P-C4'-P energy: -10.804 tors. eta vs tors. theta energy: -6.606 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -159.651191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.651191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.756421 (E_RNA) where: Base-Base interactions energy: -99.158 where: short stacking energy: -43.031 Base-Backbone interact. energy: -0.071 local terms energy: -62.527042 where: bonds (distance) C4'-P energy: -10.324 bonds (distance) P-C4' energy: -16.942 flat angles C4'-P-C4' energy: -11.425 flat angles P-C4'-P energy: -11.771 tors. eta vs tors. theta energy: -12.065 Dist. restrs. and SS energy: 2.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -143.957130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.957130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.992269 (E_RNA) where: Base-Base interactions energy: -77.083 where: short stacking energy: -46.683 Base-Backbone interact. energy: -0.157 local terms energy: -66.752690 where: bonds (distance) C4'-P energy: -17.810 bonds (distance) P-C4' energy: -10.909 flat angles C4'-P-C4' energy: -12.206 flat angles P-C4'-P energy: -11.577 tors. eta vs tors. theta energy: -14.250 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: 7 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -143.517306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.517306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.576821 (E_RNA) where: Base-Base interactions energy: -84.087 where: short stacking energy: -39.636 Base-Backbone interact. energy: -0.083 local terms energy: -59.406212 where: bonds (distance) C4'-P energy: -8.537 bonds (distance) P-C4' energy: -11.498 flat angles C4'-P-C4' energy: -15.754 flat angles P-C4'-P energy: -11.523 tors. eta vs tors. theta energy: -12.094 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: 373 Temperature: 1.350000 Total energy: -132.553358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.553358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.583108 (E_RNA) where: Base-Base interactions energy: -78.486 where: short stacking energy: -39.096 Base-Backbone interact. energy: -0.252 local terms energy: -53.844571 where: bonds (distance) C4'-P energy: -16.880 bonds (distance) P-C4' energy: -13.245 flat angles C4'-P-C4' energy: -12.738 flat angles P-C4'-P energy: -6.282 tors. eta vs tors. theta energy: -4.699 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: 5 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -239.378082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.378082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.884468 (E_RNA) where: Base-Base interactions energy: -172.936 where: short stacking energy: -62.693 Base-Backbone interact. energy: 5.645 local terms energy: -73.593305 where: bonds (distance) C4'-P energy: -15.401 bonds (distance) P-C4' energy: -17.759 flat angles C4'-P-C4' energy: -14.944 flat angles P-C4'-P energy: -9.339 tors. eta vs tors. theta energy: -16.150 Dist. restrs. and SS energy: 1.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -234.679226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.679226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.134093 (E_RNA) where: Base-Base interactions energy: -165.307 where: short stacking energy: -69.352 Base-Backbone interact. energy: -0.260 local terms energy: -70.567562 where: bonds (distance) C4'-P energy: -14.970 bonds (distance) P-C4' energy: -13.922 flat angles C4'-P-C4' energy: -15.383 flat angles P-C4'-P energy: -8.308 tors. eta vs tors. theta energy: -17.984 Dist. restrs. and SS energy: 1.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -196.219251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.219251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.249171 (E_RNA) where: Base-Base interactions energy: -130.850 where: short stacking energy: -49.311 Base-Backbone interact. energy: 1.439 local terms energy: -66.837555 where: bonds (distance) C4'-P energy: -13.800 bonds (distance) P-C4' energy: -18.278 flat angles C4'-P-C4' energy: -13.847 flat angles P-C4'-P energy: -11.320 tors. eta vs tors. theta energy: -9.592 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: 10 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -186.087487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.087487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.455149 (E_RNA) where: Base-Base interactions energy: -123.227 where: short stacking energy: -62.317 Base-Backbone interact. energy: -0.103 local terms energy: -63.125308 where: bonds (distance) C4'-P energy: -10.830 bonds (distance) P-C4' energy: -10.548 flat angles C4'-P-C4' energy: -16.623 flat angles P-C4'-P energy: -10.213 tors. eta vs tors. theta energy: -14.911 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -163.885845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.885845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.052959 (E_RNA) where: Base-Base interactions energy: -89.404 where: short stacking energy: -46.123 Base-Backbone interact. energy: -0.002 local terms energy: -74.647541 where: bonds (distance) C4'-P energy: -16.055 bonds (distance) P-C4' energy: -17.781 flat angles C4'-P-C4' energy: -15.705 flat angles P-C4'-P energy: -11.447 tors. eta vs tors. theta energy: -13.660 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: 6, replica: 2 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -146.774420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.774420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.778201 (E_RNA) where: Base-Base interactions energy: -87.752 where: short stacking energy: -40.035 Base-Backbone interact. energy: -0.050 local terms energy: -58.976008 where: bonds (distance) C4'-P energy: -13.435 bonds (distance) P-C4' energy: -13.071 flat angles C4'-P-C4' energy: -10.794 flat angles P-C4'-P energy: -11.896 tors. eta vs tors. theta energy: -9.780 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: 374 Temperature: 1.200000 Total energy: -162.996672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.996672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.064882 (E_RNA) where: Base-Base interactions energy: -93.930 where: short stacking energy: -48.870 Base-Backbone interact. energy: -0.039 local terms energy: -69.096150 where: bonds (distance) C4'-P energy: -16.284 bonds (distance) P-C4' energy: -15.899 flat angles C4'-P-C4' energy: -17.216 flat angles P-C4'-P energy: -9.752 tors. eta vs tors. theta energy: -9.946 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: 9 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -136.093489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.093489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.096942 (E_RNA) where: Base-Base interactions energy: -73.572 where: short stacking energy: -33.920 Base-Backbone interact. energy: -0.298 local terms energy: -62.227475 where: bonds (distance) C4'-P energy: -11.527 bonds (distance) P-C4' energy: -17.091 flat angles C4'-P-C4' energy: -12.179 flat angles P-C4'-P energy: -14.519 tors. eta vs tors. theta energy: -6.912 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -128.407437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.407437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.416035 (E_RNA) where: Base-Base interactions energy: -69.508 where: short stacking energy: -35.228 Base-Backbone interact. energy: -0.104 local terms energy: -58.804964 where: bonds (distance) C4'-P energy: -12.653 bonds (distance) P-C4' energy: -14.405 flat angles C4'-P-C4' energy: -16.351 flat angles P-C4'-P energy: -7.252 tors. eta vs tors. theta energy: -8.144 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: 7 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -128.516785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.516785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.907944 (E_RNA) where: Base-Base interactions energy: -71.554 where: short stacking energy: -33.682 Base-Backbone interact. energy: -0.207 local terms energy: -57.146823 where: bonds (distance) C4'-P energy: -18.262 bonds (distance) P-C4' energy: -12.309 flat angles C4'-P-C4' energy: -12.425 flat angles P-C4'-P energy: -7.916 tors. eta vs tors. theta energy: -6.235 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -236.617050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.617050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.374064 (E_RNA) where: Base-Base interactions energy: -162.296 where: short stacking energy: -59.607 Base-Backbone interact. energy: -0.488 local terms energy: -75.589766 where: bonds (distance) C4'-P energy: -15.083 bonds (distance) P-C4' energy: -17.185 flat angles C4'-P-C4' energy: -16.042 flat angles P-C4'-P energy: -11.330 tors. eta vs tors. theta energy: -15.950 Dist. restrs. and SS energy: 1.757 (S_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: 375 Temperature: 0.950000 Total energy: -220.856447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.856447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.658140 (E_RNA) where: Base-Base interactions energy: -148.033 where: short stacking energy: -55.480 Base-Backbone interact. energy: -0.243 local terms energy: -73.381559 where: bonds (distance) C4'-P energy: -16.895 bonds (distance) P-C4' energy: -16.945 flat angles C4'-P-C4' energy: -16.565 flat angles P-C4'-P energy: -10.062 tors. eta vs tors. theta energy: -12.915 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -206.765188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.765188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.743219 (E_RNA) where: Base-Base interactions energy: -141.606 where: short stacking energy: -47.008 Base-Backbone interact. energy: -1.095 local terms energy: -65.042403 where: bonds (distance) C4'-P energy: -11.252 bonds (distance) P-C4' energy: -15.102 flat angles C4'-P-C4' energy: -19.134 flat angles P-C4'-P energy: -8.038 tors. eta vs tors. theta energy: -11.516 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -183.109258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.109258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.577716 (E_RNA) where: Base-Base interactions energy: -111.324 where: short stacking energy: -58.641 Base-Backbone interact. energy: -0.156 local terms energy: -72.097483 where: bonds (distance) C4'-P energy: -15.148 bonds (distance) P-C4' energy: -14.895 flat angles C4'-P-C4' energy: -17.606 flat angles P-C4'-P energy: -9.507 tors. eta vs tors. theta energy: -14.942 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -201.220906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.220906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.265283 (E_RNA) where: Base-Base interactions energy: -130.211 where: short stacking energy: -56.984 Base-Backbone interact. energy: -0.693 local terms energy: -70.360365 where: bonds (distance) C4'-P energy: -12.999 bonds (distance) P-C4' energy: -12.266 flat angles C4'-P-C4' energy: -18.369 flat angles P-C4'-P energy: -9.665 tors. eta vs tors. theta energy: -17.061 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: 1 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -168.159278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.159278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.171233 (E_RNA) where: Base-Base interactions energy: -98.340 where: short stacking energy: -51.790 Base-Backbone interact. energy: -0.025 local terms energy: -69.806173 where: bonds (distance) C4'-P energy: -16.477 bonds (distance) P-C4' energy: -17.692 flat angles C4'-P-C4' energy: -14.432 flat angles P-C4'-P energy: -6.712 tors. eta vs tors. theta energy: -14.492 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: 375 Temperature: 1.200000 Total energy: -164.898501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.898501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.925539 (E_RNA) where: Base-Base interactions energy: -90.974 where: short stacking energy: -49.196 Base-Backbone interact. energy: -0.155 local terms energy: -73.796057 where: bonds (distance) C4'-P energy: -13.104 bonds (distance) P-C4' energy: -17.972 flat angles C4'-P-C4' energy: -15.392 flat angles P-C4'-P energy: -13.042 tors. eta vs tors. theta energy: -14.286 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: 375 Temperature: 1.250000 Total energy: -150.462203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.462203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.896779 (E_RNA) where: Base-Base interactions energy: -85.962 where: short stacking energy: -45.169 Base-Backbone interact. energy: -0.078 local terms energy: -67.856961 where: bonds (distance) C4'-P energy: -13.277 bonds (distance) P-C4' energy: -18.468 flat angles C4'-P-C4' energy: -16.072 flat angles P-C4'-P energy: -9.879 tors. eta vs tors. theta energy: -10.161 Dist. restrs. and SS energy: 3.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -129.478660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.478660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.546301 (E_RNA) where: Base-Base interactions energy: -72.829 where: short stacking energy: -39.965 Base-Backbone interact. energy: -0.011 local terms energy: -56.706859 where: bonds (distance) C4'-P energy: -13.323 bonds (distance) P-C4' energy: -13.602 flat angles C4'-P-C4' energy: -15.004 flat angles P-C4'-P energy: -7.802 tors. eta vs tors. theta energy: -6.976 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: 7 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -122.502937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.502937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.226480 (E_RNA) where: Base-Base interactions energy: -71.855 where: short stacking energy: -34.017 Base-Backbone interact. energy: -0.013 local terms energy: -52.357964 where: bonds (distance) C4'-P energy: -10.840 bonds (distance) P-C4' energy: -14.905 flat angles C4'-P-C4' energy: -11.467 flat angles P-C4'-P energy: -9.147 tors. eta vs tors. theta energy: -5.999 Dist. restrs. and SS energy: 1.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -219.271113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.271113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.628383 (E_RNA) where: Base-Base interactions energy: -147.690 where: short stacking energy: -56.011 Base-Backbone interact. energy: 1.326 local terms energy: -74.264126 where: bonds (distance) C4'-P energy: -14.481 bonds (distance) P-C4' energy: -18.591 flat angles C4'-P-C4' energy: -15.897 flat angles P-C4'-P energy: -10.453 tors. eta vs tors. theta energy: -14.842 Dist. restrs. and SS energy: 1.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -226.157481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.157481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.578273 (E_RNA) where: Base-Base interactions energy: -157.583 where: short stacking energy: -60.350 Base-Backbone interact. energy: 0.353 local terms energy: -70.348621 where: bonds (distance) C4'-P energy: -13.915 bonds (distance) P-C4' energy: -15.568 flat angles C4'-P-C4' energy: -12.830 flat angles P-C4'-P energy: -11.879 tors. eta vs tors. theta energy: -16.157 Dist. restrs. and SS energy: 1.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -221.365087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.365087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.365087 (E_RNA) where: Base-Base interactions energy: -156.657 where: short stacking energy: -58.166 Base-Backbone interact. energy: -0.354 local terms energy: -64.354257 where: bonds (distance) C4'-P energy: -15.467 bonds (distance) P-C4' energy: -13.673 flat angles C4'-P-C4' energy: -16.702 flat angles P-C4'-P energy: -5.937 tors. eta vs tors. theta energy: -12.575 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: 10 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -184.073123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.073123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.073123 (E_RNA) where: Base-Base interactions energy: -117.254 where: short stacking energy: -55.584 Base-Backbone interact. energy: 1.262 local terms energy: -68.080929 where: bonds (distance) C4'-P energy: -17.872 bonds (distance) P-C4' energy: -14.732 flat angles C4'-P-C4' energy: -15.941 flat angles P-C4'-P energy: -8.988 tors. eta vs tors. theta energy: -10.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -159.620083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.620083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.338770 (E_RNA) where: Base-Base interactions energy: -93.252 where: short stacking energy: -49.400 Base-Backbone interact. energy: -0.132 local terms energy: -66.955447 where: bonds (distance) C4'-P energy: -10.777 bonds (distance) P-C4' energy: -17.984 flat angles C4'-P-C4' energy: -19.030 flat angles P-C4'-P energy: -10.967 tors. eta vs tors. theta energy: -8.198 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -157.604241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.604241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.640989 (E_RNA) where: Base-Base interactions energy: -90.180 where: short stacking energy: -44.458 Base-Backbone interact. energy: -0.130 local terms energy: -67.330657 where: bonds (distance) C4'-P energy: -11.667 bonds (distance) P-C4' energy: -16.969 flat angles C4'-P-C4' energy: -16.844 flat angles P-C4'-P energy: -9.864 tors. eta vs tors. theta energy: -11.986 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: 8 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -144.608493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.608493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.608493 (E_RNA) where: Base-Base interactions energy: -85.642 where: short stacking energy: -41.352 Base-Backbone interact. energy: -0.064 local terms energy: -58.901799 where: bonds (distance) C4'-P energy: -16.069 bonds (distance) P-C4' energy: -15.770 flat angles C4'-P-C4' energy: -13.262 flat angles P-C4'-P energy: -9.470 tors. eta vs tors. theta energy: -4.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -133.184323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.184323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.184323 (E_RNA) where: Base-Base interactions energy: -71.562 where: short stacking energy: -32.551 Base-Backbone interact. energy: -0.092 local terms energy: -61.529977 where: bonds (distance) C4'-P energy: -16.833 bonds (distance) P-C4' energy: -15.176 flat angles C4'-P-C4' energy: -14.757 flat angles P-C4'-P energy: -11.074 tors. eta vs tors. theta energy: -3.690 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: 9, replica: 9 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -135.306550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.306550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.306550 (E_RNA) where: Base-Base interactions energy: -83.503 where: short stacking energy: -42.361 Base-Backbone interact. energy: -1.020 local terms energy: -50.783962 where: bonds (distance) C4'-P energy: -10.506 bonds (distance) P-C4' energy: -12.323 flat angles C4'-P-C4' energy: -13.767 flat angles P-C4'-P energy: -7.061 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: 10, replica: 7 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -130.859243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.859243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.823608 (E_RNA) where: Base-Base interactions energy: -77.433 where: short stacking energy: -40.788 Base-Backbone interact. energy: 0.200 local terms energy: -56.591387 where: bonds (distance) C4'-P energy: -12.448 bonds (distance) P-C4' energy: -13.556 flat angles C4'-P-C4' energy: -15.371 flat angles P-C4'-P energy: -8.483 tors. eta vs tors. theta energy: -6.733 Dist. restrs. and SS energy: 2.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -235.028061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.028061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.621171 (E_RNA) where: Base-Base interactions energy: -161.432 where: short stacking energy: -71.712 Base-Backbone interact. energy: -0.383 local terms energy: -74.806340 where: bonds (distance) C4'-P energy: -16.640 bonds (distance) P-C4' energy: -13.657 flat angles C4'-P-C4' energy: -15.525 flat angles P-C4'-P energy: -10.828 tors. eta vs tors. theta energy: -18.155 Dist. restrs. and SS energy: 1.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -217.143243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.143243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.151246 (E_RNA) where: Base-Base interactions energy: -148.336 where: short stacking energy: -53.746 Base-Backbone interact. energy: -0.814 local terms energy: -68.001522 where: bonds (distance) C4'-P energy: -15.152 bonds (distance) P-C4' energy: -14.825 flat angles C4'-P-C4' energy: -13.914 flat angles P-C4'-P energy: -7.842 tors. eta vs tors. theta energy: -16.269 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: 377 Temperature: 1.000000 Total energy: -221.497510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.497510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.132326 (E_RNA) where: Base-Base interactions energy: -152.597 where: short stacking energy: -59.122 Base-Backbone interact. energy: -0.503 local terms energy: -70.032127 where: bonds (distance) C4'-P energy: -15.966 bonds (distance) P-C4' energy: -13.833 flat angles C4'-P-C4' energy: -13.859 flat angles P-C4'-P energy: -8.914 tors. eta vs tors. theta energy: -17.460 Dist. restrs. and SS energy: 1.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -196.274475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.274475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.397651 (E_RNA) where: Base-Base interactions energy: -136.571 where: short stacking energy: -53.212 Base-Backbone interact. energy: -0.097 local terms energy: -59.730142 where: bonds (distance) C4'-P energy: -9.933 bonds (distance) P-C4' energy: -16.178 flat angles C4'-P-C4' energy: -6.905 flat angles P-C4'-P energy: -12.161 tors. eta vs tors. theta energy: -14.554 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -177.330234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.330234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.390780 (E_RNA) where: Base-Base interactions energy: -111.165 where: short stacking energy: -48.719 Base-Backbone interact. energy: -1.460 local terms energy: -64.765574 where: bonds (distance) C4'-P energy: -11.508 bonds (distance) P-C4' energy: -16.508 flat angles C4'-P-C4' energy: -14.822 flat angles P-C4'-P energy: -10.654 tors. eta vs tors. theta energy: -11.274 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: 4 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -153.795599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.795599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.844952 (E_RNA) where: Base-Base interactions energy: -93.891 where: short stacking energy: -48.858 Base-Backbone interact. energy: -0.878 local terms energy: -59.075365 where: bonds (distance) C4'-P energy: -15.418 bonds (distance) P-C4' energy: -10.021 flat angles C4'-P-C4' energy: -16.482 flat angles P-C4'-P energy: -9.585 tors. eta vs tors. theta energy: -7.569 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -128.087826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.087826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.128403 (E_RNA) where: Base-Base interactions energy: -77.687 where: short stacking energy: -27.234 Base-Backbone interact. energy: -1.116 local terms energy: -49.325146 where: bonds (distance) C4'-P energy: -16.709 bonds (distance) P-C4' energy: -9.272 flat angles C4'-P-C4' energy: -16.944 flat angles P-C4'-P energy: -5.632 tors. eta vs tors. theta energy: -0.769 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: 377 Temperature: 1.250000 Total energy: -145.020414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.020414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.020414 (E_RNA) where: Base-Base interactions energy: -91.902 where: short stacking energy: -39.408 Base-Backbone interact. energy: -0.303 local terms energy: -52.816090 where: bonds (distance) C4'-P energy: -15.823 bonds (distance) P-C4' energy: -11.727 flat angles C4'-P-C4' energy: -9.779 flat angles P-C4'-P energy: -9.319 tors. eta vs tors. theta energy: -6.167 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -137.641247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.641247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.641247 (E_RNA) where: Base-Base interactions energy: -77.885 where: short stacking energy: -34.932 Base-Backbone interact. energy: -0.063 local terms energy: -59.693566 where: bonds (distance) C4'-P energy: -15.981 bonds (distance) P-C4' energy: -14.743 flat angles C4'-P-C4' energy: -14.594 flat angles P-C4'-P energy: -10.268 tors. eta vs tors. theta energy: -4.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -133.700429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.700429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.700429 (E_RNA) where: Base-Base interactions energy: -88.739 where: short stacking energy: -39.267 Base-Backbone interact. energy: -0.958 local terms energy: -44.003722 where: bonds (distance) C4'-P energy: -14.433 bonds (distance) P-C4' energy: -11.063 flat angles C4'-P-C4' energy: -13.199 flat angles P-C4'-P energy: -3.796 tors. eta vs tors. theta energy: -1.513 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: 1, replica: 3 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -234.946526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.946526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.654470 (E_RNA) where: Base-Base interactions energy: -162.177 where: short stacking energy: -66.394 Base-Backbone interact. energy: -0.421 local terms energy: -74.056603 where: bonds (distance) C4'-P energy: -12.569 bonds (distance) P-C4' energy: -16.094 flat angles C4'-P-C4' energy: -18.490 flat angles P-C4'-P energy: -11.897 tors. eta vs tors. theta energy: -15.006 Dist. restrs. and SS energy: 1.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -205.053545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.053545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.503483 (E_RNA) where: Base-Base interactions energy: -133.101 where: short stacking energy: -58.743 Base-Backbone interact. energy: -0.106 local terms energy: -73.296053 where: bonds (distance) C4'-P energy: -16.425 bonds (distance) P-C4' energy: -14.404 flat angles C4'-P-C4' energy: -11.688 flat angles P-C4'-P energy: -15.284 tors. eta vs tors. theta energy: -15.496 Dist. restrs. and SS energy: 1.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -223.580615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.580615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.963933 (E_RNA) where: Base-Base interactions energy: -157.003 where: short stacking energy: -63.542 Base-Backbone interact. energy: -0.316 local terms energy: -68.644948 where: bonds (distance) C4'-P energy: -14.515 bonds (distance) P-C4' energy: -11.694 flat angles C4'-P-C4' energy: -17.772 flat angles P-C4'-P energy: -10.465 tors. eta vs tors. theta energy: -14.199 Dist. restrs. and SS energy: 2.383 (S_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: 378 Temperature: 1.050000 Total energy: -188.433025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.433025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.688349 (E_RNA) where: Base-Base interactions energy: -124.894 where: short stacking energy: -48.165 Base-Backbone interact. energy: -0.298 local terms energy: -63.496463 where: bonds (distance) C4'-P energy: -13.779 bonds (distance) P-C4' energy: -16.322 flat angles C4'-P-C4' energy: -15.757 flat angles P-C4'-P energy: -8.943 tors. eta vs tors. theta energy: -8.696 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: 5, replica: 4 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -181.411316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.411316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.411316 (E_RNA) where: Base-Base interactions energy: -123.461 where: short stacking energy: -48.749 Base-Backbone interact. energy: -0.104 local terms energy: -57.846007 where: bonds (distance) C4'-P energy: -13.990 bonds (distance) P-C4' energy: -14.438 flat angles C4'-P-C4' energy: -8.571 flat angles P-C4'-P energy: -9.777 tors. eta vs tors. theta energy: -11.070 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: 6, replica: 1 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -163.646943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.646943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.041204 (E_RNA) where: Base-Base interactions energy: -107.674 where: short stacking energy: -42.658 Base-Backbone interact. energy: -0.790 local terms energy: -55.576563 where: bonds (distance) C4'-P energy: -13.571 bonds (distance) P-C4' energy: -12.227 flat angles C4'-P-C4' energy: -11.822 flat angles P-C4'-P energy: -7.684 tors. eta vs tors. theta energy: -10.272 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -133.879366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.879366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.879366 (E_RNA) where: Base-Base interactions energy: -76.986 where: short stacking energy: -42.911 Base-Backbone interact. energy: 1.711 local terms energy: -58.604731 where: bonds (distance) C4'-P energy: -11.909 bonds (distance) P-C4' energy: -13.109 flat angles C4'-P-C4' energy: -15.352 flat angles P-C4'-P energy: -7.924 tors. eta vs tors. theta energy: -10.310 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -154.429942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.429942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.429942 (E_RNA) where: Base-Base interactions energy: -95.113 where: short stacking energy: -44.650 Base-Backbone interact. energy: -0.101 local terms energy: -59.215521 where: bonds (distance) C4'-P energy: -15.872 bonds (distance) P-C4' energy: -14.955 flat angles C4'-P-C4' energy: -11.335 flat angles P-C4'-P energy: -5.200 tors. eta vs tors. theta energy: -11.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -140.458688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.458688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.458688 (E_RNA) where: Base-Base interactions energy: -92.660 where: short stacking energy: -37.264 Base-Backbone interact. energy: -0.163 local terms energy: -47.635074 where: bonds (distance) C4'-P energy: -13.587 bonds (distance) P-C4' energy: -4.065 flat angles C4'-P-C4' energy: -9.901 flat angles P-C4'-P energy: -10.890 tors. eta vs tors. theta energy: -9.193 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: 10, replica: 2 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -136.817468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.817468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.824944 (E_RNA) where: Base-Base interactions energy: -80.670 where: short stacking energy: -34.189 Base-Backbone interact. energy: -0.596 local terms energy: -55.558623 where: bonds (distance) C4'-P energy: -10.099 bonds (distance) P-C4' energy: -13.041 flat angles C4'-P-C4' energy: -17.035 flat angles P-C4'-P energy: -8.866 tors. eta vs tors. theta energy: -6.516 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: 3 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -223.577392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.577392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.420636 (E_RNA) where: Base-Base interactions energy: -156.511 where: short stacking energy: -65.329 Base-Backbone interact. energy: -0.325 local terms energy: -67.584794 where: bonds (distance) C4'-P energy: -10.341 bonds (distance) P-C4' energy: -13.219 flat angles C4'-P-C4' energy: -13.813 flat angles P-C4'-P energy: -11.428 tors. eta vs tors. theta energy: -18.784 Dist. restrs. and SS energy: 0.843 (S_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: 379 Temperature: 0.950000 Total energy: -227.596135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.596135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.403116 (E_RNA) where: Base-Base interactions energy: -156.077 where: short stacking energy: -62.969 Base-Backbone interact. energy: 1.169 local terms energy: -74.495608 where: bonds (distance) C4'-P energy: -14.458 bonds (distance) P-C4' energy: -18.349 flat angles C4'-P-C4' energy: -16.382 flat angles P-C4'-P energy: -10.993 tors. eta vs tors. theta energy: -14.313 Dist. restrs. and SS energy: 1.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -191.801553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.801553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.862997 (E_RNA) where: Base-Base interactions energy: -118.834 where: short stacking energy: -51.283 Base-Backbone interact. energy: -1.599 local terms energy: -72.429679 where: bonds (distance) C4'-P energy: -15.893 bonds (distance) P-C4' energy: -16.384 flat angles C4'-P-C4' energy: -13.733 flat angles P-C4'-P energy: -11.975 tors. eta vs tors. theta energy: -14.445 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -205.953624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.953624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.953624 (E_RNA) where: Base-Base interactions energy: -134.989 where: short stacking energy: -61.751 Base-Backbone interact. energy: 0.999 local terms energy: -71.963806 where: bonds (distance) C4'-P energy: -14.643 bonds (distance) P-C4' energy: -14.332 flat angles C4'-P-C4' energy: -17.259 flat angles P-C4'-P energy: -12.101 tors. eta vs tors. theta energy: -13.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -172.669042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.669042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.686621 (E_RNA) where: Base-Base interactions energy: -102.964 where: short stacking energy: -47.842 Base-Backbone interact. energy: -0.126 local terms energy: -69.595971 where: bonds (distance) C4'-P energy: -15.745 bonds (distance) P-C4' energy: -15.472 flat angles C4'-P-C4' energy: -12.129 flat angles P-C4'-P energy: -10.203 tors. eta vs tors. theta energy: -16.047 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -149.440004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.440004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.440125 (E_RNA) where: Base-Base interactions energy: -91.974 where: short stacking energy: -42.861 Base-Backbone interact. energy: -0.427 local terms energy: -57.038612 where: bonds (distance) C4'-P energy: -13.256 bonds (distance) P-C4' energy: -15.667 flat angles C4'-P-C4' energy: -13.455 flat angles P-C4'-P energy: -7.531 tors. eta vs tors. theta energy: -7.129 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: 7, replica: 9 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -138.524470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.524470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.571823 (E_RNA) where: Base-Base interactions energy: -81.433 where: short stacking energy: -35.851 Base-Backbone interact. energy: 1.764 local terms energy: -58.902900 where: bonds (distance) C4'-P energy: -15.964 bonds (distance) P-C4' energy: -18.080 flat angles C4'-P-C4' energy: -10.905 flat angles P-C4'-P energy: -9.809 tors. eta vs tors. theta energy: -4.145 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -140.926550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.926550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.926550 (E_RNA) where: Base-Base interactions energy: -84.457 where: short stacking energy: -37.129 Base-Backbone interact. energy: -0.299 local terms energy: -56.170577 where: bonds (distance) C4'-P energy: -16.677 bonds (distance) P-C4' energy: -11.232 flat angles C4'-P-C4' energy: -12.361 flat angles P-C4'-P energy: -8.994 tors. eta vs tors. theta energy: -6.907 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: 8 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -125.252269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.252269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.151781 (E_RNA) where: Base-Base interactions energy: -78.587 where: short stacking energy: -24.099 Base-Backbone interact. energy: 0.286 local terms energy: -47.851028 where: bonds (distance) C4'-P energy: -11.631 bonds (distance) P-C4' energy: -18.419 flat angles C4'-P-C4' energy: -9.732 flat angles P-C4'-P energy: -7.556 tors. eta vs tors. theta energy: -0.514 Dist. restrs. and SS energy: 0.900 (S_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: 379 Temperature: 1.350000 Total energy: -131.051292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.051292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.051292 (E_RNA) where: Base-Base interactions energy: -81.614 where: short stacking energy: -30.926 Base-Backbone interact. energy: -0.131 local terms energy: -49.306586 where: bonds (distance) C4'-P energy: -13.094 bonds (distance) P-C4' energy: -15.084 flat angles C4'-P-C4' energy: -12.688 flat angles P-C4'-P energy: -4.490 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: 5 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -234.863676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.863676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.422904 (E_RNA) where: Base-Base interactions energy: -159.260 where: short stacking energy: -62.359 Base-Backbone interact. energy: -0.367 local terms energy: -76.795664 where: bonds (distance) C4'-P energy: -16.975 bonds (distance) P-C4' energy: -17.287 flat angles C4'-P-C4' energy: -16.377 flat angles P-C4'-P energy: -12.438 tors. eta vs tors. theta energy: -13.719 Dist. restrs. and SS energy: 1.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -236.688353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.688353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.201672 (E_RNA) where: Base-Base interactions energy: -167.079 where: short stacking energy: -66.237 Base-Backbone interact. energy: 0.571 local terms energy: -71.694132 where: bonds (distance) C4'-P energy: -15.161 bonds (distance) P-C4' energy: -15.618 flat angles C4'-P-C4' energy: -16.439 flat angles P-C4'-P energy: -9.398 tors. eta vs tors. theta energy: -15.078 Dist. restrs. and SS energy: 1.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -206.464293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.464293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.587588 (E_RNA) where: Base-Base interactions energy: -130.437 where: short stacking energy: -47.678 Base-Backbone interact. energy: -0.197 local terms energy: -75.953387 where: bonds (distance) C4'-P energy: -17.186 bonds (distance) P-C4' energy: -14.546 flat angles C4'-P-C4' energy: -17.093 flat angles P-C4'-P energy: -8.067 tors. eta vs tors. theta energy: -19.062 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: 380 Temperature: 1.050000 Total energy: -170.242923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.242923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.684727 (E_RNA) where: Base-Base interactions energy: -113.077 where: short stacking energy: -52.715 Base-Backbone interact. energy: -0.043 local terms energy: -58.564995 where: bonds (distance) C4'-P energy: -15.437 bonds (distance) P-C4' energy: -15.336 flat angles C4'-P-C4' energy: -9.859 flat angles P-C4'-P energy: -9.251 tors. eta vs tors. theta energy: -8.682 Dist. restrs. and SS energy: 1.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -166.207794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.207794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.287153 (E_RNA) where: Base-Base interactions energy: -103.579 where: short stacking energy: -56.464 Base-Backbone interact. energy: -0.012 local terms energy: -62.696049 where: bonds (distance) C4'-P energy: -16.103 bonds (distance) P-C4' energy: -14.468 flat angles C4'-P-C4' energy: -14.298 flat angles P-C4'-P energy: -4.849 tors. eta vs tors. theta energy: -12.978 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: 10 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -152.932557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.932557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.120665 (E_RNA) where: Base-Base interactions energy: -93.661 where: short stacking energy: -49.585 Base-Backbone interact. energy: -0.053 local terms energy: -59.406854 where: bonds (distance) C4'-P energy: -11.689 bonds (distance) P-C4' energy: -14.229 flat angles C4'-P-C4' energy: -13.025 flat angles P-C4'-P energy: -7.193 tors. eta vs tors. theta energy: -13.271 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -155.637325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.637325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.689922 (E_RNA) where: Base-Base interactions energy: -93.600 where: short stacking energy: -45.915 Base-Backbone interact. energy: -0.165 local terms energy: -61.925209 where: bonds (distance) C4'-P energy: -17.256 bonds (distance) P-C4' energy: -16.033 flat angles C4'-P-C4' energy: -13.354 flat angles P-C4'-P energy: -7.610 tors. eta vs tors. theta energy: -7.672 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: 9 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -122.827271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.827271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.886863 (E_RNA) where: Base-Base interactions energy: -62.147 where: short stacking energy: -29.860 Base-Backbone interact. energy: 1.126 local terms energy: -62.865405 where: bonds (distance) C4'-P energy: -12.082 bonds (distance) P-C4' energy: -17.932 flat angles C4'-P-C4' energy: -17.020 flat angles P-C4'-P energy: -8.990 tors. eta vs tors. theta energy: -6.841 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -130.074408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.074408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.074408 (E_RNA) where: Base-Base interactions energy: -81.965 where: short stacking energy: -29.537 Base-Backbone interact. energy: -0.031 local terms energy: -48.077737 where: bonds (distance) C4'-P energy: -15.989 bonds (distance) P-C4' energy: -10.034 flat angles C4'-P-C4' energy: -9.693 flat angles P-C4'-P energy: -7.833 tors. eta vs tors. theta energy: -4.528 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: 10, replica: 8 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -125.385952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.385952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.209746 (E_RNA) where: Base-Base interactions energy: -71.390 where: short stacking energy: -20.326 Base-Backbone interact. energy: -1.059 local terms energy: -54.761295 where: bonds (distance) C4'-P energy: -10.400 bonds (distance) P-C4' energy: -16.858 flat angles C4'-P-C4' energy: -14.047 flat angles P-C4'-P energy: -9.176 tors. eta vs tors. theta energy: -4.280 Dist. restrs. and SS energy: 1.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -227.475748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.475748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.673433 (E_RNA) where: Base-Base interactions energy: -151.491 where: short stacking energy: -60.177 Base-Backbone interact. energy: -0.397 local terms energy: -76.785369 where: bonds (distance) C4'-P energy: -17.550 bonds (distance) P-C4' energy: -17.747 flat angles C4'-P-C4' energy: -16.434 flat angles P-C4'-P energy: -9.353 tors. eta vs tors. theta energy: -15.701 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -226.660183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.660183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.711184 (E_RNA) where: Base-Base interactions energy: -151.900 where: short stacking energy: -65.362 Base-Backbone interact. energy: -0.343 local terms energy: -75.468417 where: bonds (distance) C4'-P energy: -14.767 bonds (distance) P-C4' energy: -17.317 flat angles C4'-P-C4' energy: -13.290 flat angles P-C4'-P energy: -14.315 tors. eta vs tors. theta energy: -15.780 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -182.001066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.001066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.001066 (E_RNA) where: Base-Base interactions energy: -114.188 where: short stacking energy: -57.448 Base-Backbone interact. energy: -0.886 local terms energy: -66.926526 where: bonds (distance) C4'-P energy: -15.109 bonds (distance) P-C4' energy: -12.996 flat angles C4'-P-C4' energy: -12.893 flat angles P-C4'-P energy: -10.388 tors. eta vs tors. theta energy: -15.541 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: 4, replica: 1 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -164.639452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.639452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.736800 (E_RNA) where: Base-Base interactions energy: -95.964 where: short stacking energy: -46.268 Base-Backbone interact. energy: -1.347 local terms energy: -67.426382 where: bonds (distance) C4'-P energy: -14.752 bonds (distance) P-C4' energy: -17.576 flat angles C4'-P-C4' energy: -16.276 flat angles P-C4'-P energy: -6.123 tors. eta vs tors. theta energy: -12.699 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: 381 Temperature: 1.100000 Total energy: -175.984895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.984895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.098976 (E_RNA) where: Base-Base interactions energy: -99.871 where: short stacking energy: -57.978 Base-Backbone interact. energy: -0.166 local terms energy: -76.062259 where: bonds (distance) C4'-P energy: -16.362 bonds (distance) P-C4' energy: -18.906 flat angles C4'-P-C4' energy: -14.859 flat angles P-C4'-P energy: -11.027 tors. eta vs tors. theta energy: -14.908 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -178.238868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.238868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.984782 (E_RNA) where: Base-Base interactions energy: -109.506 where: short stacking energy: -61.720 Base-Backbone interact. energy: -0.075 local terms energy: -69.403648 where: bonds (distance) C4'-P energy: -16.825 bonds (distance) P-C4' energy: -14.656 flat angles C4'-P-C4' energy: -13.032 flat angles P-C4'-P energy: -7.868 tors. eta vs tors. theta energy: -17.023 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: 7, replica: 10 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -146.718568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.718568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.718568 (E_RNA) where: Base-Base interactions energy: -87.008 where: short stacking energy: -45.906 Base-Backbone interact. energy: -0.328 local terms energy: -59.381999 where: bonds (distance) C4'-P energy: -14.896 bonds (distance) P-C4' energy: -13.831 flat angles C4'-P-C4' energy: -16.380 flat angles P-C4'-P energy: -5.447 tors. eta vs tors. theta energy: -8.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -131.055353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.055353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.730479 (E_RNA) where: Base-Base interactions energy: -75.698 where: short stacking energy: -32.978 Base-Backbone interact. energy: 1.400 local terms energy: -57.432420 where: bonds (distance) C4'-P energy: -15.382 bonds (distance) P-C4' energy: -13.859 flat angles C4'-P-C4' energy: -12.538 flat angles P-C4'-P energy: -12.359 tors. eta vs tors. theta energy: -3.294 Dist. restrs. and SS energy: 0.675 (S_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: 381 Temperature: 1.300000 Total energy: -102.535866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.535866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.535866 (E_RNA) where: Base-Base interactions energy: -55.051 where: short stacking energy: -29.175 Base-Backbone interact. energy: -0.339 local terms energy: -47.146432 where: bonds (distance) C4'-P energy: -12.492 bonds (distance) P-C4' energy: -13.101 flat angles C4'-P-C4' energy: -16.924 flat angles P-C4'-P energy: -4.256 tors. eta vs tors. theta energy: -0.373 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: 8 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -122.739381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.739381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.752357 (E_RNA) where: Base-Base interactions energy: -73.289 where: short stacking energy: -28.260 Base-Backbone interact. energy: -0.130 local terms energy: -49.333084 where: bonds (distance) C4'-P energy: -16.876 bonds (distance) P-C4' energy: -13.107 flat angles C4'-P-C4' energy: -11.044 flat angles P-C4'-P energy: -6.916 tors. eta vs tors. theta energy: -1.391 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: 5 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -227.816470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.816470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.961952 (E_RNA) where: Base-Base interactions energy: -151.728 where: short stacking energy: -60.378 Base-Backbone interact. energy: 0.167 local terms energy: -78.401788 where: bonds (distance) C4'-P energy: -18.084 bonds (distance) P-C4' energy: -15.345 flat angles C4'-P-C4' energy: -16.436 flat angles P-C4'-P energy: -12.331 tors. eta vs tors. theta energy: -16.205 Dist. restrs. and SS energy: 2.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -229.366347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.366347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.186635 (E_RNA) where: Base-Base interactions energy: -156.526 where: short stacking energy: -65.744 Base-Backbone interact. energy: -0.274 local terms energy: -74.386800 where: bonds (distance) C4'-P energy: -14.346 bonds (distance) P-C4' energy: -14.684 flat angles C4'-P-C4' energy: -13.260 flat angles P-C4'-P energy: -13.074 tors. eta vs tors. theta energy: -19.023 Dist. restrs. and SS energy: 1.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -188.965505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.965505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.464423 (E_RNA) where: Base-Base interactions energy: -118.029 where: short stacking energy: -65.937 Base-Backbone interact. energy: -0.012 local terms energy: -71.423278 where: bonds (distance) C4'-P energy: -15.791 bonds (distance) P-C4' energy: -14.568 flat angles C4'-P-C4' energy: -14.241 flat angles P-C4'-P energy: -9.966 tors. eta vs tors. theta energy: -16.858 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -172.138739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.138739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.139935 (E_RNA) where: Base-Base interactions energy: -105.945 where: short stacking energy: -51.894 Base-Backbone interact. energy: -0.208 local terms energy: -65.987293 where: bonds (distance) C4'-P energy: -15.696 bonds (distance) P-C4' energy: -12.013 flat angles C4'-P-C4' energy: -15.308 flat angles P-C4'-P energy: -11.120 tors. eta vs tors. theta energy: -11.850 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: 7 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -180.820693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.820693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.820693 (E_RNA) where: Base-Base interactions energy: -107.344 where: short stacking energy: -53.046 Base-Backbone interact. energy: -0.104 local terms energy: -73.372173 where: bonds (distance) C4'-P energy: -12.742 bonds (distance) P-C4' energy: -17.361 flat angles C4'-P-C4' energy: -14.485 flat angles P-C4'-P energy: -7.325 tors. eta vs tors. theta energy: -21.459 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: 6 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -158.604744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.604744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.620524 (E_RNA) where: Base-Base interactions energy: -93.796 where: short stacking energy: -48.916 Base-Backbone interact. energy: -0.251 local terms energy: -64.572784 where: bonds (distance) C4'-P energy: -9.668 bonds (distance) P-C4' energy: -14.555 flat angles C4'-P-C4' energy: -17.822 flat angles P-C4'-P energy: -9.747 tors. eta vs tors. theta energy: -12.781 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -152.800887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.800887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.867645 (E_RNA) where: Base-Base interactions energy: -88.485 where: short stacking energy: -48.016 Base-Backbone interact. energy: -0.308 local terms energy: -64.075604 where: bonds (distance) C4'-P energy: -16.088 bonds (distance) P-C4' energy: -13.124 flat angles C4'-P-C4' energy: -9.972 flat angles P-C4'-P energy: -12.212 tors. eta vs tors. theta energy: -12.679 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: 10 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -132.334950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.334950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.335628 (E_RNA) where: Base-Base interactions energy: -81.067 where: short stacking energy: -32.199 Base-Backbone interact. energy: -2.777 local terms energy: -48.491850 where: bonds (distance) C4'-P energy: -11.187 bonds (distance) P-C4' energy: -11.722 flat angles C4'-P-C4' energy: -14.749 flat angles P-C4'-P energy: -8.275 tors. eta vs tors. theta energy: -2.559 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: 8 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -139.043204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.043204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.043204 (E_RNA) where: Base-Base interactions energy: -83.216 where: short stacking energy: -41.468 Base-Backbone interact. energy: 0.926 local terms energy: -56.753445 where: bonds (distance) C4'-P energy: -15.240 bonds (distance) P-C4' energy: -16.716 flat angles C4'-P-C4' energy: -5.270 flat angles P-C4'-P energy: -8.352 tors. eta vs tors. theta energy: -11.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -132.544097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.544097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.709010 (E_RNA) where: Base-Base interactions energy: -71.115 where: short stacking energy: -38.097 Base-Backbone interact. energy: -0.269 local terms energy: -61.324737 where: bonds (distance) C4'-P energy: -14.767 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -12.760 flat angles P-C4'-P energy: -7.612 tors. eta vs tors. theta energy: -7.327 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: 5 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -232.450691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.450691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.838814 (E_RNA) where: Base-Base interactions energy: -161.492 where: short stacking energy: -61.446 Base-Backbone interact. energy: -0.179 local terms energy: -72.168634 where: bonds (distance) C4'-P energy: -17.554 bonds (distance) P-C4' energy: -13.936 flat angles C4'-P-C4' energy: -13.937 flat angles P-C4'-P energy: -10.821 tors. eta vs tors. theta energy: -15.921 Dist. restrs. and SS energy: 1.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -231.943948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.943948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.102650 (E_RNA) where: Base-Base interactions energy: -159.886 where: short stacking energy: -64.434 Base-Backbone interact. energy: -0.309 local terms energy: -72.907576 where: bonds (distance) C4'-P energy: -14.337 bonds (distance) P-C4' energy: -17.962 flat angles C4'-P-C4' energy: -13.826 flat angles P-C4'-P energy: -11.620 tors. eta vs tors. theta energy: -15.163 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -193.022557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.022557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.775280 (E_RNA) where: Base-Base interactions energy: -117.239 where: short stacking energy: -64.224 Base-Backbone interact. energy: -0.091 local terms energy: -76.444441 where: bonds (distance) C4'-P energy: -16.212 bonds (distance) P-C4' energy: -13.661 flat angles C4'-P-C4' energy: -14.236 flat angles P-C4'-P energy: -11.997 tors. eta vs tors. theta energy: -20.339 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -177.734750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.734750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.734750 (E_RNA) where: Base-Base interactions energy: -106.406 where: short stacking energy: -65.067 Base-Backbone interact. energy: -0.013 local terms energy: -71.315823 where: bonds (distance) C4'-P energy: -15.384 bonds (distance) P-C4' energy: -12.393 flat angles C4'-P-C4' energy: -15.757 flat angles P-C4'-P energy: -9.929 tors. eta vs tors. theta energy: -17.853 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: 5, replica: 4 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -157.166107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.166107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.180093 (E_RNA) where: Base-Base interactions energy: -93.168 where: short stacking energy: -37.043 Base-Backbone interact. energy: -0.703 local terms energy: -63.308969 where: bonds (distance) C4'-P energy: -15.811 bonds (distance) P-C4' energy: -16.776 flat angles C4'-P-C4' energy: -10.785 flat angles P-C4'-P energy: -9.405 tors. eta vs tors. theta energy: -10.531 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -148.445196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.445196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.620688 (E_RNA) where: Base-Base interactions energy: -89.539 where: short stacking energy: -34.832 Base-Backbone interact. energy: -0.661 local terms energy: -58.420436 where: bonds (distance) C4'-P energy: -15.811 bonds (distance) P-C4' energy: -14.270 flat angles C4'-P-C4' energy: -12.570 flat angles P-C4'-P energy: -6.746 tors. eta vs tors. theta energy: -9.024 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -159.992759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.992759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.121091 (E_RNA) where: Base-Base interactions energy: -89.492 where: short stacking energy: -51.597 Base-Backbone interact. energy: 0.617 local terms energy: -71.246523 where: bonds (distance) C4'-P energy: -15.720 bonds (distance) P-C4' energy: -16.114 flat angles C4'-P-C4' energy: -16.730 flat angles P-C4'-P energy: -8.104 tors. eta vs tors. theta energy: -14.579 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: 8, replica: 10 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -137.655190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.655190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.658691 (E_RNA) where: Base-Base interactions energy: -80.375 where: short stacking energy: -42.660 Base-Backbone interact. energy: -0.452 local terms energy: -56.831942 where: bonds (distance) C4'-P energy: -12.214 bonds (distance) P-C4' energy: -14.686 flat angles C4'-P-C4' energy: -14.495 flat angles P-C4'-P energy: -5.357 tors. eta vs tors. theta energy: -10.080 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: 383 Temperature: 1.300000 Total energy: -129.749316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.749316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.088919 (E_RNA) where: Base-Base interactions energy: -77.871 where: short stacking energy: -39.356 Base-Backbone interact. energy: -0.893 local terms energy: -51.324917 where: bonds (distance) C4'-P energy: -11.588 bonds (distance) P-C4' energy: -16.700 flat angles C4'-P-C4' energy: -17.783 flat angles P-C4'-P energy: -1.294 tors. eta vs tors. theta energy: -3.961 Dist. restrs. and SS energy: 0.340 (S_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: 383 Temperature: 1.350000 Total energy: -116.860346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.860346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.994263 (E_RNA) where: Base-Base interactions energy: -54.875 where: short stacking energy: -20.958 Base-Backbone interact. energy: -1.201 local terms energy: -60.918896 where: bonds (distance) C4'-P energy: -14.383 bonds (distance) P-C4' energy: -18.094 flat angles C4'-P-C4' energy: -13.956 flat angles P-C4'-P energy: -8.497 tors. eta vs tors. theta energy: -5.989 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: 1, replica: 5 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -245.371522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.371522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.438876 (E_RNA) where: Base-Base interactions energy: -169.540 where: short stacking energy: -66.588 Base-Backbone interact. energy: -0.431 local terms energy: -77.467554 where: bonds (distance) C4'-P energy: -17.152 bonds (distance) P-C4' energy: -16.871 flat angles C4'-P-C4' energy: -14.467 flat angles P-C4'-P energy: -11.733 tors. eta vs tors. theta energy: -17.245 Dist. restrs. and SS energy: 2.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -224.028008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.028008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.220323 (E_RNA) where: Base-Base interactions energy: -156.123 where: short stacking energy: -63.230 Base-Backbone interact. energy: 0.471 local terms energy: -69.568529 where: bonds (distance) C4'-P energy: -17.756 bonds (distance) P-C4' energy: -16.216 flat angles C4'-P-C4' energy: -13.346 flat angles P-C4'-P energy: -8.218 tors. eta vs tors. theta energy: -14.033 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -187.347547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.347547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.462880 (E_RNA) where: Base-Base interactions energy: -118.324 where: short stacking energy: -56.118 Base-Backbone interact. energy: -0.105 local terms energy: -69.033827 where: bonds (distance) C4'-P energy: -12.109 bonds (distance) P-C4' energy: -16.632 flat angles C4'-P-C4' energy: -14.019 flat angles P-C4'-P energy: -12.681 tors. eta vs tors. theta energy: -13.592 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: 7 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -190.999130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.999130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.139142 (E_RNA) where: Base-Base interactions energy: -119.609 where: short stacking energy: -65.026 Base-Backbone interact. energy: -0.010 local terms energy: -71.520080 where: bonds (distance) C4'-P energy: -11.748 bonds (distance) P-C4' energy: -13.705 flat angles C4'-P-C4' energy: -17.740 flat angles P-C4'-P energy: -10.262 tors. eta vs tors. theta energy: -18.065 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -163.115853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.115853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.123782 (E_RNA) where: Base-Base interactions energy: -110.548 where: short stacking energy: -42.902 Base-Backbone interact. energy: -0.193 local terms energy: -52.382987 where: bonds (distance) C4'-P energy: -12.988 bonds (distance) P-C4' energy: -12.689 flat angles C4'-P-C4' energy: -16.421 flat angles P-C4'-P energy: -5.091 tors. eta vs tors. theta energy: -5.195 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: 4 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -163.608201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.608201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.669083 (E_RNA) where: Base-Base interactions energy: -103.319 where: short stacking energy: -37.697 Base-Backbone interact. energy: -1.424 local terms energy: -58.925653 where: bonds (distance) C4'-P energy: -18.394 bonds (distance) P-C4' energy: -12.404 flat angles C4'-P-C4' energy: -12.757 flat angles P-C4'-P energy: -8.098 tors. eta vs tors. theta energy: -7.271 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -161.646439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.646439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.657845 (E_RNA) where: Base-Base interactions energy: -101.951 where: short stacking energy: -59.039 Base-Backbone interact. energy: 0.746 local terms energy: -60.452868 where: bonds (distance) C4'-P energy: -13.886 bonds (distance) P-C4' energy: -17.034 flat angles C4'-P-C4' energy: -8.363 flat angles P-C4'-P energy: -5.367 tors. eta vs tors. theta energy: -15.802 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: 6 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -140.743623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.743623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.215342 (E_RNA) where: Base-Base interactions energy: -78.388 where: short stacking energy: -40.570 Base-Backbone interact. energy: -0.518 local terms energy: -63.309472 where: bonds (distance) C4'-P energy: -11.572 bonds (distance) P-C4' energy: -15.429 flat angles C4'-P-C4' energy: -17.628 flat angles P-C4'-P energy: -11.309 tors. eta vs tors. theta energy: -7.372 Dist. restrs. and SS energy: 1.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -135.096208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.096208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.113593 (E_RNA) where: Base-Base interactions energy: -76.783 where: short stacking energy: -34.439 Base-Backbone interact. energy: -0.101 local terms energy: -58.229599 where: bonds (distance) C4'-P energy: -14.950 bonds (distance) P-C4' energy: -14.188 flat angles C4'-P-C4' energy: -11.373 flat angles P-C4'-P energy: -8.736 tors. eta vs tors. theta energy: -8.982 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: 2 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -128.153968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.153968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.155033 (E_RNA) where: Base-Base interactions energy: -77.045 where: short stacking energy: -38.973 Base-Backbone interact. energy: -0.092 local terms energy: -51.017519 where: bonds (distance) C4'-P energy: -13.170 bonds (distance) P-C4' energy: -6.175 flat angles C4'-P-C4' energy: -15.250 flat angles P-C4'-P energy: -9.366 tors. eta vs tors. theta energy: -7.057 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: 5 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -239.159783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.159783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.089791 (E_RNA) where: Base-Base interactions energy: -163.942 where: short stacking energy: -70.220 Base-Backbone interact. energy: 1.847 local terms energy: -78.994612 where: bonds (distance) C4'-P energy: -17.530 bonds (distance) P-C4' energy: -15.290 flat angles C4'-P-C4' energy: -18.194 flat angles P-C4'-P energy: -10.770 tors. eta vs tors. theta energy: -17.210 Dist. restrs. and SS energy: 1.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -222.094445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.094445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.005702 (E_RNA) where: Base-Base interactions energy: -153.720 where: short stacking energy: -62.221 Base-Backbone interact. energy: -0.297 local terms energy: -69.988148 where: bonds (distance) C4'-P energy: -13.728 bonds (distance) P-C4' energy: -17.918 flat angles C4'-P-C4' energy: -13.272 flat angles P-C4'-P energy: -11.032 tors. eta vs tors. theta energy: -14.038 Dist. restrs. and SS energy: 1.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -189.719704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.719704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.719704 (E_RNA) where: Base-Base interactions energy: -110.779 where: short stacking energy: -49.278 Base-Backbone interact. energy: 4.925 local terms energy: -83.865773 where: bonds (distance) C4'-P energy: -15.469 bonds (distance) P-C4' energy: -19.106 flat angles C4'-P-C4' energy: -17.049 flat angles P-C4'-P energy: -13.312 tors. eta vs tors. theta energy: -18.930 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: 4, replica: 7 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -193.221471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.221471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.218847 (E_RNA) where: Base-Base interactions energy: -123.486 where: short stacking energy: -58.744 Base-Backbone interact. energy: -0.100 local terms energy: -70.633026 where: bonds (distance) C4'-P energy: -11.742 bonds (distance) P-C4' energy: -16.988 flat angles C4'-P-C4' energy: -18.346 flat angles P-C4'-P energy: -5.480 tors. eta vs tors. theta energy: -18.076 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -165.248197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.248197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.274046 (E_RNA) where: Base-Base interactions energy: -115.956 where: short stacking energy: -48.887 Base-Backbone interact. energy: -0.336 local terms energy: -48.981862 where: bonds (distance) C4'-P energy: -11.282 bonds (distance) P-C4' energy: -11.533 flat angles C4'-P-C4' energy: -14.285 flat angles P-C4'-P energy: -0.037 tors. eta vs tors. theta energy: -11.845 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -163.068391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.068391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.281551 (E_RNA) where: Base-Base interactions energy: -90.833 where: short stacking energy: -47.807 Base-Backbone interact. energy: -0.940 local terms energy: -71.508674 where: bonds (distance) C4'-P energy: -14.300 bonds (distance) P-C4' energy: -17.495 flat angles C4'-P-C4' energy: -15.277 flat angles P-C4'-P energy: -11.744 tors. eta vs tors. theta energy: -12.693 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: 7, replica: 4 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -145.479018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.479018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.479018 (E_RNA) where: Base-Base interactions energy: -87.975 where: short stacking energy: -44.650 Base-Backbone interact. energy: -0.238 local terms energy: -57.265124 where: bonds (distance) C4'-P energy: -14.727 bonds (distance) P-C4' energy: -16.570 flat angles C4'-P-C4' energy: -10.019 flat angles P-C4'-P energy: -5.256 tors. eta vs tors. theta energy: -10.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -144.663983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.663983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.699426 (E_RNA) where: Base-Base interactions energy: -76.921 where: short stacking energy: -38.923 Base-Backbone interact. energy: -0.639 local terms energy: -67.138889 where: bonds (distance) C4'-P energy: -14.303 bonds (distance) P-C4' energy: -15.870 flat angles C4'-P-C4' energy: -11.013 flat angles P-C4'-P energy: -11.908 tors. eta vs tors. theta energy: -14.044 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -134.530987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.530987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.530987 (E_RNA) where: Base-Base interactions energy: -88.104 where: short stacking energy: -35.343 Base-Backbone interact. energy: -0.060 local terms energy: -46.367136 where: bonds (distance) C4'-P energy: -12.222 bonds (distance) P-C4' energy: -8.370 flat angles C4'-P-C4' energy: -12.766 flat angles P-C4'-P energy: -5.084 tors. eta vs tors. theta energy: -7.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -119.286838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.286838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.395732 (E_RNA) where: Base-Base interactions energy: -69.465 where: short stacking energy: -39.318 Base-Backbone interact. energy: -0.214 local terms energy: -49.716571 where: bonds (distance) C4'-P energy: -11.518 bonds (distance) P-C4' energy: -6.309 flat angles C4'-P-C4' energy: -12.746 flat angles P-C4'-P energy: -8.142 tors. eta vs tors. theta energy: -11.001 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: 1, replica: 3 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -236.915606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.915606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.223745 (E_RNA) where: Base-Base interactions energy: -160.465 where: short stacking energy: -61.188 Base-Backbone interact. energy: -0.432 local terms energy: -77.326609 where: bonds (distance) C4'-P energy: -15.253 bonds (distance) P-C4' energy: -19.557 flat angles C4'-P-C4' energy: -15.963 flat angles P-C4'-P energy: -8.596 tors. eta vs tors. theta energy: -17.958 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -232.759925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.759925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.843834 (E_RNA) where: Base-Base interactions energy: -161.211 where: short stacking energy: -63.996 Base-Backbone interact. energy: -0.264 local terms energy: -73.368239 where: bonds (distance) C4'-P energy: -15.087 bonds (distance) P-C4' energy: -15.639 flat angles C4'-P-C4' energy: -18.123 flat angles P-C4'-P energy: -7.049 tors. eta vs tors. theta energy: -17.471 Dist. restrs. and SS energy: 2.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -214.702428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.702428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.702428 (E_RNA) where: Base-Base interactions energy: -139.610 where: short stacking energy: -56.597 Base-Backbone interact. energy: 0.482 local terms energy: -75.573915 where: bonds (distance) C4'-P energy: -14.463 bonds (distance) P-C4' energy: -16.481 flat angles C4'-P-C4' energy: -14.401 flat angles P-C4'-P energy: -13.067 tors. eta vs tors. theta energy: -17.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -187.981978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.981978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.998460 (E_RNA) where: Base-Base interactions energy: -117.244 where: short stacking energy: -56.123 Base-Backbone interact. energy: -0.005 local terms energy: -70.749271 where: bonds (distance) C4'-P energy: -16.639 bonds (distance) P-C4' energy: -14.468 flat angles C4'-P-C4' energy: -11.262 flat angles P-C4'-P energy: -10.978 tors. eta vs tors. theta energy: -17.402 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: 9 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -163.413041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.413041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.413041 (E_RNA) where: Base-Base interactions energy: -102.486 where: short stacking energy: -50.849 Base-Backbone interact. energy: -0.253 local terms energy: -60.674517 where: bonds (distance) C4'-P energy: -16.184 bonds (distance) P-C4' energy: -17.224 flat angles C4'-P-C4' energy: -9.396 flat angles P-C4'-P energy: -6.100 tors. eta vs tors. theta energy: -11.771 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: 6, replica: 10 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -157.203479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.203479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.203479 (E_RNA) where: Base-Base interactions energy: -95.478 where: short stacking energy: -53.877 Base-Backbone interact. energy: -0.116 local terms energy: -61.609671 where: bonds (distance) C4'-P energy: -8.076 bonds (distance) P-C4' energy: -17.767 flat angles C4'-P-C4' energy: -13.319 flat angles P-C4'-P energy: -10.784 tors. eta vs tors. theta energy: -11.663 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: 7, replica: 8 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -147.433254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.433254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.455124 (E_RNA) where: Base-Base interactions energy: -82.587 where: short stacking energy: -45.056 Base-Backbone interact. energy: -0.134 local terms energy: -64.733705 where: bonds (distance) C4'-P energy: -13.824 bonds (distance) P-C4' energy: -17.086 flat angles C4'-P-C4' energy: -8.911 flat angles P-C4'-P energy: -12.471 tors. eta vs tors. theta energy: -12.442 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: 4 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -126.143903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.143903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.146945 (E_RNA) where: Base-Base interactions energy: -74.524 where: short stacking energy: -29.939 Base-Backbone interact. energy: -0.124 local terms energy: -51.498508 where: bonds (distance) C4'-P energy: -16.265 bonds (distance) P-C4' energy: -11.997 flat angles C4'-P-C4' energy: -14.745 flat angles P-C4'-P energy: -3.226 tors. eta vs tors. theta energy: -5.265 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -143.489315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.489315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.523261 (E_RNA) where: Base-Base interactions energy: -83.583 where: short stacking energy: -40.523 Base-Backbone interact. energy: -1.797 local terms energy: -58.143913 where: bonds (distance) C4'-P energy: -11.178 bonds (distance) P-C4' energy: -15.646 flat angles C4'-P-C4' energy: -13.734 flat angles P-C4'-P energy: -10.807 tors. eta vs tors. theta energy: -6.779 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -136.256365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.256365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.324888 (E_RNA) where: Base-Base interactions energy: -79.632 where: short stacking energy: -37.051 Base-Backbone interact. energy: 1.885 local terms energy: -58.577679 where: bonds (distance) C4'-P energy: -11.928 bonds (distance) P-C4' energy: -15.712 flat angles C4'-P-C4' energy: -10.281 flat angles P-C4'-P energy: -12.285 tors. eta vs tors. theta energy: -8.372 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -231.009083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.009083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.551877 (E_RNA) where: Base-Base interactions energy: -158.898 where: short stacking energy: -63.680 Base-Backbone interact. energy: -0.278 local terms energy: -73.375945 where: bonds (distance) C4'-P energy: -14.957 bonds (distance) P-C4' energy: -16.075 flat angles C4'-P-C4' energy: -13.722 flat angles P-C4'-P energy: -13.002 tors. eta vs tors. theta energy: -15.620 Dist. restrs. and SS energy: 1.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -214.454361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.454361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.881154 (E_RNA) where: Base-Base interactions energy: -145.004 where: short stacking energy: -57.765 Base-Backbone interact. energy: -0.137 local terms energy: -70.739922 where: bonds (distance) C4'-P energy: -14.370 bonds (distance) P-C4' energy: -16.836 flat angles C4'-P-C4' energy: -13.134 flat angles P-C4'-P energy: -10.824 tors. eta vs tors. theta energy: -15.576 Dist. restrs. and SS energy: 1.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -198.013452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.013452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.136276 (E_RNA) where: Base-Base interactions energy: -118.088 where: short stacking energy: -56.836 Base-Backbone interact. energy: -0.019 local terms energy: -80.029721 where: bonds (distance) C4'-P energy: -17.153 bonds (distance) P-C4' energy: -16.132 flat angles C4'-P-C4' energy: -16.744 flat angles P-C4'-P energy: -10.541 tors. eta vs tors. theta energy: -19.460 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: 9 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -171.297922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.297922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.297922 (E_RNA) where: Base-Base interactions energy: -102.154 where: short stacking energy: -45.953 Base-Backbone interact. energy: -0.124 local terms energy: -69.019764 where: bonds (distance) C4'-P energy: -18.548 bonds (distance) P-C4' energy: -18.147 flat angles C4'-P-C4' energy: -13.692 flat angles P-C4'-P energy: -5.711 tors. eta vs tors. theta energy: -12.923 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -180.963482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.963482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.722296 (E_RNA) where: Base-Base interactions energy: -115.061 where: short stacking energy: -63.298 Base-Backbone interact. energy: -0.237 local terms energy: -66.423835 where: bonds (distance) C4'-P energy: -12.118 bonds (distance) P-C4' energy: -14.714 flat angles C4'-P-C4' energy: -11.258 flat angles P-C4'-P energy: -8.910 tors. eta vs tors. theta energy: -19.423 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -141.161467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.161467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.168914 (E_RNA) where: Base-Base interactions energy: -73.882 where: short stacking energy: -34.503 Base-Backbone interact. energy: -1.250 local terms energy: -66.036775 where: bonds (distance) C4'-P energy: -14.665 bonds (distance) P-C4' energy: -15.231 flat angles C4'-P-C4' energy: -16.837 flat angles P-C4'-P energy: -9.282 tors. eta vs tors. theta energy: -10.021 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -148.412974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.412974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.413910 (E_RNA) where: Base-Base interactions energy: -94.814 where: short stacking energy: -42.704 Base-Backbone interact. energy: -1.087 local terms energy: -52.513588 where: bonds (distance) C4'-P energy: -14.465 bonds (distance) P-C4' energy: -11.705 flat angles C4'-P-C4' energy: -15.259 flat angles P-C4'-P energy: -8.449 tors. eta vs tors. theta energy: -2.635 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -157.848346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.848346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.985043 (E_RNA) where: Base-Base interactions energy: -95.191 where: short stacking energy: -28.680 Base-Backbone interact. energy: 0.599 local terms energy: -63.392479 where: bonds (distance) C4'-P energy: -15.658 bonds (distance) P-C4' energy: -16.066 flat angles C4'-P-C4' energy: -13.350 flat angles P-C4'-P energy: -11.837 tors. eta vs tors. theta energy: -6.481 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: 9, replica: 6 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -128.839231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.839231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.065181 (E_RNA) where: Base-Base interactions energy: -76.896 where: short stacking energy: -40.912 Base-Backbone interact. energy: -0.194 local terms energy: -51.975656 where: bonds (distance) C4'-P energy: -13.974 bonds (distance) P-C4' energy: -8.401 flat angles C4'-P-C4' energy: -9.754 flat angles P-C4'-P energy: -12.031 tors. eta vs tors. theta energy: -7.816 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: 2 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -124.413414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.413414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.413414 (E_RNA) where: Base-Base interactions energy: -69.292 where: short stacking energy: -39.415 Base-Backbone interact. energy: -0.726 local terms energy: -54.395307 where: bonds (distance) C4'-P energy: -8.799 bonds (distance) P-C4' energy: -17.317 flat angles C4'-P-C4' energy: -11.269 flat angles P-C4'-P energy: -8.054 tors. eta vs tors. theta energy: -8.956 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: 1, replica: 3 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -237.295879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.295879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.429418 (E_RNA) where: Base-Base interactions energy: -166.266 where: short stacking energy: -54.735 Base-Backbone interact. energy: -0.322 local terms energy: -71.841008 where: bonds (distance) C4'-P energy: -18.349 bonds (distance) P-C4' energy: -14.852 flat angles C4'-P-C4' energy: -16.229 flat angles P-C4'-P energy: -7.493 tors. eta vs tors. theta energy: -14.918 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -230.526935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.526935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.902756 (E_RNA) where: Base-Base interactions energy: -160.404 where: short stacking energy: -59.978 Base-Backbone interact. energy: -0.258 local terms energy: -71.240550 where: bonds (distance) C4'-P energy: -14.552 bonds (distance) P-C4' energy: -17.414 flat angles C4'-P-C4' energy: -14.084 flat angles P-C4'-P energy: -9.371 tors. eta vs tors. theta energy: -15.819 Dist. restrs. and SS energy: 1.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -194.147539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.147539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.251171 (E_RNA) where: Base-Base interactions energy: -133.344 where: short stacking energy: -55.131 Base-Backbone interact. energy: -0.293 local terms energy: -60.614126 where: bonds (distance) C4'-P energy: -13.687 bonds (distance) P-C4' energy: -14.061 flat angles C4'-P-C4' energy: -9.089 flat angles P-C4'-P energy: -7.913 tors. eta vs tors. theta energy: -15.863 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: 9 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -175.067020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.067020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.078616 (E_RNA) where: Base-Base interactions energy: -111.201 where: short stacking energy: -57.648 Base-Backbone interact. energy: -0.093 local terms energy: -63.784644 where: bonds (distance) C4'-P energy: -12.839 bonds (distance) P-C4' energy: -14.843 flat angles C4'-P-C4' energy: -11.669 flat angles P-C4'-P energy: -11.387 tors. eta vs tors. theta energy: -13.047 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: 7 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -171.861783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.861783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.861783 (E_RNA) where: Base-Base interactions energy: -104.565 where: short stacking energy: -48.349 Base-Backbone interact. energy: -0.036 local terms energy: -67.260760 where: bonds (distance) C4'-P energy: -11.057 bonds (distance) P-C4' energy: -18.028 flat angles C4'-P-C4' energy: -14.493 flat angles P-C4'-P energy: -11.958 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: 6, replica: 8 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -147.313848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.313848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.152304 (E_RNA) where: Base-Base interactions energy: -88.617 where: short stacking energy: -39.068 Base-Backbone interact. energy: -0.224 local terms energy: -59.311142 where: bonds (distance) C4'-P energy: -14.745 bonds (distance) P-C4' energy: -13.382 flat angles C4'-P-C4' energy: -15.160 flat angles P-C4'-P energy: -11.779 tors. eta vs tors. theta energy: -4.246 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -147.982220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.982220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.982220 (E_RNA) where: Base-Base interactions energy: -78.942 where: short stacking energy: -41.217 Base-Backbone interact. energy: -0.123 local terms energy: -68.917393 where: bonds (distance) C4'-P energy: -16.133 bonds (distance) P-C4' energy: -14.598 flat angles C4'-P-C4' energy: -14.451 flat angles P-C4'-P energy: -11.921 tors. eta vs tors. theta energy: -11.814 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: 8, replica: 4 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -148.368652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.368652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.368652 (E_RNA) where: Base-Base interactions energy: -89.709 where: short stacking energy: -41.902 Base-Backbone interact. energy: -0.812 local terms energy: -57.847640 where: bonds (distance) C4'-P energy: -16.474 bonds (distance) P-C4' energy: -16.626 flat angles C4'-P-C4' energy: -8.859 flat angles P-C4'-P energy: -7.310 tors. eta vs tors. theta energy: -8.577 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: 9, replica: 2 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -131.736969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.736969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.154684 (E_RNA) where: Base-Base interactions energy: -80.846 where: short stacking energy: -36.704 Base-Backbone interact. energy: -0.150 local terms energy: -52.159088 where: bonds (distance) C4'-P energy: -14.528 bonds (distance) P-C4' energy: -13.940 flat angles C4'-P-C4' energy: -9.371 flat angles P-C4'-P energy: -11.685 tors. eta vs tors. theta energy: -2.635 Dist. restrs. and SS energy: 1.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -126.176481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.176481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.176481 (E_RNA) where: Base-Base interactions energy: -86.373 where: short stacking energy: -46.439 Base-Backbone interact. energy: 2.121 local terms energy: -41.924357 where: bonds (distance) C4'-P energy: -7.919 bonds (distance) P-C4' energy: -7.457 flat angles C4'-P-C4' energy: -9.457 flat angles P-C4'-P energy: -5.764 tors. eta vs tors. theta energy: -11.328 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: 1, replica: 3 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -234.567637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.567637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.948559 (E_RNA) where: Base-Base interactions energy: -161.434 where: short stacking energy: -65.860 Base-Backbone interact. energy: -0.450 local terms energy: -74.064129 where: bonds (distance) C4'-P energy: -15.092 bonds (distance) P-C4' energy: -18.128 flat angles C4'-P-C4' energy: -15.611 flat angles P-C4'-P energy: -9.288 tors. eta vs tors. theta energy: -15.945 Dist. restrs. and SS energy: 1.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -228.951353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.951353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.291154 (E_RNA) where: Base-Base interactions energy: -156.898 where: short stacking energy: -62.333 Base-Backbone interact. energy: -0.296 local terms energy: -74.097467 where: bonds (distance) C4'-P energy: -15.732 bonds (distance) P-C4' energy: -14.862 flat angles C4'-P-C4' energy: -16.830 flat angles P-C4'-P energy: -10.938 tors. eta vs tors. theta energy: -15.735 Dist. restrs. and SS energy: 2.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -198.494006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.494006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.587082 (E_RNA) where: Base-Base interactions energy: -121.741 where: short stacking energy: -61.146 Base-Backbone interact. energy: -2.001 local terms energy: -74.844444 where: bonds (distance) C4'-P energy: -11.475 bonds (distance) P-C4' energy: -16.628 flat angles C4'-P-C4' energy: -14.491 flat angles P-C4'-P energy: -11.467 tors. eta vs tors. theta energy: -20.783 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: 9 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -181.225696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.225696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.742431 (E_RNA) where: Base-Base interactions energy: -111.055 where: short stacking energy: -54.554 Base-Backbone interact. energy: -0.022 local terms energy: -70.665322 where: bonds (distance) C4'-P energy: -13.302 bonds (distance) P-C4' energy: -14.259 flat angles C4'-P-C4' energy: -12.550 flat angles P-C4'-P energy: -10.895 tors. eta vs tors. theta energy: -19.659 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: 5, replica: 7 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -176.387940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.387940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.885533 (E_RNA) where: Base-Base interactions energy: -119.897 where: short stacking energy: -59.635 Base-Backbone interact. energy: -0.357 local terms energy: -56.630910 where: bonds (distance) C4'-P energy: -12.516 bonds (distance) P-C4' energy: -14.131 flat angles C4'-P-C4' energy: -14.972 flat angles P-C4'-P energy: -3.005 tors. eta vs tors. theta energy: -12.007 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -167.029984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.029984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.503174 (E_RNA) where: Base-Base interactions energy: -108.468 where: short stacking energy: -46.378 Base-Backbone interact. energy: -0.174 local terms energy: -58.860724 where: bonds (distance) C4'-P energy: -8.967 bonds (distance) P-C4' energy: -15.782 flat angles C4'-P-C4' energy: -14.768 flat angles P-C4'-P energy: -6.323 tors. eta vs tors. theta energy: -13.020 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: 7, replica: 8 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -148.143010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.143010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.212812 (E_RNA) where: Base-Base interactions energy: -86.581 where: short stacking energy: -40.356 Base-Backbone interact. energy: -0.106 local terms energy: -61.526004 where: bonds (distance) C4'-P energy: -12.916 bonds (distance) P-C4' energy: -12.797 flat angles C4'-P-C4' energy: -14.317 flat angles P-C4'-P energy: -9.344 tors. eta vs tors. theta energy: -12.151 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -137.345672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.345672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.348861 (E_RNA) where: Base-Base interactions energy: -85.421 where: short stacking energy: -34.271 Base-Backbone interact. energy: -0.406 local terms energy: -51.521192 where: bonds (distance) C4'-P energy: -14.784 bonds (distance) P-C4' energy: -12.045 flat angles C4'-P-C4' energy: -11.278 flat angles P-C4'-P energy: -10.202 tors. eta vs tors. theta energy: -3.212 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: 4 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -141.203881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.203881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.715260 (E_RNA) where: Base-Base interactions energy: -75.125 where: short stacking energy: -32.764 Base-Backbone interact. energy: -0.421 local terms energy: -66.168950 where: bonds (distance) C4'-P energy: -13.828 bonds (distance) P-C4' energy: -15.642 flat angles C4'-P-C4' energy: -18.132 flat angles P-C4'-P energy: -8.525 tors. eta vs tors. theta energy: -10.042 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -127.108525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.108525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.078280 (E_RNA) where: Base-Base interactions energy: -71.415 where: short stacking energy: -32.579 Base-Backbone interact. energy: -0.019 local terms energy: -56.644220 where: bonds (distance) C4'-P energy: -13.977 bonds (distance) P-C4' energy: -13.071 flat angles C4'-P-C4' energy: -12.677 flat angles P-C4'-P energy: -8.216 tors. eta vs tors. theta energy: -8.703 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -228.769672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.769672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.754105 (E_RNA) where: Base-Base interactions energy: -160.577 where: short stacking energy: -67.388 Base-Backbone interact. energy: -0.207 local terms energy: -69.970278 where: bonds (distance) C4'-P energy: -13.626 bonds (distance) P-C4' energy: -13.284 flat angles C4'-P-C4' energy: -17.497 flat angles P-C4'-P energy: -6.827 tors. eta vs tors. theta energy: -18.736 Dist. restrs. and SS energy: 1.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -227.916573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.916573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.226926 (E_RNA) where: Base-Base interactions energy: -154.579 where: short stacking energy: -61.985 Base-Backbone interact. energy: -0.227 local terms energy: -75.420932 where: bonds (distance) C4'-P energy: -16.747 bonds (distance) P-C4' energy: -15.458 flat angles C4'-P-C4' energy: -15.513 flat angles P-C4'-P energy: -9.965 tors. eta vs tors. theta energy: -17.739 Dist. restrs. and SS energy: 2.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -188.779507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.779507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.779507 (E_RNA) where: Base-Base interactions energy: -125.523 where: short stacking energy: -48.916 Base-Backbone interact. energy: -0.255 local terms energy: -63.001349 where: bonds (distance) C4'-P energy: -16.238 bonds (distance) P-C4' energy: -12.291 flat angles C4'-P-C4' energy: -13.736 flat angles P-C4'-P energy: -8.402 tors. eta vs tors. theta energy: -12.333 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: 4, replica: 9 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -174.240810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.240810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.980722 (E_RNA) where: Base-Base interactions energy: -104.634 where: short stacking energy: -54.028 Base-Backbone interact. energy: -0.139 local terms energy: -71.208478 where: bonds (distance) C4'-P energy: -15.414 bonds (distance) P-C4' energy: -13.992 flat angles C4'-P-C4' energy: -16.976 flat angles P-C4'-P energy: -12.531 tors. eta vs tors. theta energy: -12.295 Dist. restrs. and SS energy: 1.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -159.946607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.946607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.061299 (E_RNA) where: Base-Base interactions energy: -88.926 where: short stacking energy: -45.770 Base-Backbone interact. energy: -0.574 local terms energy: -70.561161 where: bonds (distance) C4'-P energy: -17.053 bonds (distance) P-C4' energy: -14.436 flat angles C4'-P-C4' energy: -18.172 flat angles P-C4'-P energy: -8.056 tors. eta vs tors. theta energy: -12.844 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: 10 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -150.195451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.195451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.202892 (E_RNA) where: Base-Base interactions energy: -93.054 where: short stacking energy: -38.942 Base-Backbone interact. energy: -0.689 local terms energy: -56.460322 where: bonds (distance) C4'-P energy: -13.498 bonds (distance) P-C4' energy: -17.222 flat angles C4'-P-C4' energy: -8.587 flat angles P-C4'-P energy: -6.516 tors. eta vs tors. theta energy: -10.637 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -149.796067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.796067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.833554 (E_RNA) where: Base-Base interactions energy: -94.807 where: short stacking energy: -38.659 Base-Backbone interact. energy: -0.349 local terms energy: -54.677199 where: bonds (distance) C4'-P energy: -13.382 bonds (distance) P-C4' energy: -11.106 flat angles C4'-P-C4' energy: -13.182 flat angles P-C4'-P energy: -10.073 tors. eta vs tors. theta energy: -6.934 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: 8 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -147.957760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.957760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.957760 (E_RNA) where: Base-Base interactions energy: -94.311 where: short stacking energy: -45.696 Base-Backbone interact. energy: -0.073 local terms energy: -53.573945 where: bonds (distance) C4'-P energy: -8.943 bonds (distance) P-C4' energy: -11.595 flat angles C4'-P-C4' energy: -13.456 flat angles P-C4'-P energy: -8.375 tors. eta vs tors. theta energy: -11.205 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: 9, replica: 6 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -131.124482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.124482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.169541 (E_RNA) where: Base-Base interactions energy: -77.328 where: short stacking energy: -29.083 Base-Backbone interact. energy: 0.198 local terms energy: -54.039710 where: bonds (distance) C4'-P energy: -13.065 bonds (distance) P-C4' energy: -16.325 flat angles C4'-P-C4' energy: -14.784 flat angles P-C4'-P energy: -5.908 tors. eta vs tors. theta energy: -3.957 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: 390 Temperature: 1.350000 Total energy: -135.471303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.471303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.387086 (E_RNA) where: Base-Base interactions energy: -76.253 where: short stacking energy: -38.580 Base-Backbone interact. energy: -0.133 local terms energy: -60.001510 where: bonds (distance) C4'-P energy: -14.419 bonds (distance) P-C4' energy: -17.129 flat angles C4'-P-C4' energy: -16.100 flat angles P-C4'-P energy: -3.759 tors. eta vs tors. theta energy: -8.594 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -233.449012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.449012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.094735 (E_RNA) where: Base-Base interactions energy: -154.543 where: short stacking energy: -61.826 Base-Backbone interact. energy: -0.133 local terms energy: -80.418705 where: bonds (distance) C4'-P energy: -15.418 bonds (distance) P-C4' energy: -18.827 flat angles C4'-P-C4' energy: -15.376 flat angles P-C4'-P energy: -13.056 tors. eta vs tors. theta energy: -17.742 Dist. restrs. and SS energy: 1.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -226.541750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.541750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.411791 (E_RNA) where: Base-Base interactions energy: -150.775 where: short stacking energy: -61.082 Base-Backbone interact. energy: -0.792 local terms energy: -76.844064 where: bonds (distance) C4'-P energy: -17.223 bonds (distance) P-C4' energy: -16.815 flat angles C4'-P-C4' energy: -12.771 flat angles P-C4'-P energy: -13.006 tors. eta vs tors. theta energy: -17.028 Dist. restrs. and SS energy: 1.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -189.026584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.026584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.091676 (E_RNA) where: Base-Base interactions energy: -118.167 where: short stacking energy: -42.765 Base-Backbone interact. energy: -0.208 local terms energy: -70.716966 where: bonds (distance) C4'-P energy: -16.957 bonds (distance) P-C4' energy: -17.607 flat angles C4'-P-C4' energy: -14.287 flat angles P-C4'-P energy: -9.594 tors. eta vs tors. theta energy: -12.272 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -174.416240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.416240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.883425 (E_RNA) where: Base-Base interactions energy: -96.145 where: short stacking energy: -54.904 Base-Backbone interact. energy: -0.126 local terms energy: -78.612175 where: bonds (distance) C4'-P energy: -16.859 bonds (distance) P-C4' energy: -15.346 flat angles C4'-P-C4' energy: -18.422 flat angles P-C4'-P energy: -11.707 tors. eta vs tors. theta energy: -16.279 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -158.792593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.792593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.820231 (E_RNA) where: Base-Base interactions energy: -98.902 where: short stacking energy: -47.601 Base-Backbone interact. energy: -1.651 local terms energy: -58.267161 where: bonds (distance) C4'-P energy: -12.640 bonds (distance) P-C4' energy: -14.831 flat angles C4'-P-C4' energy: -12.500 flat angles P-C4'-P energy: -7.361 tors. eta vs tors. theta energy: -10.935 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: 2 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -162.522818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.522818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.522818 (E_RNA) where: Base-Base interactions energy: -102.470 where: short stacking energy: -41.891 Base-Backbone interact. energy: -0.104 local terms energy: -59.949176 where: bonds (distance) C4'-P energy: -16.399 bonds (distance) P-C4' energy: -17.573 flat angles C4'-P-C4' energy: -12.814 flat angles P-C4'-P energy: -7.557 tors. eta vs tors. theta energy: -5.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -144.847058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.847058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.863561 (E_RNA) where: Base-Base interactions energy: -86.301 where: short stacking energy: -34.549 Base-Backbone interact. energy: -0.391 local terms energy: -58.171622 where: bonds (distance) C4'-P energy: -11.976 bonds (distance) P-C4' energy: -15.952 flat angles C4'-P-C4' energy: -16.852 flat angles P-C4'-P energy: -8.309 tors. eta vs tors. theta energy: -5.083 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -129.201897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.201897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.361095 (E_RNA) where: Base-Base interactions energy: -70.339 where: short stacking energy: -32.243 Base-Backbone interact. energy: -0.379 local terms energy: -58.642657 where: bonds (distance) C4'-P energy: -14.904 bonds (distance) P-C4' energy: -14.027 flat angles C4'-P-C4' energy: -15.303 flat angles P-C4'-P energy: -8.080 tors. eta vs tors. theta energy: -6.329 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: 8 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -123.702864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.702864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.164339 (E_RNA) where: Base-Base interactions energy: -68.219 where: short stacking energy: -30.793 Base-Backbone interact. energy: -0.086 local terms energy: -55.859063 where: bonds (distance) C4'-P energy: -12.404 bonds (distance) P-C4' energy: -19.346 flat angles C4'-P-C4' energy: -9.645 flat angles P-C4'-P energy: -7.297 tors. eta vs tors. theta energy: -7.168 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: 10, replica: 4 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -134.628234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.628234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.634601 (E_RNA) where: Base-Base interactions energy: -88.835 where: short stacking energy: -31.734 Base-Backbone interact. energy: 1.834 local terms energy: -47.633362 where: bonds (distance) C4'-P energy: -12.256 bonds (distance) P-C4' energy: -14.606 flat angles C4'-P-C4' energy: -11.622 flat angles P-C4'-P energy: -3.570 tors. eta vs tors. theta energy: -5.580 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: 5 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -231.360203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.360203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.768356 (E_RNA) where: Base-Base interactions energy: -157.814 where: short stacking energy: -65.189 Base-Backbone interact. energy: -0.987 local terms energy: -73.967241 where: bonds (distance) C4'-P energy: -14.614 bonds (distance) P-C4' energy: -16.908 flat angles C4'-P-C4' energy: -15.548 flat angles P-C4'-P energy: -7.607 tors. eta vs tors. theta energy: -19.290 Dist. restrs. and SS energy: 1.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -222.151286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.151286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.326045 (E_RNA) where: Base-Base interactions energy: -150.220 where: short stacking energy: -64.169 Base-Backbone interact. energy: -0.197 local terms energy: -72.909097 where: bonds (distance) C4'-P energy: -13.890 bonds (distance) P-C4' energy: -14.165 flat angles C4'-P-C4' energy: -16.890 flat angles P-C4'-P energy: -10.984 tors. eta vs tors. theta energy: -16.979 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -167.922650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.922650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.077331 (E_RNA) where: Base-Base interactions energy: -103.656 where: short stacking energy: -50.362 Base-Backbone interact. energy: -0.023 local terms energy: -64.397665 where: bonds (distance) C4'-P energy: -13.381 bonds (distance) P-C4' energy: -15.325 flat angles C4'-P-C4' energy: -14.836 flat angles P-C4'-P energy: -9.373 tors. eta vs tors. theta energy: -11.483 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: 4, replica: 1 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -185.411681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.411681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.777067 (E_RNA) where: Base-Base interactions energy: -118.533 where: short stacking energy: -41.763 Base-Backbone interact. energy: 0.115 local terms energy: -67.359512 where: bonds (distance) C4'-P energy: -14.690 bonds (distance) P-C4' energy: -16.131 flat angles C4'-P-C4' energy: -17.564 flat angles P-C4'-P energy: -7.521 tors. eta vs tors. theta energy: -11.453 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: 5, replica: 7 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -169.169356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.169356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.204873 (E_RNA) where: Base-Base interactions energy: -100.822 where: short stacking energy: -48.179 Base-Backbone interact. energy: 0.547 local terms energy: -68.930471 where: bonds (distance) C4'-P energy: -13.315 bonds (distance) P-C4' energy: -14.639 flat angles C4'-P-C4' energy: -16.347 flat angles P-C4'-P energy: -10.990 tors. eta vs tors. theta energy: -13.639 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: 2 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -169.330666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.330666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.340711 (E_RNA) where: Base-Base interactions energy: -111.961 where: short stacking energy: -49.678 Base-Backbone interact. energy: -0.395 local terms energy: -56.984209 where: bonds (distance) C4'-P energy: -12.901 bonds (distance) P-C4' energy: -14.112 flat angles C4'-P-C4' energy: -10.756 flat angles P-C4'-P energy: -9.088 tors. eta vs tors. theta energy: -10.127 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: 392 Temperature: 1.200000 Total energy: -141.163535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.163535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.940671 (E_RNA) where: Base-Base interactions energy: -90.185 where: short stacking energy: -40.815 Base-Backbone interact. energy: -0.751 local terms energy: -51.005148 where: bonds (distance) C4'-P energy: -8.584 bonds (distance) P-C4' energy: -12.253 flat angles C4'-P-C4' energy: -15.799 flat angles P-C4'-P energy: -6.081 tors. eta vs tors. theta energy: -8.287 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -141.497919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.497919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.497919 (E_RNA) where: Base-Base interactions energy: -87.052 where: short stacking energy: -44.358 Base-Backbone interact. energy: -0.519 local terms energy: -53.926966 where: bonds (distance) C4'-P energy: -12.520 bonds (distance) P-C4' energy: -14.877 flat angles C4'-P-C4' energy: -12.014 flat angles P-C4'-P energy: -6.665 tors. eta vs tors. theta energy: -7.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -145.630110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.630110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.633852 (E_RNA) where: Base-Base interactions energy: -79.866 where: short stacking energy: -40.481 Base-Backbone interact. energy: -0.638 local terms energy: -65.129618 where: bonds (distance) C4'-P energy: -15.376 bonds (distance) P-C4' energy: -17.047 flat angles C4'-P-C4' energy: -17.061 flat angles P-C4'-P energy: -5.896 tors. eta vs tors. theta energy: -9.750 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: 392 Temperature: 1.350000 Total energy: -124.413460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.413460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.524221 (E_RNA) where: Base-Base interactions energy: -79.830 where: short stacking energy: -41.083 Base-Backbone interact. energy: -0.310 local terms energy: -44.384847 where: bonds (distance) C4'-P energy: -16.204 bonds (distance) P-C4' energy: -3.831 flat angles C4'-P-C4' energy: -6.845 flat angles P-C4'-P energy: -8.096 tors. eta vs tors. theta energy: -9.409 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: 5 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -220.972691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.972691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.082725 (E_RNA) where: Base-Base interactions energy: -158.660 where: short stacking energy: -63.341 Base-Backbone interact. energy: -0.145 local terms energy: -63.278253 where: bonds (distance) C4'-P energy: -15.439 bonds (distance) P-C4' energy: -14.563 flat angles C4'-P-C4' energy: -8.195 flat angles P-C4'-P energy: -9.002 tors. eta vs tors. theta energy: -16.079 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -198.830069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.830069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.852182 (E_RNA) where: Base-Base interactions energy: -137.214 where: short stacking energy: -54.836 Base-Backbone interact. energy: -0.252 local terms energy: -61.386338 where: bonds (distance) C4'-P energy: -12.130 bonds (distance) P-C4' energy: -15.755 flat angles C4'-P-C4' energy: -13.972 flat angles P-C4'-P energy: -8.512 tors. eta vs tors. theta energy: -11.017 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: 3 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -208.121872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.121872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.742713 (E_RNA) where: Base-Base interactions energy: -142.433 where: short stacking energy: -60.858 Base-Backbone interact. energy: 1.220 local terms energy: -68.529820 where: bonds (distance) C4'-P energy: -13.255 bonds (distance) P-C4' energy: -14.803 flat angles C4'-P-C4' energy: -16.745 flat angles P-C4'-P energy: -10.546 tors. eta vs tors. theta energy: -13.181 Dist. restrs. and SS energy: 1.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -175.814164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.814164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.945948 (E_RNA) where: Base-Base interactions energy: -106.176 where: short stacking energy: -48.771 Base-Backbone interact. energy: -0.742 local terms energy: -69.028371 where: bonds (distance) C4'-P energy: -17.678 bonds (distance) P-C4' energy: -14.740 flat angles C4'-P-C4' energy: -11.902 flat angles P-C4'-P energy: -11.407 tors. eta vs tors. theta energy: -13.300 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: 1 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -174.560552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.560552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.567156 (E_RNA) where: Base-Base interactions energy: -115.037 where: short stacking energy: -62.538 Base-Backbone interact. energy: -0.070 local terms energy: -60.459988 where: bonds (distance) C4'-P energy: -10.119 bonds (distance) P-C4' energy: -9.507 flat angles C4'-P-C4' energy: -15.804 flat angles P-C4'-P energy: -7.851 tors. eta vs tors. theta energy: -17.178 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -143.687901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.687901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.689072 (E_RNA) where: Base-Base interactions energy: -88.247 where: short stacking energy: -44.456 Base-Backbone interact. energy: -0.174 local terms energy: -55.267869 where: bonds (distance) C4'-P energy: -14.350 bonds (distance) P-C4' energy: -15.870 flat angles C4'-P-C4' energy: -13.312 flat angles P-C4'-P energy: -6.978 tors. eta vs tors. theta energy: -4.757 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -170.217537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.217537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.262306 (E_RNA) where: Base-Base interactions energy: -108.881 where: short stacking energy: -48.180 Base-Backbone interact. energy: -1.077 local terms energy: -60.304734 where: bonds (distance) C4'-P energy: -16.453 bonds (distance) P-C4' energy: -14.992 flat angles C4'-P-C4' energy: -10.576 flat angles P-C4'-P energy: -10.887 tors. eta vs tors. theta energy: -7.398 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: 393 Temperature: 1.250000 Total energy: -153.891142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.891142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.944763 (E_RNA) where: Base-Base interactions energy: -85.713 where: short stacking energy: -47.996 Base-Backbone interact. energy: -0.027 local terms energy: -68.205378 where: bonds (distance) C4'-P energy: -15.127 bonds (distance) P-C4' energy: -16.650 flat angles C4'-P-C4' energy: -15.447 flat angles P-C4'-P energy: -9.009 tors. eta vs tors. theta energy: -11.972 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: 10 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -130.027269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.027269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.267165 (E_RNA) where: Base-Base interactions energy: -81.614 where: short stacking energy: -40.946 Base-Backbone interact. energy: -0.442 local terms energy: -48.211327 where: bonds (distance) C4'-P energy: -11.015 bonds (distance) P-C4' energy: -14.286 flat angles C4'-P-C4' energy: -9.106 flat angles P-C4'-P energy: -5.992 tors. eta vs tors. theta energy: -7.812 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: 10, replica: 8 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -131.284340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.284340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.355351 (E_RNA) where: Base-Base interactions energy: -65.485 where: short stacking energy: -36.452 Base-Backbone interact. energy: -0.112 local terms energy: -65.758554 where: bonds (distance) C4'-P energy: -15.208 bonds (distance) P-C4' energy: -16.921 flat angles C4'-P-C4' energy: -14.014 flat angles P-C4'-P energy: -10.838 tors. eta vs tors. theta energy: -8.777 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -223.631786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.631786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.631786 (E_RNA) where: Base-Base interactions energy: -147.023 where: short stacking energy: -61.427 Base-Backbone interact. energy: -0.435 local terms energy: -76.173793 where: bonds (distance) C4'-P energy: -14.490 bonds (distance) P-C4' energy: -17.287 flat angles C4'-P-C4' energy: -17.924 flat angles P-C4'-P energy: -11.610 tors. eta vs tors. theta energy: -14.862 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: 2, replica: 5 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -224.309685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.309685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.397192 (E_RNA) where: Base-Base interactions energy: -157.494 where: short stacking energy: -61.342 Base-Backbone interact. energy: 0.485 local terms energy: -69.388356 where: bonds (distance) C4'-P energy: -12.523 bonds (distance) P-C4' energy: -17.306 flat angles C4'-P-C4' energy: -17.191 flat angles P-C4'-P energy: -8.985 tors. eta vs tors. theta energy: -13.383 Dist. restrs. and SS energy: 2.088 (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: 7 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -192.135030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.135030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.258900 (E_RNA) where: Base-Base interactions energy: -127.079 where: short stacking energy: -47.551 Base-Backbone interact. energy: 0.656 local terms energy: -65.835618 where: bonds (distance) C4'-P energy: -13.914 bonds (distance) P-C4' energy: -17.125 flat angles C4'-P-C4' energy: -13.249 flat angles P-C4'-P energy: -9.348 tors. eta vs tors. theta energy: -12.199 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: 4, replica: 3 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -217.115741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.115741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.160262 (E_RNA) where: Base-Base interactions energy: -150.715 where: short stacking energy: -56.370 Base-Backbone interact. energy: -0.315 local terms energy: -66.130195 where: bonds (distance) C4'-P energy: -11.438 bonds (distance) P-C4' energy: -18.865 flat angles C4'-P-C4' energy: -12.069 flat angles P-C4'-P energy: -6.750 tors. eta vs tors. theta energy: -17.008 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: 394 Temperature: 1.100000 Total energy: -159.562095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.562095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.440129 (E_RNA) where: Base-Base interactions energy: -89.914 where: short stacking energy: -53.381 Base-Backbone interact. energy: -0.141 local terms energy: -70.385124 where: bonds (distance) C4'-P energy: -16.921 bonds (distance) P-C4' energy: -14.857 flat angles C4'-P-C4' energy: -16.400 flat angles P-C4'-P energy: -8.999 tors. eta vs tors. theta energy: -13.208 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -160.923946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.923946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.270567 (E_RNA) where: Base-Base interactions energy: -97.254 where: short stacking energy: -50.791 Base-Backbone interact. energy: -0.176 local terms energy: -63.840809 where: bonds (distance) C4'-P energy: -13.042 bonds (distance) P-C4' energy: -17.252 flat angles C4'-P-C4' energy: -11.067 flat angles P-C4'-P energy: -12.062 tors. eta vs tors. theta energy: -10.419 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -174.654561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.654561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.654561 (E_RNA) where: Base-Base interactions energy: -115.340 where: short stacking energy: -57.625 Base-Backbone interact. energy: -0.146 local terms energy: -59.169365 where: bonds (distance) C4'-P energy: -14.913 bonds (distance) P-C4' energy: -11.742 flat angles C4'-P-C4' energy: -12.751 flat angles P-C4'-P energy: -5.379 tors. eta vs tors. theta energy: -14.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -162.497950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.497950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.497950 (E_RNA) where: Base-Base interactions energy: -94.380 where: short stacking energy: -50.434 Base-Backbone interact. energy: 0.252 local terms energy: -68.369836 where: bonds (distance) C4'-P energy: -13.593 bonds (distance) P-C4' energy: -16.387 flat angles C4'-P-C4' energy: -16.700 flat angles P-C4'-P energy: -11.793 tors. eta vs tors. theta energy: -9.897 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: 9, replica: 10 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -131.444767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.444767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.485091 (E_RNA) where: Base-Base interactions energy: -70.961 where: short stacking energy: -34.980 Base-Backbone interact. energy: -0.162 local terms energy: -60.361822 where: bonds (distance) C4'-P energy: -14.150 bonds (distance) P-C4' energy: -16.585 flat angles C4'-P-C4' energy: -16.840 flat angles P-C4'-P energy: -4.525 tors. eta vs tors. theta energy: -8.262 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -142.124693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.124693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.151585 (E_RNA) where: Base-Base interactions energy: -88.328 where: short stacking energy: -39.466 Base-Backbone interact. energy: -0.124 local terms energy: -53.699204 where: bonds (distance) C4'-P energy: -6.748 bonds (distance) P-C4' energy: -14.635 flat angles C4'-P-C4' energy: -14.559 flat angles P-C4'-P energy: -7.895 tors. eta vs tors. theta energy: -9.862 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: 9 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -229.743667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.743667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.743667 (E_RNA) where: Base-Base interactions energy: -158.078 where: short stacking energy: -70.093 Base-Backbone interact. energy: -0.911 local terms energy: -70.754791 where: bonds (distance) C4'-P energy: -16.653 bonds (distance) P-C4' energy: -14.829 flat angles C4'-P-C4' energy: -13.148 flat angles P-C4'-P energy: -6.980 tors. eta vs tors. theta energy: -19.144 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: 2, replica: 5 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -233.178920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.178920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.773172 (E_RNA) where: Base-Base interactions energy: -166.096 where: short stacking energy: -69.151 Base-Backbone interact. energy: -0.249 local terms energy: -68.428550 where: bonds (distance) C4'-P energy: -15.012 bonds (distance) P-C4' energy: -14.556 flat angles C4'-P-C4' energy: -15.247 flat angles P-C4'-P energy: -7.698 tors. eta vs tors. theta energy: -15.915 Dist. restrs. and SS energy: 1.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -196.133272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.133272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.162417 (E_RNA) where: Base-Base interactions energy: -124.281 where: short stacking energy: -50.827 Base-Backbone interact. energy: -2.075 local terms energy: -69.806578 where: bonds (distance) C4'-P energy: -16.383 bonds (distance) P-C4' energy: -13.535 flat angles C4'-P-C4' energy: -17.473 flat angles P-C4'-P energy: -6.493 tors. eta vs tors. theta energy: -15.922 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -199.708096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.708096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.762702 (E_RNA) where: Base-Base interactions energy: -130.154 where: short stacking energy: -56.375 Base-Backbone interact. energy: -0.206 local terms energy: -70.402401 where: bonds (distance) C4'-P energy: -17.269 bonds (distance) P-C4' energy: -15.033 flat angles C4'-P-C4' energy: -16.913 flat angles P-C4'-P energy: -6.930 tors. eta vs tors. theta energy: -14.258 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -139.269441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.269441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.260593 (E_RNA) where: Base-Base interactions energy: -75.746 where: short stacking energy: -34.653 Base-Backbone interact. energy: -1.234 local terms energy: -63.280654 where: bonds (distance) C4'-P energy: -17.247 bonds (distance) P-C4' energy: -16.640 flat angles C4'-P-C4' energy: -13.531 flat angles P-C4'-P energy: -7.182 tors. eta vs tors. theta energy: -8.680 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -155.928860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.928860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.943630 (E_RNA) where: Base-Base interactions energy: -90.435 where: short stacking energy: -47.766 Base-Backbone interact. energy: -0.127 local terms energy: -65.382082 where: bonds (distance) C4'-P energy: -13.029 bonds (distance) P-C4' energy: -15.779 flat angles C4'-P-C4' energy: -15.196 flat angles P-C4'-P energy: -12.573 tors. eta vs tors. theta energy: -8.805 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -146.791702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.791702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.829600 (E_RNA) where: Base-Base interactions energy: -83.316 where: short stacking energy: -46.094 Base-Backbone interact. energy: -0.054 local terms energy: -63.459894 where: bonds (distance) C4'-P energy: -11.775 bonds (distance) P-C4' energy: -16.190 flat angles C4'-P-C4' energy: -18.174 flat angles P-C4'-P energy: -10.067 tors. eta vs tors. theta energy: -7.254 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: 2 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -156.601327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.601327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.666396 (E_RNA) where: Base-Base interactions energy: -99.768 where: short stacking energy: -49.548 Base-Backbone interact. energy: -0.068 local terms energy: -56.830474 where: bonds (distance) C4'-P energy: -9.246 bonds (distance) P-C4' energy: -13.125 flat angles C4'-P-C4' energy: -13.062 flat angles P-C4'-P energy: -10.401 tors. eta vs tors. theta energy: -10.997 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: 10 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -129.779272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.779272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.204649 (E_RNA) where: Base-Base interactions energy: -74.974 where: short stacking energy: -36.334 Base-Backbone interact. energy: 0.458 local terms energy: -58.689103 where: bonds (distance) C4'-P energy: -10.802 bonds (distance) P-C4' energy: -18.442 flat angles C4'-P-C4' energy: -15.353 flat angles P-C4'-P energy: -8.457 tors. eta vs tors. theta energy: -5.635 Dist. restrs. and SS energy: 3.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -132.506130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.506130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.657877 (E_RNA) where: Base-Base interactions energy: -78.291 where: short stacking energy: -40.378 Base-Backbone interact. energy: -0.402 local terms energy: -53.965185 where: bonds (distance) C4'-P energy: -13.886 bonds (distance) P-C4' energy: -12.444 flat angles C4'-P-C4' energy: -12.313 flat angles P-C4'-P energy: -7.272 tors. eta vs tors. theta energy: -8.050 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -235.117866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.117866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.204903 (E_RNA) where: Base-Base interactions energy: -160.056 where: short stacking energy: -65.040 Base-Backbone interact. energy: -0.368 local terms energy: -76.781156 where: bonds (distance) C4'-P energy: -13.593 bonds (distance) P-C4' energy: -15.952 flat angles C4'-P-C4' energy: -16.885 flat angles P-C4'-P energy: -13.534 tors. eta vs tors. theta energy: -16.818 Dist. restrs. and SS energy: 2.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -226.142276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.142276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.332879 (E_RNA) where: Base-Base interactions energy: -154.810 where: short stacking energy: -64.016 Base-Backbone interact. energy: -0.752 local terms energy: -70.771396 where: bonds (distance) C4'-P energy: -13.572 bonds (distance) P-C4' energy: -15.298 flat angles C4'-P-C4' energy: -17.160 flat angles P-C4'-P energy: -5.037 tors. eta vs tors. theta energy: -19.705 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -219.189619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.189619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.123337 (E_RNA) where: Base-Base interactions energy: -149.344 where: short stacking energy: -57.191 Base-Backbone interact. energy: -2.066 local terms energy: -68.713397 where: bonds (distance) C4'-P energy: -14.784 bonds (distance) P-C4' energy: -14.414 flat angles C4'-P-C4' energy: -10.920 flat angles P-C4'-P energy: -9.502 tors. eta vs tors. theta energy: -19.093 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -197.001056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.001056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.011089 (E_RNA) where: Base-Base interactions energy: -131.802 where: short stacking energy: -48.481 Base-Backbone interact. energy: -0.675 local terms energy: -64.534696 where: bonds (distance) C4'-P energy: -13.388 bonds (distance) P-C4' energy: -12.573 flat angles C4'-P-C4' energy: -14.832 flat angles P-C4'-P energy: -9.969 tors. eta vs tors. theta energy: -13.772 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: 396 Temperature: 1.100000 Total energy: -151.366887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.366887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.289000 (E_RNA) where: Base-Base interactions energy: -89.126 where: short stacking energy: -38.594 Base-Backbone interact. energy: -1.381 local terms energy: -61.782087 where: bonds (distance) C4'-P energy: -16.076 bonds (distance) P-C4' energy: -15.942 flat angles C4'-P-C4' energy: -12.150 flat angles P-C4'-P energy: -10.248 tors. eta vs tors. theta energy: -7.365 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -155.415377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.415377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.529258 (E_RNA) where: Base-Base interactions energy: -94.868 where: short stacking energy: -50.394 Base-Backbone interact. energy: -0.091 local terms energy: -61.570686 where: bonds (distance) C4'-P energy: -11.071 bonds (distance) P-C4' energy: -13.432 flat angles C4'-P-C4' energy: -15.781 flat angles P-C4'-P energy: -13.678 tors. eta vs tors. theta energy: -7.609 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -127.951144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.951144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.959436 (E_RNA) where: Base-Base interactions energy: -74.595 where: short stacking energy: -37.976 Base-Backbone interact. energy: -0.016 local terms energy: -53.347654 where: bonds (distance) C4'-P energy: -12.772 bonds (distance) P-C4' energy: -14.156 flat angles C4'-P-C4' energy: -13.132 flat angles P-C4'-P energy: -5.244 tors. eta vs tors. theta energy: -8.044 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: 1 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -135.068625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.068625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.068625 (E_RNA) where: Base-Base interactions energy: -76.200 where: short stacking energy: -39.178 Base-Backbone interact. energy: -0.343 local terms energy: -58.525464 where: bonds (distance) C4'-P energy: -14.428 bonds (distance) P-C4' energy: -13.729 flat angles C4'-P-C4' energy: -16.004 flat angles P-C4'-P energy: -6.834 tors. eta vs tors. theta energy: -7.531 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: 9, replica: 8 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -112.072241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.072241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.241024 (E_RNA) where: Base-Base interactions energy: -53.192 where: short stacking energy: -26.352 Base-Backbone interact. energy: -0.115 local terms energy: -58.934156 where: bonds (distance) C4'-P energy: -13.510 bonds (distance) P-C4' energy: -18.196 flat angles C4'-P-C4' energy: -16.450 flat angles P-C4'-P energy: -5.664 tors. eta vs tors. theta energy: -5.114 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: 10 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -111.566092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.566092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.661196 (E_RNA) where: Base-Base interactions energy: -68.621 where: short stacking energy: -28.595 Base-Backbone interact. energy: -0.644 local terms energy: -42.395696 where: bonds (distance) C4'-P energy: -9.933 bonds (distance) P-C4' energy: -15.110 flat angles C4'-P-C4' energy: -15.455 flat angles P-C4'-P energy: -2.879 tors. eta vs tors. theta energy: 0.981 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: 5 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -229.212381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.212381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.640100 (E_RNA) where: Base-Base interactions energy: -152.351 where: short stacking energy: -66.766 Base-Backbone interact. energy: 1.030 local terms energy: -79.318716 where: bonds (distance) C4'-P energy: -17.153 bonds (distance) P-C4' energy: -18.042 flat angles C4'-P-C4' energy: -17.678 flat angles P-C4'-P energy: -12.131 tors. eta vs tors. theta energy: -14.315 Dist. restrs. and SS energy: 1.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -209.545201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.545201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.545201 (E_RNA) where: Base-Base interactions energy: -142.653 where: short stacking energy: -59.861 Base-Backbone interact. energy: -0.451 local terms energy: -66.440731 where: bonds (distance) C4'-P energy: -17.488 bonds (distance) P-C4' energy: -14.368 flat angles C4'-P-C4' energy: -13.008 flat angles P-C4'-P energy: -8.962 tors. eta vs tors. theta energy: -12.615 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: 3, replica: 3 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -222.202136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.202136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.660229 (E_RNA) where: Base-Base interactions energy: -159.078 where: short stacking energy: -61.384 Base-Backbone interact. energy: -0.157 local terms energy: -63.425344 where: bonds (distance) C4'-P energy: -12.052 bonds (distance) P-C4' energy: -10.404 flat angles C4'-P-C4' energy: -13.179 flat angles P-C4'-P energy: -11.215 tors. eta vs tors. theta energy: -16.576 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -163.544769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.544769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.936302 (E_RNA) where: Base-Base interactions energy: -93.899 where: short stacking energy: -51.214 Base-Backbone interact. energy: -0.346 local terms energy: -69.690779 where: bonds (distance) C4'-P energy: -16.479 bonds (distance) P-C4' energy: -15.684 flat angles C4'-P-C4' energy: -13.302 flat angles P-C4'-P energy: -8.680 tors. eta vs tors. theta energy: -15.545 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -190.580665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.580665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.582212 (E_RNA) where: Base-Base interactions energy: -126.285 where: short stacking energy: -45.743 Base-Backbone interact. energy: 0.533 local terms energy: -64.829797 where: bonds (distance) C4'-P energy: -14.818 bonds (distance) P-C4' energy: -13.918 flat angles C4'-P-C4' energy: -11.663 flat angles P-C4'-P energy: -9.786 tors. eta vs tors. theta energy: -14.646 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -149.456659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.456659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.456659 (E_RNA) where: Base-Base interactions energy: -90.189 where: short stacking energy: -49.797 Base-Backbone interact. energy: -0.040 local terms energy: -59.227292 where: bonds (distance) C4'-P energy: -13.042 bonds (distance) P-C4' energy: -14.037 flat angles C4'-P-C4' energy: -14.062 flat angles P-C4'-P energy: -4.787 tors. eta vs tors. theta energy: -13.299 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: 7, replica: 2 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -132.627805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.627805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.627805 (E_RNA) where: Base-Base interactions energy: -77.788 where: short stacking energy: -36.383 Base-Backbone interact. energy: -0.123 local terms energy: -54.717624 where: bonds (distance) C4'-P energy: -14.540 bonds (distance) P-C4' energy: -15.203 flat angles C4'-P-C4' energy: -15.326 flat angles P-C4'-P energy: -5.486 tors. eta vs tors. theta energy: -4.163 Dist. restrs. and SS energy: 0.000 (S_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: 397 Temperature: 1.250000 Total energy: -139.514222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.514222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.514222 (E_RNA) where: Base-Base interactions energy: -81.660 where: short stacking energy: -42.604 Base-Backbone interact. energy: -0.943 local terms energy: -56.910803 where: bonds (distance) C4'-P energy: -12.242 bonds (distance) P-C4' energy: -10.098 flat angles C4'-P-C4' energy: -16.580 flat angles P-C4'-P energy: -12.554 tors. eta vs tors. theta energy: -5.437 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: 9, replica: 8 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -128.126880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.126880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.685139 (E_RNA) where: Base-Base interactions energy: -77.409 where: short stacking energy: -36.820 Base-Backbone interact. energy: -0.086 local terms energy: -51.190510 where: bonds (distance) C4'-P energy: -10.397 bonds (distance) P-C4' energy: -13.619 flat angles C4'-P-C4' energy: -11.687 flat angles P-C4'-P energy: -7.890 tors. eta vs tors. theta energy: -7.598 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -138.695195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.695195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.708579 (E_RNA) where: Base-Base interactions energy: -90.841 where: short stacking energy: -37.544 Base-Backbone interact. energy: 2.969 local terms energy: -50.836065 where: bonds (distance) C4'-P energy: -11.833 bonds (distance) P-C4' energy: -14.636 flat angles C4'-P-C4' energy: -13.938 flat angles P-C4'-P energy: -4.840 tors. eta vs tors. theta energy: -5.588 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: 5 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -225.763833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.763833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.438632 (E_RNA) where: Base-Base interactions energy: -156.653 where: short stacking energy: -64.053 Base-Backbone interact. energy: 0.040 local terms energy: -70.824914 where: bonds (distance) C4'-P energy: -13.725 bonds (distance) P-C4' energy: -16.915 flat angles C4'-P-C4' energy: -17.266 flat angles P-C4'-P energy: -8.147 tors. eta vs tors. theta energy: -14.772 Dist. restrs. and SS energy: 1.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -223.565303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.565303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.585416 (E_RNA) where: Base-Base interactions energy: -146.412 where: short stacking energy: -60.708 Base-Backbone interact. energy: -0.680 local terms energy: -76.493727 where: bonds (distance) C4'-P energy: -16.267 bonds (distance) P-C4' energy: -13.890 flat angles C4'-P-C4' energy: -14.274 flat angles P-C4'-P energy: -12.215 tors. eta vs tors. theta energy: -19.848 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: 3 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -218.309947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.309947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.919586 (E_RNA) where: Base-Base interactions energy: -146.524 where: short stacking energy: -60.980 Base-Backbone interact. energy: -0.711 local terms energy: -71.684102 where: bonds (distance) C4'-P energy: -13.235 bonds (distance) P-C4' energy: -15.733 flat angles C4'-P-C4' energy: -14.562 flat angles P-C4'-P energy: -13.036 tors. eta vs tors. theta energy: -15.118 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: 4, replica: 6 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -157.440201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.440201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.567829 (E_RNA) where: Base-Base interactions energy: -94.650 where: short stacking energy: -41.769 Base-Backbone interact. energy: 1.492 local terms energy: -64.410344 where: bonds (distance) C4'-P energy: -18.308 bonds (distance) P-C4' energy: -16.738 flat angles C4'-P-C4' energy: -14.833 flat angles P-C4'-P energy: -7.316 tors. eta vs tors. theta energy: -7.215 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: 398 Temperature: 1.100000 Total energy: -197.412559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.412559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.412559 (E_RNA) where: Base-Base interactions energy: -130.078 where: short stacking energy: -54.123 Base-Backbone interact. energy: -0.588 local terms energy: -66.746085 where: bonds (distance) C4'-P energy: -11.288 bonds (distance) P-C4' energy: -17.153 flat angles C4'-P-C4' energy: -13.142 flat angles P-C4'-P energy: -9.318 tors. eta vs tors. theta energy: -15.845 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: 6, replica: 4 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -149.309936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.309936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.309936 (E_RNA) where: Base-Base interactions energy: -96.798 where: short stacking energy: -45.577 Base-Backbone interact. energy: 1.085 local terms energy: -53.597484 where: bonds (distance) C4'-P energy: -12.622 bonds (distance) P-C4' energy: -13.665 flat angles C4'-P-C4' energy: -13.480 flat angles P-C4'-P energy: -7.829 tors. eta vs tors. theta energy: -6.001 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: 2 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -144.906997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.906997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.915201 (E_RNA) where: Base-Base interactions energy: -80.876 where: short stacking energy: -45.346 Base-Backbone interact. energy: -0.027 local terms energy: -64.012157 where: bonds (distance) C4'-P energy: -15.740 bonds (distance) P-C4' energy: -17.528 flat angles C4'-P-C4' energy: -13.865 flat angles P-C4'-P energy: -9.176 tors. eta vs tors. theta energy: -7.704 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: 1 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -145.412904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.412904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.478840 (E_RNA) where: Base-Base interactions energy: -81.236 where: short stacking energy: -43.635 Base-Backbone interact. energy: -0.129 local terms energy: -65.113897 where: bonds (distance) C4'-P energy: -12.246 bonds (distance) P-C4' energy: -15.075 flat angles C4'-P-C4' energy: -14.224 flat angles P-C4'-P energy: -11.152 tors. eta vs tors. theta energy: -12.416 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -142.925105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.925105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.935255 (E_RNA) where: Base-Base interactions energy: -90.941 where: short stacking energy: -45.946 Base-Backbone interact. energy: 0.604 local terms energy: -52.598260 where: bonds (distance) C4'-P energy: -14.048 bonds (distance) P-C4' energy: -10.503 flat angles C4'-P-C4' energy: -11.998 flat angles P-C4'-P energy: -8.737 tors. eta vs tors. theta energy: -7.311 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -125.925576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.925576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.012301 (E_RNA) where: Base-Base interactions energy: -79.342 where: short stacking energy: -37.401 Base-Backbone interact. energy: -0.409 local terms energy: -46.261420 where: bonds (distance) C4'-P energy: -13.290 bonds (distance) P-C4' energy: -10.554 flat angles C4'-P-C4' energy: -8.361 flat angles P-C4'-P energy: -7.480 tors. eta vs tors. theta energy: -6.576 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -233.592353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.592353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.396369 (E_RNA) where: Base-Base interactions energy: -165.284 where: short stacking energy: -62.725 Base-Backbone interact. energy: 0.186 local terms energy: -69.298454 where: bonds (distance) C4'-P energy: -12.069 bonds (distance) P-C4' energy: -19.299 flat angles C4'-P-C4' energy: -15.205 flat angles P-C4'-P energy: -9.278 tors. eta vs tors. theta energy: -13.448 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -227.395129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.395129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.539231 (E_RNA) where: Base-Base interactions energy: -159.296 where: short stacking energy: -61.651 Base-Backbone interact. energy: -0.451 local terms energy: -67.792741 where: bonds (distance) C4'-P energy: -15.427 bonds (distance) P-C4' energy: -16.895 flat angles C4'-P-C4' energy: -8.317 flat angles P-C4'-P energy: -11.047 tors. eta vs tors. theta energy: -16.106 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -206.677526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.677526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.838871 (E_RNA) where: Base-Base interactions energy: -140.445 where: short stacking energy: -49.922 Base-Backbone interact. energy: -0.286 local terms energy: -66.107746 where: bonds (distance) C4'-P energy: -15.600 bonds (distance) P-C4' energy: -17.385 flat angles C4'-P-C4' energy: -12.492 flat angles P-C4'-P energy: -5.096 tors. eta vs tors. theta energy: -15.536 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: 4, replica: 7 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -194.004997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.004997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.225816 (E_RNA) where: Base-Base interactions energy: -124.451 where: short stacking energy: -46.833 Base-Backbone interact. energy: -1.728 local terms energy: -68.046591 where: bonds (distance) C4'-P energy: -16.201 bonds (distance) P-C4' energy: -15.395 flat angles C4'-P-C4' energy: -15.840 flat angles P-C4'-P energy: -8.251 tors. eta vs tors. theta energy: -12.360 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: 5, replica: 6 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -147.257204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.257204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.257204 (E_RNA) where: Base-Base interactions energy: -89.025 where: short stacking energy: -43.182 Base-Backbone interact. energy: -0.297 local terms energy: -57.935480 where: bonds (distance) C4'-P energy: -15.872 bonds (distance) P-C4' energy: -15.477 flat angles C4'-P-C4' energy: -16.039 flat angles P-C4'-P energy: -3.860 tors. eta vs tors. theta energy: -6.687 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: 6, replica: 2 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -156.248538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.248538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.257174 (E_RNA) where: Base-Base interactions energy: -88.718 where: short stacking energy: -50.275 Base-Backbone interact. energy: -0.004 local terms energy: -67.535074 where: bonds (distance) C4'-P energy: -12.512 bonds (distance) P-C4' energy: -15.846 flat angles C4'-P-C4' energy: -14.220 flat angles P-C4'-P energy: -10.458 tors. eta vs tors. theta energy: -14.499 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: 399 Temperature: 1.200000 Total energy: -156.472499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.472499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.518681 (E_RNA) where: Base-Base interactions energy: -92.408 where: short stacking energy: -51.209 Base-Backbone interact. energy: -0.012 local terms energy: -64.098313 where: bonds (distance) C4'-P energy: -13.262 bonds (distance) P-C4' energy: -11.033 flat angles C4'-P-C4' energy: -14.253 flat angles P-C4'-P energy: -9.887 tors. eta vs tors. theta energy: -15.664 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: 399 Temperature: 1.250000 Total energy: -144.564345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.564345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.664309 (E_RNA) where: Base-Base interactions energy: -82.877 where: short stacking energy: -40.230 Base-Backbone interact. energy: -0.187 local terms energy: -61.601055 where: bonds (distance) C4'-P energy: -14.959 bonds (distance) P-C4' energy: -15.830 flat angles C4'-P-C4' energy: -13.073 flat angles P-C4'-P energy: -10.076 tors. eta vs tors. theta energy: -7.663 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: 1 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -140.048001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.048001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.079063 (E_RNA) where: Base-Base interactions energy: -78.066 where: short stacking energy: -43.000 Base-Backbone interact. energy: -0.476 local terms energy: -61.536801 where: bonds (distance) C4'-P energy: -13.852 bonds (distance) P-C4' energy: -16.181 flat angles C4'-P-C4' energy: -12.397 flat angles P-C4'-P energy: -11.184 tors. eta vs tors. theta energy: -7.922 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -134.550239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.550239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.001303 (E_RNA) where: Base-Base interactions energy: -81.174 where: short stacking energy: -37.512 Base-Backbone interact. energy: -0.225 local terms energy: -54.602935 where: bonds (distance) C4'-P energy: -9.915 bonds (distance) P-C4' energy: -14.907 flat angles C4'-P-C4' energy: -17.676 flat angles P-C4'-P energy: -5.736 tors. eta vs tors. theta energy: -6.368 Dist. restrs. and SS energy: 1.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -226.218691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.218691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.854046 (E_RNA) where: Base-Base interactions energy: -154.691 where: short stacking energy: -60.236 Base-Backbone interact. energy: 0.134 local terms energy: -73.296778 where: bonds (distance) C4'-P energy: -14.416 bonds (distance) P-C4' energy: -16.258 flat angles C4'-P-C4' energy: -13.004 flat angles P-C4'-P energy: -12.732 tors. eta vs tors. theta energy: -16.887 Dist. restrs. and SS energy: 1.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -227.860670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.860670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.075413 (E_RNA) where: Base-Base interactions energy: -157.750 where: short stacking energy: -60.845 Base-Backbone interact. energy: -0.247 local terms energy: -71.077617 where: bonds (distance) C4'-P energy: -18.064 bonds (distance) P-C4' energy: -10.948 flat angles C4'-P-C4' energy: -14.772 flat angles P-C4'-P energy: -8.572 tors. eta vs tors. theta energy: -18.723 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -211.882663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.882663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.897982 (E_RNA) where: Base-Base interactions energy: -144.125 where: short stacking energy: -58.070 Base-Backbone interact. energy: -0.236 local terms energy: -67.537170 where: bonds (distance) C4'-P energy: -14.445 bonds (distance) P-C4' energy: -17.522 flat angles C4'-P-C4' energy: -12.162 flat angles P-C4'-P energy: -3.439 tors. eta vs tors. theta energy: -19.969 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: 400 Temperature: 1.050000 Total energy: -177.860365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.860365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.336168 (E_RNA) where: Base-Base interactions energy: -118.113 where: short stacking energy: -47.526 Base-Backbone interact. energy: -0.108 local terms energy: -60.115025 where: bonds (distance) C4'-P energy: -15.186 bonds (distance) P-C4' energy: -15.395 flat angles C4'-P-C4' energy: -11.442 flat angles P-C4'-P energy: -8.108 tors. eta vs tors. theta energy: -9.983 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -161.772281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.772281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.163196 (E_RNA) where: Base-Base interactions energy: -96.022 where: short stacking energy: -51.605 Base-Backbone interact. energy: -0.017 local terms energy: -66.123577 where: bonds (distance) C4'-P energy: -15.661 bonds (distance) P-C4' energy: -12.810 flat angles C4'-P-C4' energy: -13.946 flat angles P-C4'-P energy: -11.956 tors. eta vs tors. theta energy: -11.750 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: 6, replica: 6 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -152.034597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.034597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.261437 (E_RNA) where: Base-Base interactions energy: -89.002 where: short stacking energy: -41.182 Base-Backbone interact. energy: -1.206 local terms energy: -62.052834 where: bonds (distance) C4'-P energy: -16.353 bonds (distance) P-C4' energy: -13.826 flat angles C4'-P-C4' energy: -10.158 flat angles P-C4'-P energy: -9.884 tors. eta vs tors. theta energy: -11.831 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: 400 Temperature: 1.200000 Total energy: -164.974823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.974823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.074464 (E_RNA) where: Base-Base interactions energy: -98.349 where: short stacking energy: -48.496 Base-Backbone interact. energy: -0.495 local terms energy: -67.230378 where: bonds (distance) C4'-P energy: -9.547 bonds (distance) P-C4' energy: -15.910 flat angles C4'-P-C4' energy: -18.174 flat angles P-C4'-P energy: -8.382 tors. eta vs tors. theta energy: -15.218 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -139.848604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.848604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.872047 (E_RNA) where: Base-Base interactions energy: -74.695 where: short stacking energy: -39.379 Base-Backbone interact. energy: -0.098 local terms energy: -65.079161 where: bonds (distance) C4'-P energy: -16.814 bonds (distance) P-C4' energy: -16.847 flat angles C4'-P-C4' energy: -17.235 flat angles P-C4'-P energy: -8.805 tors. eta vs tors. theta energy: -5.378 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: 400 Temperature: 1.300000 Total energy: -139.159646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.159646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.159646 (E_RNA) where: Base-Base interactions energy: -89.760 where: short stacking energy: -45.133 Base-Backbone interact. energy: -0.040 local terms energy: -49.359425 where: bonds (distance) C4'-P energy: -12.217 bonds (distance) P-C4' energy: -11.264 flat angles C4'-P-C4' energy: -12.204 flat angles P-C4'-P energy: -5.260 tors. eta vs tors. theta energy: -8.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -109.835050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.835050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.923256 (E_RNA) where: Base-Base interactions energy: -66.025 where: short stacking energy: -32.320 Base-Backbone interact. energy: -0.062 local terms energy: -43.836202 where: bonds (distance) C4'-P energy: -9.708 bonds (distance) P-C4' energy: -11.497 flat angles C4'-P-C4' energy: -9.066 flat angles P-C4'-P energy: -8.854 tors. eta vs tors. theta energy: -4.712 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: 5 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -224.580042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.580042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.164325 (E_RNA) where: Base-Base interactions energy: -160.363 where: short stacking energy: -63.597 Base-Backbone interact. energy: -0.634 local terms energy: -65.168014 where: bonds (distance) C4'-P energy: -6.859 bonds (distance) P-C4' energy: -16.515 flat angles C4'-P-C4' energy: -15.608 flat angles P-C4'-P energy: -9.232 tors. eta vs tors. theta energy: -16.954 Dist. restrs. and SS energy: 1.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -222.867431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.867431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.669332 (E_RNA) where: Base-Base interactions energy: -155.950 where: short stacking energy: -66.047 Base-Backbone interact. energy: -0.271 local terms energy: -68.448510 where: bonds (distance) C4'-P energy: -13.480 bonds (distance) P-C4' energy: -13.281 flat angles C4'-P-C4' energy: -15.504 flat angles P-C4'-P energy: -8.677 tors. eta vs tors. theta energy: -17.506 Dist. restrs. and SS energy: 1.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -212.060914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.060914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.081101 (E_RNA) where: Base-Base interactions energy: -140.588 where: short stacking energy: -57.771 Base-Backbone interact. energy: -0.217 local terms energy: -71.275971 where: bonds (distance) C4'-P energy: -14.388 bonds (distance) P-C4' energy: -17.430 flat angles C4'-P-C4' energy: -13.300 flat angles P-C4'-P energy: -9.057 tors. eta vs tors. theta energy: -17.100 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: 2 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -162.582783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.582783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.589280 (E_RNA) where: Base-Base interactions energy: -96.108 where: short stacking energy: -46.620 Base-Backbone interact. energy: -0.063 local terms energy: -66.418505 where: bonds (distance) C4'-P energy: -12.981 bonds (distance) P-C4' energy: -15.825 flat angles C4'-P-C4' energy: -10.895 flat angles P-C4'-P energy: -12.387 tors. eta vs tors. theta energy: -14.330 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: 3 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -173.526184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.526184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.526184 (E_RNA) where: Base-Base interactions energy: -112.366 where: short stacking energy: -42.761 Base-Backbone interact. energy: -0.135 local terms energy: -61.024823 where: bonds (distance) C4'-P energy: -12.588 bonds (distance) P-C4' energy: -17.481 flat angles C4'-P-C4' energy: -13.957 flat angles P-C4'-P energy: -5.678 tors. eta vs tors. theta energy: -11.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -148.822039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.822039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.822039 (E_RNA) where: Base-Base interactions energy: -92.624 where: short stacking energy: -40.733 Base-Backbone interact. energy: -0.730 local terms energy: -55.468538 where: bonds (distance) C4'-P energy: -13.386 bonds (distance) P-C4' energy: -16.990 flat angles C4'-P-C4' energy: -14.805 flat angles P-C4'-P energy: -4.633 tors. eta vs tors. theta energy: -5.654 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: 7, replica: 4 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -168.088552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.088552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.124307 (E_RNA) where: Base-Base interactions energy: -107.995 where: short stacking energy: -54.046 Base-Backbone interact. energy: -0.035 local terms energy: -60.093790 where: bonds (distance) C4'-P energy: -12.830 bonds (distance) P-C4' energy: -12.803 flat angles C4'-P-C4' energy: -14.744 flat angles P-C4'-P energy: -4.865 tors. eta vs tors. theta energy: -14.852 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: 401 Temperature: 1.250000 Total energy: -156.916302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.916302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.932844 (E_RNA) where: Base-Base interactions energy: -91.857 where: short stacking energy: -48.484 Base-Backbone interact. energy: -0.008 local terms energy: -65.067528 where: bonds (distance) C4'-P energy: -13.555 bonds (distance) P-C4' energy: -15.674 flat angles C4'-P-C4' energy: -13.814 flat angles P-C4'-P energy: -5.816 tors. eta vs tors. theta energy: -16.209 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: 401 Temperature: 1.300000 Total energy: -141.728792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.728792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.732269 (E_RNA) where: Base-Base interactions energy: -78.933 where: short stacking energy: -37.531 Base-Backbone interact. energy: -0.110 local terms energy: -62.689279 where: bonds (distance) C4'-P energy: -15.041 bonds (distance) P-C4' energy: -16.164 flat angles C4'-P-C4' energy: -11.076 flat angles P-C4'-P energy: -13.788 tors. eta vs tors. theta energy: -6.619 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) ================================== temp. level: 10, replica: 1 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -128.792006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.792006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.028872 (E_RNA) where: Base-Base interactions energy: -76.342 where: short stacking energy: -39.945 Base-Backbone interact. energy: -0.078 local terms energy: -52.609043 where: bonds (distance) C4'-P energy: -14.226 bonds (distance) P-C4' energy: -15.722 flat angles C4'-P-C4' energy: -8.331 flat angles P-C4'-P energy: -9.794 tors. eta vs tors. theta energy: -4.537 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: 9 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -229.239149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.239149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.642285 (E_RNA) where: Base-Base interactions energy: -156.737 where: short stacking energy: -61.779 Base-Backbone interact. energy: -0.330 local terms energy: -73.575111 where: bonds (distance) C4'-P energy: -14.754 bonds (distance) P-C4' energy: -17.885 flat angles C4'-P-C4' energy: -15.658 flat angles P-C4'-P energy: -9.518 tors. eta vs tors. theta energy: -15.760 Dist. restrs. and SS energy: 1.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -214.123265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.123265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.057306 (E_RNA) where: Base-Base interactions energy: -146.864 where: short stacking energy: -56.791 Base-Backbone interact. energy: -0.469 local terms energy: -67.724345 where: bonds (distance) C4'-P energy: -15.931 bonds (distance) P-C4' energy: -15.430 flat angles C4'-P-C4' energy: -14.644 flat angles P-C4'-P energy: -7.417 tors. eta vs tors. theta energy: -14.302 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -203.118474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.118474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.222618 (E_RNA) where: Base-Base interactions energy: -138.049 where: short stacking energy: -47.469 Base-Backbone interact. energy: -0.755 local terms energy: -64.418539 where: bonds (distance) C4'-P energy: -9.588 bonds (distance) P-C4' energy: -17.509 flat angles C4'-P-C4' energy: -15.134 flat angles P-C4'-P energy: -8.595 tors. eta vs tors. theta energy: -13.592 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: 2 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -168.259002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.259002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.259002 (E_RNA) where: Base-Base interactions energy: -103.321 where: short stacking energy: -50.922 Base-Backbone interact. energy: -0.061 local terms energy: -64.876668 where: bonds (distance) C4'-P energy: -17.000 bonds (distance) P-C4' energy: -15.361 flat angles C4'-P-C4' energy: -14.807 flat angles P-C4'-P energy: -6.349 tors. eta vs tors. theta energy: -11.359 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: 5, replica: 3 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -183.873019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.873019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.917494 (E_RNA) where: Base-Base interactions energy: -123.486 where: short stacking energy: -45.261 Base-Backbone interact. energy: -0.195 local terms energy: -60.235985 where: bonds (distance) C4'-P energy: -13.883 bonds (distance) P-C4' energy: -17.685 flat angles C4'-P-C4' energy: -9.493 flat angles P-C4'-P energy: -6.593 tors. eta vs tors. theta energy: -12.582 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -138.634268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.634268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.642621 (E_RNA) where: Base-Base interactions energy: -77.449 where: short stacking energy: -40.744 Base-Backbone interact. energy: -0.171 local terms energy: -61.023135 where: bonds (distance) C4'-P energy: -12.906 bonds (distance) P-C4' energy: -18.436 flat angles C4'-P-C4' energy: -17.588 flat angles P-C4'-P energy: -4.884 tors. eta vs tors. theta energy: -7.210 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -155.684422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.684422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.778661 (E_RNA) where: Base-Base interactions energy: -103.652 where: short stacking energy: -39.122 Base-Backbone interact. energy: -0.035 local terms energy: -52.091771 where: bonds (distance) C4'-P energy: -14.333 bonds (distance) P-C4' energy: -15.024 flat angles C4'-P-C4' energy: -10.951 flat angles P-C4'-P energy: -2.388 tors. eta vs tors. theta energy: -9.395 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: 10 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -145.140901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.140901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.182067 (E_RNA) where: Base-Base interactions energy: -88.145 where: short stacking energy: -39.276 Base-Backbone interact. energy: -0.057 local terms energy: -56.980350 where: bonds (distance) C4'-P energy: -10.218 bonds (distance) P-C4' energy: -18.870 flat angles C4'-P-C4' energy: -13.890 flat angles P-C4'-P energy: -5.647 tors. eta vs tors. theta energy: -8.355 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: 1 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -114.428706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.428706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.462538 (E_RNA) where: Base-Base interactions energy: -71.838 where: short stacking energy: -32.169 Base-Backbone interact. energy: 1.778 local terms energy: -44.402839 where: bonds (distance) C4'-P energy: -13.845 bonds (distance) P-C4' energy: -13.878 flat angles C4'-P-C4' energy: -8.557 flat angles P-C4'-P energy: -4.867 tors. eta vs tors. theta energy: -3.257 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: 8 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -142.356437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.356437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.356437 (E_RNA) where: Base-Base interactions energy: -88.909 where: short stacking energy: -35.178 Base-Backbone interact. energy: 1.614 local terms energy: -55.061585 where: bonds (distance) C4'-P energy: -14.765 bonds (distance) P-C4' energy: -16.030 flat angles C4'-P-C4' energy: -7.734 flat angles P-C4'-P energy: -10.143 tors. eta vs tors. theta energy: -6.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -219.048153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.048153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.038581 (E_RNA) where: Base-Base interactions energy: -148.635 where: short stacking energy: -48.562 Base-Backbone interact. energy: -0.497 local terms energy: -70.906180 where: bonds (distance) C4'-P energy: -15.470 bonds (distance) P-C4' energy: -16.146 flat angles C4'-P-C4' energy: -16.808 flat angles P-C4'-P energy: -6.975 tors. eta vs tors. theta energy: -15.506 Dist. restrs. and SS energy: 0.990 (S_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: 403 Temperature: 0.950000 Total energy: -207.220575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.220575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.769962 (E_RNA) where: Base-Base interactions energy: -141.896 where: short stacking energy: -49.018 Base-Backbone interact. energy: -0.231 local terms energy: -65.642708 where: bonds (distance) C4'-P energy: -12.434 bonds (distance) P-C4' energy: -16.361 flat angles C4'-P-C4' energy: -12.029 flat angles P-C4'-P energy: -13.237 tors. eta vs tors. theta energy: -11.581 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -213.305232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.305232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.305232 (E_RNA) where: Base-Base interactions energy: -149.153 where: short stacking energy: -48.675 Base-Backbone interact. energy: -0.932 local terms energy: -63.219825 where: bonds (distance) C4'-P energy: -15.305 bonds (distance) P-C4' energy: -16.783 flat angles C4'-P-C4' energy: -12.843 flat angles P-C4'-P energy: -5.540 tors. eta vs tors. theta energy: -12.749 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: 4, replica: 3 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -189.621640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.621640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.621640 (E_RNA) where: Base-Base interactions energy: -124.908 where: short stacking energy: -52.819 Base-Backbone interact. energy: -0.177 local terms energy: -64.537043 where: bonds (distance) C4'-P energy: -14.818 bonds (distance) P-C4' energy: -16.744 flat angles C4'-P-C4' energy: -12.754 flat angles P-C4'-P energy: -7.823 tors. eta vs tors. theta energy: -12.398 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: 2 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -157.826389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.826389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.566434 (E_RNA) where: Base-Base interactions energy: -92.039 where: short stacking energy: -52.069 Base-Backbone interact. energy: 0.053 local terms energy: -67.580531 where: bonds (distance) C4'-P energy: -14.055 bonds (distance) P-C4' energy: -11.768 flat angles C4'-P-C4' energy: -14.915 flat angles P-C4'-P energy: -11.250 tors. eta vs tors. theta energy: -15.592 Dist. restrs. and SS energy: 1.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -155.238395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.238395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.239090 (E_RNA) where: Base-Base interactions energy: -89.867 where: short stacking energy: -36.525 Base-Backbone interact. energy: -0.102 local terms energy: -65.270540 where: bonds (distance) C4'-P energy: -15.443 bonds (distance) P-C4' energy: -16.597 flat angles C4'-P-C4' energy: -17.732 flat angles P-C4'-P energy: -10.921 tors. eta vs tors. theta energy: -4.578 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -147.369525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.369525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.431959 (E_RNA) where: Base-Base interactions energy: -82.615 where: short stacking energy: -44.364 Base-Backbone interact. energy: -0.013 local terms energy: -64.803539 where: bonds (distance) C4'-P energy: -15.736 bonds (distance) P-C4' energy: -14.333 flat angles C4'-P-C4' energy: -15.060 flat angles P-C4'-P energy: -9.916 tors. eta vs tors. theta energy: -9.758 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -140.990643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.990643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.990643 (E_RNA) where: Base-Base interactions energy: -80.093 where: short stacking energy: -36.718 Base-Backbone interact. energy: -2.045 local terms energy: -58.852148 where: bonds (distance) C4'-P energy: -13.522 bonds (distance) P-C4' energy: -12.523 flat angles C4'-P-C4' energy: -14.670 flat angles P-C4'-P energy: -9.972 tors. eta vs tors. theta energy: -8.166 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: 10 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -141.355849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.355849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.575730 (E_RNA) where: Base-Base interactions energy: -87.005 where: short stacking energy: -46.076 Base-Backbone interact. energy: -0.160 local terms energy: -54.410078 where: bonds (distance) C4'-P energy: -14.470 bonds (distance) P-C4' energy: -11.583 flat angles C4'-P-C4' energy: -11.362 flat angles P-C4'-P energy: -6.008 tors. eta vs tors. theta energy: -10.987 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: 10, replica: 8 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -135.363772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.363772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.363772 (E_RNA) where: Base-Base interactions energy: -77.052 where: short stacking energy: -32.138 Base-Backbone interact. energy: -0.173 local terms energy: -58.138634 where: bonds (distance) C4'-P energy: -13.390 bonds (distance) P-C4' energy: -14.864 flat angles C4'-P-C4' energy: -12.461 flat angles P-C4'-P energy: -8.225 tors. eta vs tors. theta energy: -9.198 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: 1, replica: 9 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -218.709634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.709634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.736131 (E_RNA) where: Base-Base interactions energy: -145.588 where: short stacking energy: -55.801 Base-Backbone interact. energy: -0.328 local terms energy: -72.819753 where: bonds (distance) C4'-P energy: -16.309 bonds (distance) P-C4' energy: -13.969 flat angles C4'-P-C4' energy: -16.339 flat angles P-C4'-P energy: -9.746 tors. eta vs tors. theta energy: -16.456 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: 404 Temperature: 0.950000 Total energy: -210.546022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.546022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.546022 (E_RNA) where: Base-Base interactions energy: -142.318 where: short stacking energy: -57.706 Base-Backbone interact. energy: -0.287 local terms energy: -67.941511 where: bonds (distance) C4'-P energy: -12.843 bonds (distance) P-C4' energy: -14.708 flat angles C4'-P-C4' energy: -13.580 flat angles P-C4'-P energy: -10.634 tors. eta vs tors. theta energy: -16.176 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: 3, replica: 3 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -201.912827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.912827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.912827 (E_RNA) where: Base-Base interactions energy: -133.020 where: short stacking energy: -50.348 Base-Backbone interact. energy: -0.315 local terms energy: -68.577325 where: bonds (distance) C4'-P energy: -15.786 bonds (distance) P-C4' energy: -16.435 flat angles C4'-P-C4' energy: -13.421 flat angles P-C4'-P energy: -11.108 tors. eta vs tors. theta energy: -11.828 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: 4, replica: 7 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -198.088132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.088132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.088132 (E_RNA) where: Base-Base interactions energy: -122.361 where: short stacking energy: -52.019 Base-Backbone interact. energy: -0.992 local terms energy: -74.734561 where: bonds (distance) C4'-P energy: -15.699 bonds (distance) P-C4' energy: -15.607 flat angles C4'-P-C4' energy: -18.749 flat angles P-C4'-P energy: -7.595 tors. eta vs tors. theta energy: -17.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -166.564160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.564160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.707749 (E_RNA) where: Base-Base interactions energy: -104.564 where: short stacking energy: -40.687 Base-Backbone interact. energy: -0.236 local terms energy: -61.908167 where: bonds (distance) C4'-P energy: -9.828 bonds (distance) P-C4' energy: -13.803 flat angles C4'-P-C4' energy: -15.581 flat angles P-C4'-P energy: -11.795 tors. eta vs tors. theta energy: -10.902 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: 6, replica: 4 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -166.675436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.675436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.675436 (E_RNA) where: Base-Base interactions energy: -108.521 where: short stacking energy: -38.407 Base-Backbone interact. energy: -0.395 local terms energy: -57.759056 where: bonds (distance) C4'-P energy: -14.325 bonds (distance) P-C4' energy: -14.236 flat angles C4'-P-C4' energy: -12.369 flat angles P-C4'-P energy: -7.626 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: 1 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -151.415566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.415566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.415566 (E_RNA) where: Base-Base interactions energy: -89.791 where: short stacking energy: -45.805 Base-Backbone interact. energy: -1.055 local terms energy: -60.569034 where: bonds (distance) C4'-P energy: -11.907 bonds (distance) P-C4' energy: -16.794 flat angles C4'-P-C4' energy: -14.139 flat angles P-C4'-P energy: -9.692 tors. eta vs tors. theta energy: -8.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -131.824524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.824524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.834465 (E_RNA) where: Base-Base interactions energy: -79.213 where: short stacking energy: -41.075 Base-Backbone interact. energy: -0.309 local terms energy: -52.312531 where: bonds (distance) C4'-P energy: -11.907 bonds (distance) P-C4' energy: -14.162 flat angles C4'-P-C4' energy: -11.503 flat angles P-C4'-P energy: -11.410 tors. eta vs tors. theta energy: -3.331 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: 9, replica: 8 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -135.351230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.351230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.351230 (E_RNA) where: Base-Base interactions energy: -79.868 where: short stacking energy: -42.153 Base-Backbone interact. energy: -1.288 local terms energy: -54.195300 where: bonds (distance) C4'-P energy: -11.791 bonds (distance) P-C4' energy: -9.612 flat angles C4'-P-C4' energy: -12.439 flat angles P-C4'-P energy: -11.266 tors. eta vs tors. theta energy: -9.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -119.511155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.511155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.566805 (E_RNA) where: Base-Base interactions energy: -55.576 where: short stacking energy: -27.235 Base-Backbone interact. energy: -0.460 local terms energy: -63.531339 where: bonds (distance) C4'-P energy: -17.065 bonds (distance) P-C4' energy: -15.075 flat angles C4'-P-C4' energy: -16.754 flat angles P-C4'-P energy: -8.825 tors. eta vs tors. theta energy: -5.812 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -229.198521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.198521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.702753 (E_RNA) where: Base-Base interactions energy: -153.773 where: short stacking energy: -61.879 Base-Backbone interact. energy: -0.626 local terms energy: -76.303632 where: bonds (distance) C4'-P energy: -14.810 bonds (distance) P-C4' energy: -17.272 flat angles C4'-P-C4' energy: -15.470 flat angles P-C4'-P energy: -9.641 tors. eta vs tors. theta energy: -19.110 Dist. restrs. and SS energy: 1.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -209.242003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.242003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.245834 (E_RNA) where: Base-Base interactions energy: -141.236 where: short stacking energy: -59.481 Base-Backbone interact. energy: -0.505 local terms energy: -67.504891 where: bonds (distance) C4'-P energy: -17.429 bonds (distance) P-C4' energy: -15.843 flat angles C4'-P-C4' energy: -10.270 flat angles P-C4'-P energy: -9.024 tors. eta vs tors. theta energy: -14.938 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -199.878729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.878729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.052326 (E_RNA) where: Base-Base interactions energy: -131.603 where: short stacking energy: -53.523 Base-Backbone interact. energy: -0.619 local terms energy: -67.830399 where: bonds (distance) C4'-P energy: -10.293 bonds (distance) P-C4' energy: -14.916 flat angles C4'-P-C4' energy: -13.283 flat angles P-C4'-P energy: -13.091 tors. eta vs tors. theta energy: -16.247 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: 4, replica: 7 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -195.652348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.652348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.698779 (E_RNA) where: Base-Base interactions energy: -127.769 where: short stacking energy: -55.751 Base-Backbone interact. energy: -1.651 local terms energy: -66.278747 where: bonds (distance) C4'-P energy: -12.732 bonds (distance) P-C4' energy: -11.162 flat angles C4'-P-C4' energy: -15.774 flat angles P-C4'-P energy: -12.130 tors. eta vs tors. theta energy: -14.481 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: 405 Temperature: 1.100000 Total energy: -150.055643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.055643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.087804 (E_RNA) where: Base-Base interactions energy: -87.438 where: short stacking energy: -46.954 Base-Backbone interact. energy: -0.578 local terms energy: -62.071601 where: bonds (distance) C4'-P energy: -15.737 bonds (distance) P-C4' energy: -13.540 flat angles C4'-P-C4' energy: -14.363 flat angles P-C4'-P energy: -6.511 tors. eta vs tors. theta energy: -11.922 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -152.952135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.952135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.997746 (E_RNA) where: Base-Base interactions energy: -101.928 where: short stacking energy: -31.956 Base-Backbone interact. energy: -0.211 local terms energy: -50.858914 where: bonds (distance) C4'-P energy: -14.548 bonds (distance) P-C4' energy: -16.733 flat angles C4'-P-C4' energy: -4.105 flat angles P-C4'-P energy: -9.529 tors. eta vs tors. theta energy: -5.944 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: 4 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -159.894013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.894013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.609268 (E_RNA) where: Base-Base interactions energy: -100.964 where: short stacking energy: -50.076 Base-Backbone interact. energy: -0.242 local terms energy: -59.403025 where: bonds (distance) C4'-P energy: -14.010 bonds (distance) P-C4' energy: -15.029 flat angles C4'-P-C4' energy: -9.222 flat angles P-C4'-P energy: -8.050 tors. eta vs tors. theta energy: -13.092 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -139.466989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.466989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.728167 (E_RNA) where: Base-Base interactions energy: -83.820 where: short stacking energy: -34.258 Base-Backbone interact. energy: -1.153 local terms energy: -54.755745 where: bonds (distance) C4'-P energy: -12.570 bonds (distance) P-C4' energy: -14.593 flat angles C4'-P-C4' energy: -12.710 flat angles P-C4'-P energy: -7.725 tors. eta vs tors. theta energy: -7.158 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: 9, replica: 6 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -122.377268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.377268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.404370 (E_RNA) where: Base-Base interactions energy: -61.166 where: short stacking energy: -30.787 Base-Backbone interact. energy: -0.237 local terms energy: -61.001882 where: bonds (distance) C4'-P energy: -12.988 bonds (distance) P-C4' energy: -17.421 flat angles C4'-P-C4' energy: -15.252 flat angles P-C4'-P energy: -8.914 tors. eta vs tors. theta energy: -6.427 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: 405 Temperature: 1.350000 Total energy: -118.135066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.135066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.731651 (E_RNA) where: Base-Base interactions energy: -69.285 where: short stacking energy: -32.078 Base-Backbone interact. energy: 1.547 local terms energy: -50.994185 where: bonds (distance) C4'-P energy: -14.468 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -11.289 flat angles P-C4'-P energy: -6.818 tors. eta vs tors. theta energy: -3.006 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -237.644958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.644958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.983851 (E_RNA) where: Base-Base interactions energy: -176.731 where: short stacking energy: -67.592 Base-Backbone interact. energy: -0.550 local terms energy: -61.702609 where: bonds (distance) C4'-P energy: -11.530 bonds (distance) P-C4' energy: -15.719 flat angles C4'-P-C4' energy: -14.731 flat angles P-C4'-P energy: -7.230 tors. eta vs tors. theta energy: -12.493 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -206.436009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.436009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.436009 (E_RNA) where: Base-Base interactions energy: -135.865 where: short stacking energy: -56.481 Base-Backbone interact. energy: -0.406 local terms energy: -70.164993 where: bonds (distance) C4'-P energy: -12.184 bonds (distance) P-C4' energy: -17.012 flat angles C4'-P-C4' energy: -16.493 flat angles P-C4'-P energy: -8.490 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: 3, replica: 3 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -207.780285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.780285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.780285 (E_RNA) where: Base-Base interactions energy: -134.039 where: short stacking energy: -58.029 Base-Backbone interact. energy: -0.886 local terms energy: -72.855790 where: bonds (distance) C4'-P energy: -14.548 bonds (distance) P-C4' energy: -16.304 flat angles C4'-P-C4' energy: -16.454 flat angles P-C4'-P energy: -11.808 tors. eta vs tors. theta energy: -13.742 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: 4, replica: 7 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -168.884629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.884629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.887749 (E_RNA) where: Base-Base interactions energy: -103.270 where: short stacking energy: -41.296 Base-Backbone interact. energy: -0.527 local terms energy: -65.090412 where: bonds (distance) C4'-P energy: -16.863 bonds (distance) P-C4' energy: -15.494 flat angles C4'-P-C4' energy: -13.683 flat angles P-C4'-P energy: -8.041 tors. eta vs tors. theta energy: -11.009 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: 406 Temperature: 1.100000 Total energy: -168.356610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.356610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.395976 (E_RNA) where: Base-Base interactions energy: -112.007 where: short stacking energy: -46.716 Base-Backbone interact. energy: 2.536 local terms energy: -58.925229 where: bonds (distance) C4'-P energy: -8.480 bonds (distance) P-C4' energy: -18.649 flat angles C4'-P-C4' energy: -13.226 flat angles P-C4'-P energy: -10.233 tors. eta vs tors. theta energy: -8.337 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: 2 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -164.942717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.942717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.942717 (E_RNA) where: Base-Base interactions energy: -94.431 where: short stacking energy: -45.185 Base-Backbone interact. energy: -0.381 local terms energy: -70.131001 where: bonds (distance) C4'-P energy: -15.429 bonds (distance) P-C4' energy: -18.493 flat angles C4'-P-C4' energy: -13.255 flat angles P-C4'-P energy: -10.139 tors. eta vs tors. theta energy: -12.816 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: 7, replica: 8 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -140.890242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.890242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.890242 (E_RNA) where: Base-Base interactions energy: -79.151 where: short stacking energy: -38.544 Base-Backbone interact. energy: -1.719 local terms energy: -60.020013 where: bonds (distance) C4'-P energy: -16.246 bonds (distance) P-C4' energy: -12.243 flat angles C4'-P-C4' energy: -14.069 flat angles P-C4'-P energy: -8.282 tors. eta vs tors. theta energy: -9.180 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: 8, replica: 4 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -135.772380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.772380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.928552 (E_RNA) where: Base-Base interactions energy: -81.825 where: short stacking energy: -41.180 Base-Backbone interact. energy: 2.193 local terms energy: -56.296439 where: bonds (distance) C4'-P energy: -8.003 bonds (distance) P-C4' energy: -14.752 flat angles C4'-P-C4' energy: -17.214 flat angles P-C4'-P energy: -11.057 tors. eta vs tors. theta energy: -5.270 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: 10 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -124.238126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.238126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.332039 (E_RNA) where: Base-Base interactions energy: -77.538 where: short stacking energy: -31.145 Base-Backbone interact. energy: -0.236 local terms energy: -46.557656 where: bonds (distance) C4'-P energy: -6.748 bonds (distance) P-C4' energy: -16.144 flat angles C4'-P-C4' energy: -13.752 flat angles P-C4'-P energy: -6.860 tors. eta vs tors. theta energy: -3.053 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: 6 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -131.366858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.366858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.094138 (E_RNA) where: Base-Base interactions energy: -76.140 where: short stacking energy: -46.346 Base-Backbone interact. energy: -0.127 local terms energy: -55.827611 where: bonds (distance) C4'-P energy: -10.923 bonds (distance) P-C4' energy: -14.987 flat angles C4'-P-C4' energy: -8.795 flat angles P-C4'-P energy: -8.823 tors. eta vs tors. theta energy: -12.300 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -227.024426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.024426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.611636 (E_RNA) where: Base-Base interactions energy: -165.396 where: short stacking energy: -52.182 Base-Backbone interact. energy: -0.375 local terms energy: -62.841219 where: bonds (distance) C4'-P energy: -13.236 bonds (distance) P-C4' energy: -14.413 flat angles C4'-P-C4' energy: -18.169 flat angles P-C4'-P energy: -6.542 tors. eta vs tors. theta energy: -10.481 Dist. restrs. and SS energy: 1.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -212.345253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.345253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.422911 (E_RNA) where: Base-Base interactions energy: -154.438 where: short stacking energy: -62.569 Base-Backbone interact. energy: -0.656 local terms energy: -57.329035 where: bonds (distance) C4'-P energy: -10.175 bonds (distance) P-C4' energy: -12.899 flat angles C4'-P-C4' energy: -11.721 flat angles P-C4'-P energy: -7.538 tors. eta vs tors. theta energy: -14.996 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: 5 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -209.288308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.288308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.060731 (E_RNA) where: Base-Base interactions energy: -144.698 where: short stacking energy: -55.055 Base-Backbone interact. energy: -0.126 local terms energy: -65.236767 where: bonds (distance) C4'-P energy: -16.432 bonds (distance) P-C4' energy: -16.966 flat angles C4'-P-C4' energy: -12.568 flat angles P-C4'-P energy: -5.595 tors. eta vs tors. theta energy: -13.675 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -189.501067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.501067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.501067 (E_RNA) where: Base-Base interactions energy: -122.543 where: short stacking energy: -45.042 Base-Backbone interact. energy: -0.187 local terms energy: -66.771412 where: bonds (distance) C4'-P energy: -17.128 bonds (distance) P-C4' energy: -13.828 flat angles C4'-P-C4' energy: -14.973 flat angles P-C4'-P energy: -12.783 tors. eta vs tors. theta energy: -8.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -176.757307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.757307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.757307 (E_RNA) where: Base-Base interactions energy: -111.958 where: short stacking energy: -50.700 Base-Backbone interact. energy: 0.060 local terms energy: -64.859391 where: bonds (distance) C4'-P energy: -16.068 bonds (distance) P-C4' energy: -15.918 flat angles C4'-P-C4' energy: -15.136 flat angles P-C4'-P energy: -3.680 tors. eta vs tors. theta energy: -14.057 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: 6, replica: 2 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -163.273861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.273861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.273861 (E_RNA) where: Base-Base interactions energy: -99.855 where: short stacking energy: -42.235 Base-Backbone interact. energy: -0.175 local terms energy: -63.243442 where: bonds (distance) C4'-P energy: -16.592 bonds (distance) P-C4' energy: -17.378 flat angles C4'-P-C4' energy: -12.975 flat angles P-C4'-P energy: -8.636 tors. eta vs tors. theta energy: -7.662 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: 7, replica: 8 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -142.005157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.005157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.055533 (E_RNA) where: Base-Base interactions energy: -84.743 where: short stacking energy: -42.942 Base-Backbone interact. energy: -0.154 local terms energy: -57.158822 where: bonds (distance) C4'-P energy: -11.641 bonds (distance) P-C4' energy: -13.451 flat angles C4'-P-C4' energy: -13.202 flat angles P-C4'-P energy: -9.209 tors. eta vs tors. theta energy: -9.656 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: 407 Temperature: 1.250000 Total energy: -144.878273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.878273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.900375 (E_RNA) where: Base-Base interactions energy: -81.652 where: short stacking energy: -42.594 Base-Backbone interact. energy: -1.106 local terms energy: -62.142873 where: bonds (distance) C4'-P energy: -14.055 bonds (distance) P-C4' energy: -14.465 flat angles C4'-P-C4' energy: -15.267 flat angles P-C4'-P energy: -10.467 tors. eta vs tors. theta energy: -7.889 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: 407 Temperature: 1.300000 Total energy: -133.163708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.163708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.163708 (E_RNA) where: Base-Base interactions energy: -76.764 where: short stacking energy: -38.427 Base-Backbone interact. energy: -0.061 local terms energy: -56.338256 where: bonds (distance) C4'-P energy: -13.848 bonds (distance) P-C4' energy: -15.616 flat angles C4'-P-C4' energy: -16.618 flat angles P-C4'-P energy: -3.094 tors. eta vs tors. theta energy: -7.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -112.387417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.387417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.387417 (E_RNA) where: Base-Base interactions energy: -66.841 where: short stacking energy: -25.115 Base-Backbone interact. energy: -0.157 local terms energy: -45.389490 where: bonds (distance) C4'-P energy: -12.995 bonds (distance) P-C4' energy: -12.327 flat angles C4'-P-C4' energy: -13.036 flat angles P-C4'-P energy: -3.897 tors. eta vs tors. theta energy: -3.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -232.110602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.110602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.163229 (E_RNA) where: Base-Base interactions energy: -162.650 where: short stacking energy: -63.196 Base-Backbone interact. energy: -0.214 local terms energy: -70.299810 where: bonds (distance) C4'-P energy: -15.091 bonds (distance) P-C4' energy: -14.288 flat angles C4'-P-C4' energy: -18.406 flat angles P-C4'-P energy: -4.869 tors. eta vs tors. theta energy: -17.646 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -225.046448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.046448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.070552 (E_RNA) where: Base-Base interactions energy: -160.811 where: short stacking energy: -64.002 Base-Backbone interact. energy: -0.350 local terms energy: -63.910001 where: bonds (distance) C4'-P energy: -13.401 bonds (distance) P-C4' energy: -14.658 flat angles C4'-P-C4' energy: -16.911 flat angles P-C4'-P energy: -7.767 tors. eta vs tors. theta energy: -11.172 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: 3, replica: 5 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -229.690867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.690867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.848029 (E_RNA) where: Base-Base interactions energy: -163.680 where: short stacking energy: -59.136 Base-Backbone interact. energy: 1.310 local terms energy: -68.478337 where: bonds (distance) C4'-P energy: -12.741 bonds (distance) P-C4' energy: -16.917 flat angles C4'-P-C4' energy: -15.399 flat angles P-C4'-P energy: -11.597 tors. eta vs tors. theta energy: -11.825 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -201.308656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.308656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.344998 (E_RNA) where: Base-Base interactions energy: -132.020 where: short stacking energy: -53.049 Base-Backbone interact. energy: -0.351 local terms energy: -68.974048 where: bonds (distance) C4'-P energy: -17.083 bonds (distance) P-C4' energy: -14.355 flat angles C4'-P-C4' energy: -15.052 flat angles P-C4'-P energy: -10.623 tors. eta vs tors. theta energy: -11.861 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: 408 Temperature: 1.100000 Total energy: -159.091814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.091814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.102430 (E_RNA) where: Base-Base interactions energy: -98.903 where: short stacking energy: -44.555 Base-Backbone interact. energy: -0.033 local terms energy: -60.166571 where: bonds (distance) C4'-P energy: -9.412 bonds (distance) P-C4' energy: -15.553 flat angles C4'-P-C4' energy: -14.524 flat angles P-C4'-P energy: -12.051 tors. eta vs tors. theta energy: -8.626 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: 7 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -154.518195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.518195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.583988 (E_RNA) where: Base-Base interactions energy: -92.899 where: short stacking energy: -44.606 Base-Backbone interact. energy: -0.090 local terms energy: -61.594239 where: bonds (distance) C4'-P energy: -11.116 bonds (distance) P-C4' energy: -18.358 flat angles C4'-P-C4' energy: -16.376 flat angles P-C4'-P energy: -5.185 tors. eta vs tors. theta energy: -10.559 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -144.580080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.580080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.615554 (E_RNA) where: Base-Base interactions energy: -90.070 where: short stacking energy: -38.850 Base-Backbone interact. energy: -0.217 local terms energy: -54.328767 where: bonds (distance) C4'-P energy: -12.533 bonds (distance) P-C4' energy: -12.012 flat angles C4'-P-C4' energy: -14.614 flat angles P-C4'-P energy: -3.015 tors. eta vs tors. theta energy: -12.156 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: 4 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -149.463268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.463268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.153781 (E_RNA) where: Base-Base interactions energy: -89.536 where: short stacking energy: -43.068 Base-Backbone interact. energy: -0.705 local terms energy: -61.912080 where: bonds (distance) C4'-P energy: -14.017 bonds (distance) P-C4' energy: -11.561 flat angles C4'-P-C4' energy: -13.422 flat angles P-C4'-P energy: -13.407 tors. eta vs tors. theta energy: -9.504 Dist. restrs. and SS energy: 2.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -114.920677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.920677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.970510 (E_RNA) where: Base-Base interactions energy: -62.036 where: short stacking energy: -30.734 Base-Backbone interact. energy: -0.241 local terms energy: -52.693545 where: bonds (distance) C4'-P energy: -17.003 bonds (distance) P-C4' energy: -12.643 flat angles C4'-P-C4' energy: -11.806 flat angles P-C4'-P energy: -4.719 tors. eta vs tors. theta energy: -6.523 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: 10 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -130.225720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.225720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.293609 (E_RNA) where: Base-Base interactions energy: -85.469 where: short stacking energy: -46.352 Base-Backbone interact. energy: 2.109 local terms energy: -47.933914 where: bonds (distance) C4'-P energy: -12.179 bonds (distance) P-C4' energy: -16.001 flat angles C4'-P-C4' energy: -9.924 flat angles P-C4'-P energy: -2.904 tors. eta vs tors. theta energy: -6.925 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -233.085607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.085607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.695337 (E_RNA) where: Base-Base interactions energy: -159.539 where: short stacking energy: -58.513 Base-Backbone interact. energy: -0.165 local terms energy: -74.990796 where: bonds (distance) C4'-P energy: -15.261 bonds (distance) P-C4' energy: -15.015 flat angles C4'-P-C4' energy: -15.622 flat angles P-C4'-P energy: -10.024 tors. eta vs tors. theta energy: -19.069 Dist. restrs. and SS energy: 1.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -234.032675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.032675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.099799 (E_RNA) where: Base-Base interactions energy: -154.333 where: short stacking energy: -63.080 Base-Backbone interact. energy: -0.252 local terms energy: -81.514689 where: bonds (distance) C4'-P energy: -17.613 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -16.713 flat angles P-C4'-P energy: -11.161 tors. eta vs tors. theta energy: -17.642 Dist. restrs. and SS energy: 2.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -206.828150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.828150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.133364 (E_RNA) where: Base-Base interactions energy: -147.632 where: short stacking energy: -54.124 Base-Backbone interact. energy: -0.127 local terms energy: -59.374518 where: bonds (distance) C4'-P energy: -12.035 bonds (distance) P-C4' energy: -17.953 flat angles C4'-P-C4' energy: -15.480 flat angles P-C4'-P energy: -4.775 tors. eta vs tors. theta energy: -9.130 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -188.484894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.484894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.556443 (E_RNA) where: Base-Base interactions energy: -122.804 where: short stacking energy: -52.252 Base-Backbone interact. energy: -0.101 local terms energy: -65.650805 where: bonds (distance) C4'-P energy: -16.541 bonds (distance) P-C4' energy: -17.510 flat angles C4'-P-C4' energy: -13.323 flat angles P-C4'-P energy: -8.940 tors. eta vs tors. theta energy: -9.338 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: 2 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -155.604969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.604969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.605328 (E_RNA) where: Base-Base interactions energy: -92.251 where: short stacking energy: -37.486 Base-Backbone interact. energy: -0.987 local terms energy: -62.367591 where: bonds (distance) C4'-P energy: -14.097 bonds (distance) P-C4' energy: -15.070 flat angles C4'-P-C4' energy: -13.077 flat angles P-C4'-P energy: -10.234 tors. eta vs tors. theta energy: -9.890 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: 6, replica: 7 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -144.931068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.931068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.184791 (E_RNA) where: Base-Base interactions energy: -91.524 where: short stacking energy: -45.689 Base-Backbone interact. energy: -0.237 local terms energy: -53.424003 where: bonds (distance) C4'-P energy: -11.710 bonds (distance) P-C4' energy: -11.738 flat angles C4'-P-C4' energy: -14.345 flat angles P-C4'-P energy: -6.730 tors. eta vs tors. theta energy: -8.902 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: 7, replica: 8 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -140.970857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.970857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.970857 (E_RNA) where: Base-Base interactions energy: -78.585 where: short stacking energy: -38.446 Base-Backbone interact. energy: -0.002 local terms energy: -62.383971 where: bonds (distance) C4'-P energy: -15.420 bonds (distance) P-C4' energy: -15.744 flat angles C4'-P-C4' energy: -16.937 flat angles P-C4'-P energy: -4.028 tors. eta vs tors. theta energy: -10.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -125.959940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.959940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.973751 (E_RNA) where: Base-Base interactions energy: -72.437 where: short stacking energy: -37.476 Base-Backbone interact. energy: -0.110 local terms energy: -53.426744 where: bonds (distance) C4'-P energy: -6.961 bonds (distance) P-C4' energy: -11.908 flat angles C4'-P-C4' energy: -10.951 flat angles P-C4'-P energy: -10.092 tors. eta vs tors. theta energy: -13.514 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: 4 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -147.096570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.096570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.117052 (E_RNA) where: Base-Base interactions energy: -91.877 where: short stacking energy: -50.309 Base-Backbone interact. energy: -0.012 local terms energy: -55.227735 where: bonds (distance) C4'-P energy: -12.607 bonds (distance) P-C4' energy: -17.260 flat angles C4'-P-C4' energy: -8.940 flat angles P-C4'-P energy: -6.260 tors. eta vs tors. theta energy: -10.161 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: 10 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -145.951687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.951687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.959583 (E_RNA) where: Base-Base interactions energy: -85.341 where: short stacking energy: -37.658 Base-Backbone interact. energy: -0.390 local terms energy: -61.228729 where: bonds (distance) C4'-P energy: -14.358 bonds (distance) P-C4' energy: -11.233 flat angles C4'-P-C4' energy: -13.973 flat angles P-C4'-P energy: -12.081 tors. eta vs tors. theta energy: -9.583 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -233.053878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.053878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.821375 (E_RNA) where: Base-Base interactions energy: -163.187 where: short stacking energy: -64.194 Base-Backbone interact. energy: 0.974 local terms energy: -72.609014 where: bonds (distance) C4'-P energy: -11.750 bonds (distance) P-C4' energy: -17.583 flat angles C4'-P-C4' energy: -14.627 flat angles P-C4'-P energy: -10.835 tors. eta vs tors. theta energy: -17.814 Dist. restrs. and SS energy: 1.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -227.363793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.363793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.695009 (E_RNA) where: Base-Base interactions energy: -160.741 where: short stacking energy: -68.460 Base-Backbone interact. energy: 1.596 local terms energy: -69.549878 where: bonds (distance) C4'-P energy: -13.165 bonds (distance) P-C4' energy: -12.702 flat angles C4'-P-C4' energy: -17.197 flat angles P-C4'-P energy: -9.474 tors. eta vs tors. theta energy: -17.012 Dist. restrs. and SS energy: 1.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -189.071721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.071721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.071721 (E_RNA) where: Base-Base interactions energy: -121.989 where: short stacking energy: -54.012 Base-Backbone interact. energy: -0.002 local terms energy: -67.080613 where: bonds (distance) C4'-P energy: -13.536 bonds (distance) P-C4' energy: -16.518 flat angles C4'-P-C4' energy: -13.031 flat angles P-C4'-P energy: -10.842 tors. eta vs tors. theta energy: -13.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -201.271289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.271289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.434908 (E_RNA) where: Base-Base interactions energy: -143.968 where: short stacking energy: -52.237 Base-Backbone interact. energy: -0.251 local terms energy: -57.215919 where: bonds (distance) C4'-P energy: -10.979 bonds (distance) P-C4' energy: -16.774 flat angles C4'-P-C4' energy: -8.125 flat angles P-C4'-P energy: -5.790 tors. eta vs tors. theta energy: -15.547 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: 5, replica: 2 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -178.078205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.078205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.085090 (E_RNA) where: Base-Base interactions energy: -110.726 where: short stacking energy: -43.509 Base-Backbone interact. energy: -0.139 local terms energy: -67.220433 where: bonds (distance) C4'-P energy: -17.315 bonds (distance) P-C4' energy: -13.803 flat angles C4'-P-C4' energy: -17.453 flat angles P-C4'-P energy: -7.096 tors. eta vs tors. theta energy: -11.554 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: 7 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -139.724496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.724496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.804037 (E_RNA) where: Base-Base interactions energy: -74.612 where: short stacking energy: -33.615 Base-Backbone interact. energy: -0.976 local terms energy: -64.216411 where: bonds (distance) C4'-P energy: -15.761 bonds (distance) P-C4' energy: -17.671 flat angles C4'-P-C4' energy: -13.657 flat angles P-C4'-P energy: -7.638 tors. eta vs tors. theta energy: -9.489 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: 8 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -144.496811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.496811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.811710 (E_RNA) where: Base-Base interactions energy: -85.804 where: short stacking energy: -43.783 Base-Backbone interact. energy: -0.234 local terms energy: -59.773276 where: bonds (distance) C4'-P energy: -12.724 bonds (distance) P-C4' energy: -12.877 flat angles C4'-P-C4' energy: -16.387 flat angles P-C4'-P energy: -9.518 tors. eta vs tors. theta energy: -8.267 Dist. restrs. and SS energy: 1.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -131.516630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.516630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.516630 (E_RNA) where: Base-Base interactions energy: -76.083 where: short stacking energy: -40.265 Base-Backbone interact. energy: -0.727 local terms energy: -54.707057 where: bonds (distance) C4'-P energy: -14.442 bonds (distance) P-C4' energy: -12.651 flat angles C4'-P-C4' energy: -11.987 flat angles P-C4'-P energy: -12.717 tors. eta vs tors. theta energy: -2.911 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: 9, replica: 10 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -145.487674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.487674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.552361 (E_RNA) where: Base-Base interactions energy: -79.803 where: short stacking energy: -36.379 Base-Backbone interact. energy: -0.205 local terms energy: -65.544141 where: bonds (distance) C4'-P energy: -16.444 bonds (distance) P-C4' energy: -14.905 flat angles C4'-P-C4' energy: -11.161 flat angles P-C4'-P energy: -11.815 tors. eta vs tors. theta energy: -11.219 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: 4 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -151.641984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.641984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.003535 (E_RNA) where: Base-Base interactions energy: -85.689 where: short stacking energy: -46.458 Base-Backbone interact. energy: -0.294 local terms energy: -66.020327 where: bonds (distance) C4'-P energy: -15.628 bonds (distance) P-C4' energy: -16.197 flat angles C4'-P-C4' energy: -16.404 flat angles P-C4'-P energy: -5.723 tors. eta vs tors. theta energy: -12.069 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: 5 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -225.826105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.826105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.709737 (E_RNA) where: Base-Base interactions energy: -152.781 where: short stacking energy: -59.456 Base-Backbone interact. energy: -0.277 local terms energy: -74.651895 where: bonds (distance) C4'-P energy: -19.454 bonds (distance) P-C4' energy: -17.643 flat angles C4'-P-C4' energy: -14.868 flat angles P-C4'-P energy: -9.217 tors. eta vs tors. theta energy: -13.471 Dist. restrs. and SS energy: 1.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -225.790095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.790095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.987485 (E_RNA) where: Base-Base interactions energy: -159.277 where: short stacking energy: -63.026 Base-Backbone interact. energy: 2.509 local terms energy: -71.220048 where: bonds (distance) C4'-P energy: -13.050 bonds (distance) P-C4' energy: -16.508 flat angles C4'-P-C4' energy: -18.620 flat angles P-C4'-P energy: -7.423 tors. eta vs tors. theta energy: -15.619 Dist. restrs. and SS energy: 2.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -182.614952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.614952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.791602 (E_RNA) where: Base-Base interactions energy: -125.708 where: short stacking energy: -44.999 Base-Backbone interact. energy: -0.305 local terms energy: -56.778727 where: bonds (distance) C4'-P energy: -10.438 bonds (distance) P-C4' energy: -14.092 flat angles C4'-P-C4' energy: -10.347 flat angles P-C4'-P energy: -8.117 tors. eta vs tors. theta energy: -13.784 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -189.813092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.813092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.813092 (E_RNA) where: Base-Base interactions energy: -131.704 where: short stacking energy: -52.197 Base-Backbone interact. energy: -0.092 local terms energy: -58.017320 where: bonds (distance) C4'-P energy: -13.464 bonds (distance) P-C4' energy: -15.014 flat angles C4'-P-C4' energy: -14.500 flat angles P-C4'-P energy: -5.205 tors. eta vs tors. theta energy: -9.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -170.593280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.593280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.593280 (E_RNA) where: Base-Base interactions energy: -101.259 where: short stacking energy: -60.551 Base-Backbone interact. energy: -0.054 local terms energy: -69.279939 where: bonds (distance) C4'-P energy: -13.795 bonds (distance) P-C4' energy: -15.342 flat angles C4'-P-C4' energy: -14.237 flat angles P-C4'-P energy: -6.897 tors. eta vs tors. theta energy: -19.008 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: 6, replica: 8 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -166.920883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.920883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.931727 (E_RNA) where: Base-Base interactions energy: -109.157 where: short stacking energy: -47.282 Base-Backbone interact. energy: 1.665 local terms energy: -59.440203 where: bonds (distance) C4'-P energy: -13.240 bonds (distance) P-C4' energy: -11.771 flat angles C4'-P-C4' energy: -13.135 flat angles P-C4'-P energy: -10.723 tors. eta vs tors. theta energy: -10.571 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -146.349795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.349795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.747475 (E_RNA) where: Base-Base interactions energy: -85.048 where: short stacking energy: -40.228 Base-Backbone interact. energy: -0.109 local terms energy: -61.590648 where: bonds (distance) C4'-P energy: -13.758 bonds (distance) P-C4' energy: -17.665 flat angles C4'-P-C4' energy: -15.355 flat angles P-C4'-P energy: -8.903 tors. eta vs tors. theta energy: -5.910 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -137.960265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.960265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.960265 (E_RNA) where: Base-Base interactions energy: -84.482 where: short stacking energy: -44.991 Base-Backbone interact. energy: -0.834 local terms energy: -52.644430 where: bonds (distance) C4'-P energy: -8.358 bonds (distance) P-C4' energy: -11.902 flat angles C4'-P-C4' energy: -11.240 flat angles P-C4'-P energy: -11.516 tors. eta vs tors. theta energy: -9.628 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: 9, replica: 10 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -140.185128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.185128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.202803 (E_RNA) where: Base-Base interactions energy: -86.486 where: short stacking energy: -43.550 Base-Backbone interact. energy: -0.112 local terms energy: -53.604544 where: bonds (distance) C4'-P energy: -14.951 bonds (distance) P-C4' energy: -12.725 flat angles C4'-P-C4' energy: -11.440 flat angles P-C4'-P energy: -4.671 tors. eta vs tors. theta energy: -9.818 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: 411 Temperature: 1.350000 Total energy: -144.210903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.210903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.975329 (E_RNA) where: Base-Base interactions energy: -84.234 where: short stacking energy: -43.371 Base-Backbone interact. energy: -0.137 local terms energy: -60.604294 where: bonds (distance) C4'-P energy: -14.393 bonds (distance) P-C4' energy: -17.707 flat angles C4'-P-C4' energy: -14.995 flat angles P-C4'-P energy: -5.450 tors. eta vs tors. theta energy: -8.060 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -231.922533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.922533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.001913 (E_RNA) where: Base-Base interactions energy: -152.241 where: short stacking energy: -57.002 Base-Backbone interact. energy: -0.935 local terms energy: -79.826252 where: bonds (distance) C4'-P energy: -13.769 bonds (distance) P-C4' energy: -18.770 flat angles C4'-P-C4' energy: -17.424 flat angles P-C4'-P energy: -11.252 tors. eta vs tors. theta energy: -18.611 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -225.944239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.944239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.370706 (E_RNA) where: Base-Base interactions energy: -155.563 where: short stacking energy: -61.554 Base-Backbone interact. energy: -0.341 local terms energy: -71.467175 where: bonds (distance) C4'-P energy: -14.110 bonds (distance) P-C4' energy: -18.137 flat angles C4'-P-C4' energy: -15.999 flat angles P-C4'-P energy: -8.731 tors. eta vs tors. theta energy: -14.491 Dist. restrs. and SS energy: 1.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -188.189577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.189577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.195901 (E_RNA) where: Base-Base interactions energy: -116.118 where: short stacking energy: -44.845 Base-Backbone interact. energy: -0.150 local terms energy: -71.928328 where: bonds (distance) C4'-P energy: -16.270 bonds (distance) P-C4' energy: -18.284 flat angles C4'-P-C4' energy: -17.955 flat angles P-C4'-P energy: -8.070 tors. eta vs tors. theta energy: -11.349 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: 1 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -176.522664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.522664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.684636 (E_RNA) where: Base-Base interactions energy: -104.045 where: short stacking energy: -55.149 Base-Backbone interact. energy: -0.121 local terms energy: -72.518860 where: bonds (distance) C4'-P energy: -15.641 bonds (distance) P-C4' energy: -14.739 flat angles C4'-P-C4' energy: -14.490 flat angles P-C4'-P energy: -12.295 tors. eta vs tors. theta energy: -15.353 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: 5, replica: 2 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -172.154422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.154422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.177575 (E_RNA) where: Base-Base interactions energy: -114.539 where: short stacking energy: -54.445 Base-Backbone interact. energy: -0.038 local terms energy: -57.601084 where: bonds (distance) C4'-P energy: -12.947 bonds (distance) P-C4' energy: -12.647 flat angles C4'-P-C4' energy: -10.145 flat angles P-C4'-P energy: -6.208 tors. eta vs tors. theta energy: -15.655 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -173.355443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.355443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.016330 (E_RNA) where: Base-Base interactions energy: -111.884 where: short stacking energy: -60.580 Base-Backbone interact. energy: -0.117 local terms energy: -62.015853 where: bonds (distance) C4'-P energy: -10.367 bonds (distance) P-C4' energy: -6.287 flat angles C4'-P-C4' energy: -15.524 flat angles P-C4'-P energy: -10.559 tors. eta vs tors. theta energy: -19.278 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -157.972215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.972215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.972215 (E_RNA) where: Base-Base interactions energy: -92.742 where: short stacking energy: -48.978 Base-Backbone interact. energy: -0.049 local terms energy: -65.180981 where: bonds (distance) C4'-P energy: -10.933 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -14.284 flat angles P-C4'-P energy: -12.601 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: 8, replica: 6 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -125.725873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.725873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.742578 (E_RNA) where: Base-Base interactions energy: -65.244 where: short stacking energy: -33.365 Base-Backbone interact. energy: -0.356 local terms energy: -60.142084 where: bonds (distance) C4'-P energy: -13.981 bonds (distance) P-C4' energy: -17.563 flat angles C4'-P-C4' energy: -14.277 flat angles P-C4'-P energy: -8.423 tors. eta vs tors. theta energy: -5.898 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -129.348099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.348099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.382965 (E_RNA) where: Base-Base interactions energy: -73.213 where: short stacking energy: -34.424 Base-Backbone interact. energy: 1.137 local terms energy: -57.306755 where: bonds (distance) C4'-P energy: -10.123 bonds (distance) P-C4' energy: -16.720 flat angles C4'-P-C4' energy: -14.978 flat angles P-C4'-P energy: -9.965 tors. eta vs tors. theta energy: -5.521 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: 10 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -154.312690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.312690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.312690 (E_RNA) where: Base-Base interactions energy: -90.625 where: short stacking energy: -46.460 Base-Backbone interact. energy: -0.208 local terms energy: -63.478857 where: bonds (distance) C4'-P energy: -14.034 bonds (distance) P-C4' energy: -13.266 flat angles C4'-P-C4' energy: -13.477 flat angles P-C4'-P energy: -11.405 tors. eta vs tors. theta energy: -11.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -228.716667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.716667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.074160 (E_RNA) where: Base-Base interactions energy: -153.671 where: short stacking energy: -67.956 Base-Backbone interact. energy: 0.111 local terms energy: -76.514088 where: bonds (distance) C4'-P energy: -17.752 bonds (distance) P-C4' energy: -16.668 flat angles C4'-P-C4' energy: -16.668 flat angles P-C4'-P energy: -8.323 tors. eta vs tors. theta energy: -17.103 Dist. restrs. and SS energy: 1.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -228.752568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.752568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.778911 (E_RNA) where: Base-Base interactions energy: -157.976 where: short stacking energy: -66.039 Base-Backbone interact. energy: 0.231 local terms energy: -73.033659 where: bonds (distance) C4'-P energy: -18.279 bonds (distance) P-C4' energy: -10.606 flat angles C4'-P-C4' energy: -15.685 flat angles P-C4'-P energy: -10.859 tors. eta vs tors. theta energy: -17.605 Dist. restrs. and SS energy: 2.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -184.270282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.270282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.270282 (E_RNA) where: Base-Base interactions energy: -113.633 where: short stacking energy: -58.759 Base-Backbone interact. energy: -0.423 local terms energy: -70.214409 where: bonds (distance) C4'-P energy: -15.366 bonds (distance) P-C4' energy: -14.610 flat angles C4'-P-C4' energy: -16.999 flat angles P-C4'-P energy: -11.264 tors. eta vs tors. theta energy: -11.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -168.468872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.468872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.488919 (E_RNA) where: Base-Base interactions energy: -96.435 where: short stacking energy: -45.646 Base-Backbone interact. energy: -0.138 local terms energy: -71.916032 where: bonds (distance) C4'-P energy: -17.174 bonds (distance) P-C4' energy: -18.165 flat angles C4'-P-C4' energy: -15.836 flat angles P-C4'-P energy: -10.369 tors. eta vs tors. theta energy: -10.372 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: 2 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -175.816575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.816575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.972114 (E_RNA) where: Base-Base interactions energy: -105.305 where: short stacking energy: -55.136 Base-Backbone interact. energy: -0.488 local terms energy: -70.179428 where: bonds (distance) C4'-P energy: -12.627 bonds (distance) P-C4' energy: -16.307 flat angles C4'-P-C4' energy: -15.623 flat angles P-C4'-P energy: -12.132 tors. eta vs tors. theta energy: -13.490 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: 7 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -158.954894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.954894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.954894 (E_RNA) where: Base-Base interactions energy: -94.954 where: short stacking energy: -43.683 Base-Backbone interact. energy: -0.743 local terms energy: -63.257211 where: bonds (distance) C4'-P energy: -14.453 bonds (distance) P-C4' energy: -17.074 flat angles C4'-P-C4' energy: -16.023 flat angles P-C4'-P energy: -9.808 tors. eta vs tors. theta energy: -5.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -180.674419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.674419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.758200 (E_RNA) where: Base-Base interactions energy: -111.917 where: short stacking energy: -50.666 Base-Backbone interact. energy: -0.133 local terms energy: -68.708875 where: bonds (distance) C4'-P energy: -13.528 bonds (distance) P-C4' energy: -15.559 flat angles C4'-P-C4' energy: -17.306 flat angles P-C4'-P energy: -6.612 tors. eta vs tors. theta energy: -15.703 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: 6 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -129.092465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.092465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.120077 (E_RNA) where: Base-Base interactions energy: -73.342 where: short stacking energy: -32.417 Base-Backbone interact. energy: -0.113 local terms energy: -55.665284 where: bonds (distance) C4'-P energy: -14.816 bonds (distance) P-C4' energy: -15.569 flat angles C4'-P-C4' energy: -12.508 flat angles P-C4'-P energy: -8.265 tors. eta vs tors. theta energy: -4.508 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: 4 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -129.864953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.864953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.864953 (E_RNA) where: Base-Base interactions energy: -72.546 where: short stacking energy: -40.164 Base-Backbone interact. energy: -0.444 local terms energy: -56.875812 where: bonds (distance) C4'-P energy: -11.319 bonds (distance) P-C4' energy: -16.788 flat angles C4'-P-C4' energy: -13.619 flat angles P-C4'-P energy: -8.862 tors. eta vs tors. theta energy: -6.287 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: 10, replica: 10 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -141.530512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.530512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.530512 (E_RNA) where: Base-Base interactions energy: -89.667 where: short stacking energy: -41.870 Base-Backbone interact. energy: -0.170 local terms energy: -51.692961 where: bonds (distance) C4'-P energy: -13.762 bonds (distance) P-C4' energy: -15.642 flat angles C4'-P-C4' energy: -8.294 flat angles P-C4'-P energy: -3.562 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: 1, replica: 9 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -237.848701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.848701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.959117 (E_RNA) where: Base-Base interactions energy: -166.009 where: short stacking energy: -70.551 Base-Backbone interact. energy: -0.196 local terms energy: -73.753660 where: bonds (distance) C4'-P energy: -13.297 bonds (distance) P-C4' energy: -16.109 flat angles C4'-P-C4' energy: -18.795 flat angles P-C4'-P energy: -8.377 tors. eta vs tors. theta energy: -17.176 Dist. restrs. and SS energy: 2.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -231.691992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.691992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.585634 (E_RNA) where: Base-Base interactions energy: -160.559 where: short stacking energy: -58.581 Base-Backbone interact. energy: 0.315 local terms energy: -73.341186 where: bonds (distance) C4'-P energy: -17.078 bonds (distance) P-C4' energy: -11.994 flat angles C4'-P-C4' energy: -17.144 flat angles P-C4'-P energy: -9.968 tors. eta vs tors. theta energy: -17.157 Dist. restrs. and SS energy: 1.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -179.207948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.207948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.234618 (E_RNA) where: Base-Base interactions energy: -110.188 where: short stacking energy: -61.621 Base-Backbone interact. energy: -0.006 local terms energy: -69.039737 where: bonds (distance) C4'-P energy: -15.561 bonds (distance) P-C4' energy: -15.362 flat angles C4'-P-C4' energy: -16.393 flat angles P-C4'-P energy: -7.852 tors. eta vs tors. theta energy: -13.870 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: 3 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -157.685515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.685515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.800177 (E_RNA) where: Base-Base interactions energy: -95.820 where: short stacking energy: -52.380 Base-Backbone interact. energy: -0.157 local terms energy: -62.823673 where: bonds (distance) C4'-P energy: -13.995 bonds (distance) P-C4' energy: -12.735 flat angles C4'-P-C4' energy: -14.876 flat angles P-C4'-P energy: -11.157 tors. eta vs tors. theta energy: -10.060 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -169.063251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.063251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.118328 (E_RNA) where: Base-Base interactions energy: -106.969 where: short stacking energy: -41.919 Base-Backbone interact. energy: -1.063 local terms energy: -61.086287 where: bonds (distance) C4'-P energy: -14.110 bonds (distance) P-C4' energy: -16.308 flat angles C4'-P-C4' energy: -14.060 flat angles P-C4'-P energy: -6.948 tors. eta vs tors. theta energy: -9.661 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -145.685917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.685917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.741201 (E_RNA) where: Base-Base interactions energy: -88.393 where: short stacking energy: -42.472 Base-Backbone interact. energy: -0.169 local terms energy: -57.179712 where: bonds (distance) C4'-P energy: -10.501 bonds (distance) P-C4' energy: -14.676 flat angles C4'-P-C4' energy: -11.204 flat angles P-C4'-P energy: -13.234 tors. eta vs tors. theta energy: -7.565 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: 8 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -159.547121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.547121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.572512 (E_RNA) where: Base-Base interactions energy: -97.755 where: short stacking energy: -51.846 Base-Backbone interact. energy: -0.623 local terms energy: -61.194824 where: bonds (distance) C4'-P energy: -15.099 bonds (distance) P-C4' energy: -15.427 flat angles C4'-P-C4' energy: -13.897 flat angles P-C4'-P energy: -4.400 tors. eta vs tors. theta energy: -12.372 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -132.361804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.361804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.439595 (E_RNA) where: Base-Base interactions energy: -86.741 where: short stacking energy: -41.105 Base-Backbone interact. energy: -1.109 local terms energy: -44.590104 where: bonds (distance) C4'-P energy: -11.256 bonds (distance) P-C4' energy: -15.542 flat angles C4'-P-C4' energy: -12.458 flat angles P-C4'-P energy: 0.395 tors. eta vs tors. theta energy: -5.730 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: 10 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -132.709439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.709439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.717202 (E_RNA) where: Base-Base interactions energy: -71.607 where: short stacking energy: -41.294 Base-Backbone interact. energy: -0.026 local terms energy: -61.084332 where: bonds (distance) C4'-P energy: -17.670 bonds (distance) P-C4' energy: -14.775 flat angles C4'-P-C4' energy: -9.397 flat angles P-C4'-P energy: -5.543 tors. eta vs tors. theta energy: -13.700 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -130.066321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.066321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.066424 (E_RNA) where: Base-Base interactions energy: -76.648 where: short stacking energy: -34.079 Base-Backbone interact. energy: -0.202 local terms energy: -53.216293 where: bonds (distance) C4'-P energy: -14.317 bonds (distance) P-C4' energy: -13.855 flat angles C4'-P-C4' energy: -12.099 flat angles P-C4'-P energy: -7.148 tors. eta vs tors. theta energy: -5.797 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: 415 Temperature: 0.900000 Total energy: -239.122143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.122143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.269227 (E_RNA) where: Base-Base interactions energy: -168.952 where: short stacking energy: -67.031 Base-Backbone interact. energy: -0.322 local terms energy: -71.995620 where: bonds (distance) C4'-P energy: -14.848 bonds (distance) P-C4' energy: -16.623 flat angles C4'-P-C4' energy: -16.657 flat angles P-C4'-P energy: -6.234 tors. eta vs tors. theta energy: -17.634 Dist. restrs. and SS energy: 2.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -229.632364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.632364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.262108 (E_RNA) where: Base-Base interactions energy: -153.765 where: short stacking energy: -65.893 Base-Backbone interact. energy: -0.416 local terms energy: -77.080515 where: bonds (distance) C4'-P energy: -18.708 bonds (distance) P-C4' energy: -12.996 flat angles C4'-P-C4' energy: -17.888 flat angles P-C4'-P energy: -11.067 tors. eta vs tors. theta energy: -16.422 Dist. restrs. and SS energy: 1.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -173.967769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.967769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.967769 (E_RNA) where: Base-Base interactions energy: -104.084 where: short stacking energy: -64.542 Base-Backbone interact. energy: -0.988 local terms energy: -68.895145 where: bonds (distance) C4'-P energy: -11.443 bonds (distance) P-C4' energy: -15.899 flat angles C4'-P-C4' energy: -16.563 flat angles P-C4'-P energy: -7.695 tors. eta vs tors. theta energy: -17.295 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: 4, replica: 2 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -173.212465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.212465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.212465 (E_RNA) where: Base-Base interactions energy: -101.449 where: short stacking energy: -48.123 Base-Backbone interact. energy: -0.082 local terms energy: -71.682030 where: bonds (distance) C4'-P energy: -14.548 bonds (distance) P-C4' energy: -18.866 flat angles C4'-P-C4' energy: -16.725 flat angles P-C4'-P energy: -7.591 tors. eta vs tors. theta energy: -13.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -164.104473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.104473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.147058 (E_RNA) where: Base-Base interactions energy: -98.850 where: short stacking energy: -43.315 Base-Backbone interact. energy: 0.339 local terms energy: -65.636300 where: bonds (distance) C4'-P energy: -10.441 bonds (distance) P-C4' energy: -18.067 flat angles C4'-P-C4' energy: -14.736 flat angles P-C4'-P energy: -8.316 tors. eta vs tors. theta energy: -14.076 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: 415 Temperature: 1.150000 Total energy: -168.279396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.279396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.291269 (E_RNA) where: Base-Base interactions energy: -104.298 where: short stacking energy: -53.539 Base-Backbone interact. energy: -0.025 local terms energy: -63.968644 where: bonds (distance) C4'-P energy: -16.391 bonds (distance) P-C4' energy: -14.648 flat angles C4'-P-C4' energy: -7.749 flat angles P-C4'-P energy: -11.283 tors. eta vs tors. theta energy: -13.897 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: 7 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -139.169612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.169612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.187685 (E_RNA) where: Base-Base interactions energy: -97.166 where: short stacking energy: -42.075 Base-Backbone interact. energy: -0.095 local terms energy: -41.926740 where: bonds (distance) C4'-P energy: -8.147 bonds (distance) P-C4' energy: -5.500 flat angles C4'-P-C4' energy: -11.928 flat angles P-C4'-P energy: -7.028 tors. eta vs tors. theta energy: -9.324 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: 415 Temperature: 1.250000 Total energy: -132.971463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.971463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.971463 (E_RNA) where: Base-Base interactions energy: -77.616 where: short stacking energy: -42.038 Base-Backbone interact. energy: -0.009 local terms energy: -55.346270 where: bonds (distance) C4'-P energy: -11.079 bonds (distance) P-C4' energy: -16.824 flat angles C4'-P-C4' energy: -11.404 flat angles P-C4'-P energy: -8.928 tors. eta vs tors. theta energy: -7.112 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: 6 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -143.025533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.025533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.154048 (E_RNA) where: Base-Base interactions energy: -96.799 where: short stacking energy: -35.510 Base-Backbone interact. energy: 0.516 local terms energy: -46.870685 where: bonds (distance) C4'-P energy: -9.283 bonds (distance) P-C4' energy: -10.841 flat angles C4'-P-C4' energy: -12.478 flat angles P-C4'-P energy: -9.338 tors. eta vs tors. theta energy: -4.931 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: 4 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -128.747627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.747627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.969696 (E_RNA) where: Base-Base interactions energy: -77.900 where: short stacking energy: -33.732 Base-Backbone interact. energy: 0.533 local terms energy: -51.603328 where: bonds (distance) C4'-P energy: -7.613 bonds (distance) P-C4' energy: -15.215 flat angles C4'-P-C4' energy: -11.456 flat angles P-C4'-P energy: -7.119 tors. eta vs tors. theta energy: -10.201 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -225.667396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.667396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.521618 (E_RNA) where: Base-Base interactions energy: -149.497 where: short stacking energy: -67.394 Base-Backbone interact. energy: 0.219 local terms energy: -78.243471 where: bonds (distance) C4'-P energy: -14.901 bonds (distance) P-C4' energy: -17.750 flat angles C4'-P-C4' energy: -18.067 flat angles P-C4'-P energy: -10.251 tors. eta vs tors. theta energy: -17.275 Dist. restrs. and SS energy: 1.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -235.698420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.698420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.510848 (E_RNA) where: Base-Base interactions energy: -165.243 where: short stacking energy: -62.635 Base-Backbone interact. energy: 0.970 local terms energy: -73.237713 where: bonds (distance) C4'-P energy: -14.268 bonds (distance) P-C4' energy: -16.525 flat angles C4'-P-C4' energy: -14.976 flat angles P-C4'-P energy: -10.146 tors. eta vs tors. theta energy: -17.323 Dist. restrs. and SS energy: 1.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -182.118167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.118167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.136976 (E_RNA) where: Base-Base interactions energy: -112.689 where: short stacking energy: -44.315 Base-Backbone interact. energy: -0.189 local terms energy: -69.259882 where: bonds (distance) C4'-P energy: -16.444 bonds (distance) P-C4' energy: -15.924 flat angles C4'-P-C4' energy: -14.946 flat angles P-C4'-P energy: -13.665 tors. eta vs tors. theta energy: -8.280 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: 416 Temperature: 1.050000 Total energy: -156.981810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.981810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.016229 (E_RNA) where: Base-Base interactions energy: -96.556 where: short stacking energy: -42.986 Base-Backbone interact. energy: -0.036 local terms energy: -60.424564 where: bonds (distance) C4'-P energy: -16.320 bonds (distance) P-C4' energy: -14.783 flat angles C4'-P-C4' energy: -13.708 flat angles P-C4'-P energy: -10.502 tors. eta vs tors. theta energy: -5.112 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: 8 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -198.887451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.887451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.350039 (E_RNA) where: Base-Base interactions energy: -131.953 where: short stacking energy: -66.281 Base-Backbone interact. energy: -0.088 local terms energy: -68.308144 where: bonds (distance) C4'-P energy: -15.012 bonds (distance) P-C4' energy: -15.223 flat angles C4'-P-C4' energy: -15.732 flat angles P-C4'-P energy: -4.090 tors. eta vs tors. theta energy: -18.251 Dist. restrs. and SS energy: 1.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -163.788541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.788541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.029676 (E_RNA) where: Base-Base interactions energy: -97.536 where: short stacking energy: -39.509 Base-Backbone interact. energy: -0.702 local terms energy: -65.792182 where: bonds (distance) C4'-P energy: -14.424 bonds (distance) P-C4' energy: -13.815 flat angles C4'-P-C4' energy: -16.113 flat angles P-C4'-P energy: -13.667 tors. eta vs tors. theta energy: -7.774 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -139.647205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.647205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.647205 (E_RNA) where: Base-Base interactions energy: -78.281 where: short stacking energy: -36.076 Base-Backbone interact. energy: 0.681 local terms energy: -62.046776 where: bonds (distance) C4'-P energy: -11.117 bonds (distance) P-C4' energy: -12.033 flat angles C4'-P-C4' energy: -16.899 flat angles P-C4'-P energy: -13.408 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: 8, replica: 10 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -143.901875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.901875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.901875 (E_RNA) where: Base-Base interactions energy: -84.785 where: short stacking energy: -44.044 Base-Backbone interact. energy: -0.109 local terms energy: -59.007899 where: bonds (distance) C4'-P energy: -14.702 bonds (distance) P-C4' energy: -12.154 flat angles C4'-P-C4' energy: -14.341 flat angles P-C4'-P energy: -8.660 tors. eta vs tors. theta energy: -9.151 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: 9, replica: 6 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -121.305810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.305810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.332049 (E_RNA) where: Base-Base interactions energy: -68.441 where: short stacking energy: -28.766 Base-Backbone interact. energy: -0.726 local terms energy: -52.165043 where: bonds (distance) C4'-P energy: -13.036 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -13.610 flat angles P-C4'-P energy: -10.662 tors. eta vs tors. theta energy: 0.534 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: 4 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -123.088240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.088240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.088240 (E_RNA) where: Base-Base interactions energy: -74.368 where: short stacking energy: -32.687 Base-Backbone interact. energy: 1.575 local terms energy: -50.294895 where: bonds (distance) C4'-P energy: -13.132 bonds (distance) P-C4' energy: -12.874 flat angles C4'-P-C4' energy: -12.905 flat angles P-C4'-P energy: -10.138 tors. eta vs tors. theta energy: -1.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -238.071399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.071399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.061014 (E_RNA) where: Base-Base interactions energy: -164.585 where: short stacking energy: -59.952 Base-Backbone interact. energy: -0.274 local terms energy: -75.201543 where: bonds (distance) C4'-P energy: -15.754 bonds (distance) P-C4' energy: -16.379 flat angles C4'-P-C4' energy: -10.820 flat angles P-C4'-P energy: -13.179 tors. eta vs tors. theta energy: -19.070 Dist. restrs. and SS energy: 1.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -227.240351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.240351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.321794 (E_RNA) where: Base-Base interactions energy: -161.734 where: short stacking energy: -58.895 Base-Backbone interact. energy: -0.011 local terms energy: -67.577260 where: bonds (distance) C4'-P energy: -14.457 bonds (distance) P-C4' energy: -14.774 flat angles C4'-P-C4' energy: -11.828 flat angles P-C4'-P energy: -10.536 tors. eta vs tors. theta energy: -15.982 Dist. restrs. and SS energy: 2.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -178.156456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.156456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.156456 (E_RNA) where: Base-Base interactions energy: -113.854 where: short stacking energy: -50.175 Base-Backbone interact. energy: -0.247 local terms energy: -64.055476 where: bonds (distance) C4'-P energy: -11.651 bonds (distance) P-C4' energy: -17.581 flat angles C4'-P-C4' energy: -15.029 flat angles P-C4'-P energy: -6.963 tors. eta vs tors. theta energy: -12.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -183.829514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.829514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.160785 (E_RNA) where: Base-Base interactions energy: -113.289 where: short stacking energy: -51.552 Base-Backbone interact. energy: -0.083 local terms energy: -70.789380 where: bonds (distance) C4'-P energy: -14.305 bonds (distance) P-C4' energy: -18.877 flat angles C4'-P-C4' energy: -13.302 flat angles P-C4'-P energy: -9.766 tors. eta vs tors. theta energy: -14.540 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: 1 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -167.628863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.628863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.628863 (E_RNA) where: Base-Base interactions energy: -110.495 where: short stacking energy: -37.580 Base-Backbone interact. energy: -0.706 local terms energy: -56.427632 where: bonds (distance) C4'-P energy: -11.013 bonds (distance) P-C4' energy: -12.965 flat angles C4'-P-C4' energy: -13.670 flat angles P-C4'-P energy: -11.120 tors. eta vs tors. theta energy: -7.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -157.980519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.980519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.119227 (E_RNA) where: Base-Base interactions energy: -96.392 where: short stacking energy: -60.824 Base-Backbone interact. energy: -0.106 local terms energy: -61.621357 where: bonds (distance) C4'-P energy: -15.108 bonds (distance) P-C4' energy: -10.457 flat angles C4'-P-C4' energy: -15.199 flat angles P-C4'-P energy: -6.785 tors. eta vs tors. theta energy: -14.072 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -128.359463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.359463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.359463 (E_RNA) where: Base-Base interactions energy: -70.143 where: short stacking energy: -37.633 Base-Backbone interact. energy: -0.021 local terms energy: -58.195151 where: bonds (distance) C4'-P energy: -10.832 bonds (distance) P-C4' energy: -13.465 flat angles C4'-P-C4' energy: -15.425 flat angles P-C4'-P energy: -9.064 tors. eta vs tors. theta energy: -9.409 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: 8, replica: 6 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -120.300985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.300985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.311877 (E_RNA) where: Base-Base interactions energy: -66.689 where: short stacking energy: -27.099 Base-Backbone interact. energy: -0.902 local terms energy: -52.721302 where: bonds (distance) C4'-P energy: -8.532 bonds (distance) P-C4' energy: -13.831 flat angles C4'-P-C4' energy: -15.899 flat angles P-C4'-P energy: -14.224 tors. eta vs tors. theta energy: -0.235 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: 10 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -131.453715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.453715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.482806 (E_RNA) where: Base-Base interactions energy: -81.653 where: short stacking energy: -33.715 Base-Backbone interact. energy: -0.122 local terms energy: -49.706940 where: bonds (distance) C4'-P energy: -16.771 bonds (distance) P-C4' energy: -11.231 flat angles C4'-P-C4' energy: -12.506 flat angles P-C4'-P energy: -7.366 tors. eta vs tors. theta energy: -1.833 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: 4 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -118.844160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.844160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.844160 (E_RNA) where: Base-Base interactions energy: -67.718 where: short stacking energy: -23.177 Base-Backbone interact. energy: -0.238 local terms energy: -50.888117 where: bonds (distance) C4'-P energy: -12.194 bonds (distance) P-C4' energy: -14.063 flat angles C4'-P-C4' energy: -13.680 flat angles P-C4'-P energy: -9.997 tors. eta vs tors. theta energy: -0.954 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: 1, replica: 9 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -230.364941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.364941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.948076 (E_RNA) where: Base-Base interactions energy: -159.378 where: short stacking energy: -58.331 Base-Backbone interact. energy: -0.290 local terms energy: -72.279759 where: bonds (distance) C4'-P energy: -16.163 bonds (distance) P-C4' energy: -16.815 flat angles C4'-P-C4' energy: -16.830 flat angles P-C4'-P energy: -10.067 tors. eta vs tors. theta energy: -12.405 Dist. restrs. and SS energy: 1.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -231.986505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.986505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.547822 (E_RNA) where: Base-Base interactions energy: -158.762 where: short stacking energy: -68.593 Base-Backbone interact. energy: -0.330 local terms energy: -74.455963 where: bonds (distance) C4'-P energy: -15.196 bonds (distance) P-C4' energy: -19.081 flat angles C4'-P-C4' energy: -11.397 flat angles P-C4'-P energy: -9.713 tors. eta vs tors. theta energy: -19.068 Dist. restrs. and SS energy: 1.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -206.397949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.397949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.560312 (E_RNA) where: Base-Base interactions energy: -125.022 where: short stacking energy: -63.280 Base-Backbone interact. energy: -0.062 local terms energy: -81.476636 where: bonds (distance) C4'-P energy: -17.049 bonds (distance) P-C4' energy: -16.911 flat angles C4'-P-C4' energy: -17.649 flat angles P-C4'-P energy: -9.513 tors. eta vs tors. theta energy: -20.355 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: 4, replica: 2 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -175.631946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.631946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.631946 (E_RNA) where: Base-Base interactions energy: -108.792 where: short stacking energy: -50.574 Base-Backbone interact. energy: -0.490 local terms energy: -66.350667 where: bonds (distance) C4'-P energy: -15.546 bonds (distance) P-C4' energy: -15.634 flat angles C4'-P-C4' energy: -15.479 flat angles P-C4'-P energy: -10.733 tors. eta vs tors. theta energy: -8.959 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: 5, replica: 1 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -185.096958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.096958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.096958 (E_RNA) where: Base-Base interactions energy: -125.642 where: short stacking energy: -54.512 Base-Backbone interact. energy: -0.428 local terms energy: -59.026604 where: bonds (distance) C4'-P energy: -13.389 bonds (distance) P-C4' energy: -13.492 flat angles C4'-P-C4' energy: -10.548 flat angles P-C4'-P energy: -6.790 tors. eta vs tors. theta energy: -14.808 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: 3 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -163.853475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.853475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.906676 (E_RNA) where: Base-Base interactions energy: -91.605 where: short stacking energy: -45.354 Base-Backbone interact. energy: -0.195 local terms energy: -72.106573 where: bonds (distance) C4'-P energy: -16.249 bonds (distance) P-C4' energy: -18.845 flat angles C4'-P-C4' energy: -14.211 flat angles P-C4'-P energy: -11.173 tors. eta vs tors. theta energy: -11.628 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: 6 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -136.321171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.321171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.321171 (E_RNA) where: Base-Base interactions energy: -74.606 where: short stacking energy: -37.655 Base-Backbone interact. energy: 1.370 local terms energy: -63.084294 where: bonds (distance) C4'-P energy: -16.494 bonds (distance) P-C4' energy: -17.498 flat angles C4'-P-C4' energy: -15.098 flat angles P-C4'-P energy: -9.530 tors. eta vs tors. theta energy: -4.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -126.183815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.183815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.183815 (E_RNA) where: Base-Base interactions energy: -75.179 where: short stacking energy: -30.252 Base-Backbone interact. energy: -0.333 local terms energy: -50.671195 where: bonds (distance) C4'-P energy: -14.479 bonds (distance) P-C4' energy: -13.228 flat angles C4'-P-C4' energy: -13.242 flat angles P-C4'-P energy: -5.101 tors. eta vs tors. theta energy: -4.620 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: 9, replica: 4 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -125.823675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.823675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.823675 (E_RNA) where: Base-Base interactions energy: -75.520 where: short stacking energy: -37.943 Base-Backbone interact. energy: -0.444 local terms energy: -49.859517 where: bonds (distance) C4'-P energy: -15.447 bonds (distance) P-C4' energy: -12.687 flat angles C4'-P-C4' energy: -8.360 flat angles P-C4'-P energy: -9.113 tors. eta vs tors. theta energy: -4.252 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: 10, replica: 10 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -166.930322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.930322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.268707 (E_RNA) where: Base-Base interactions energy: -105.002 where: short stacking energy: -40.991 Base-Backbone interact. energy: -0.224 local terms energy: -62.042087 where: bonds (distance) C4'-P energy: -14.283 bonds (distance) P-C4' energy: -13.459 flat angles C4'-P-C4' energy: -11.261 flat angles P-C4'-P energy: -11.263 tors. eta vs tors. theta energy: -11.776 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -240.644849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.644849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.930141 (E_RNA) where: Base-Base interactions energy: -171.866 where: short stacking energy: -72.457 Base-Backbone interact. energy: -0.161 local terms energy: -69.904028 where: bonds (distance) C4'-P energy: -17.724 bonds (distance) P-C4' energy: -13.061 flat angles C4'-P-C4' energy: -13.315 flat angles P-C4'-P energy: -8.774 tors. eta vs tors. theta energy: -17.030 Dist. restrs. and SS energy: 1.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -206.651230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.651230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.735358 (E_RNA) where: Base-Base interactions energy: -126.869 where: short stacking energy: -65.175 Base-Backbone interact. energy: -0.093 local terms energy: -80.773489 where: bonds (distance) C4'-P energy: -17.791 bonds (distance) P-C4' energy: -16.958 flat angles C4'-P-C4' energy: -20.458 flat angles P-C4'-P energy: -8.247 tors. eta vs tors. theta energy: -17.320 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -229.663909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.663909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.678152 (E_RNA) where: Base-Base interactions energy: -154.883 where: short stacking energy: -64.386 Base-Backbone interact. energy: -0.050 local terms energy: -75.745484 where: bonds (distance) C4'-P energy: -14.492 bonds (distance) P-C4' energy: -14.638 flat angles C4'-P-C4' energy: -17.555 flat angles P-C4'-P energy: -10.906 tors. eta vs tors. theta energy: -18.155 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -193.316289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.316289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.323821 (E_RNA) where: Base-Base interactions energy: -125.124 where: short stacking energy: -59.999 Base-Backbone interact. energy: -0.265 local terms energy: -67.934738 where: bonds (distance) C4'-P energy: -15.861 bonds (distance) P-C4' energy: -11.385 flat angles C4'-P-C4' energy: -13.638 flat angles P-C4'-P energy: -10.285 tors. eta vs tors. theta energy: -16.766 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -164.013063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.013063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.148490 (E_RNA) where: Base-Base interactions energy: -101.394 where: short stacking energy: -46.834 Base-Backbone interact. energy: -0.045 local terms energy: -62.709567 where: bonds (distance) C4'-P energy: -14.276 bonds (distance) P-C4' energy: -13.385 flat angles C4'-P-C4' energy: -17.230 flat angles P-C4'-P energy: -9.873 tors. eta vs tors. theta energy: -7.946 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -153.524326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.524326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.752234 (E_RNA) where: Base-Base interactions energy: -83.679 where: short stacking energy: -44.763 Base-Backbone interact. energy: -0.301 local terms energy: -69.772159 where: bonds (distance) C4'-P energy: -15.944 bonds (distance) P-C4' energy: -15.055 flat angles C4'-P-C4' energy: -14.880 flat angles P-C4'-P energy: -11.638 tors. eta vs tors. theta energy: -12.255 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: 6 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -132.065938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.065938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.265439 (E_RNA) where: Base-Base interactions energy: -77.910 where: short stacking energy: -37.829 Base-Backbone interact. energy: -1.912 local terms energy: -52.443625 where: bonds (distance) C4'-P energy: -13.955 bonds (distance) P-C4' energy: -13.976 flat angles C4'-P-C4' energy: -11.814 flat angles P-C4'-P energy: -8.924 tors. eta vs tors. theta energy: -3.774 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: 4 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -154.002172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.002172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.002172 (E_RNA) where: Base-Base interactions energy: -98.095 where: short stacking energy: -47.009 Base-Backbone interact. energy: -0.065 local terms energy: -55.841661 where: bonds (distance) C4'-P energy: -14.955 bonds (distance) P-C4' energy: -12.993 flat angles C4'-P-C4' energy: -14.586 flat angles P-C4'-P energy: -7.744 tors. eta vs tors. theta energy: -5.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -137.124044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.124044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.225738 (E_RNA) where: Base-Base interactions energy: -79.628 where: short stacking energy: -38.088 Base-Backbone interact. energy: -0.132 local terms energy: -57.465680 where: bonds (distance) C4'-P energy: -15.227 bonds (distance) P-C4' energy: -12.858 flat angles C4'-P-C4' energy: -11.632 flat angles P-C4'-P energy: -10.581 tors. eta vs tors. theta energy: -7.167 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -137.862032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.862032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.932918 (E_RNA) where: Base-Base interactions energy: -86.869 where: short stacking energy: -33.593 Base-Backbone interact. energy: -0.298 local terms energy: -51.766339 where: bonds (distance) C4'-P energy: -11.911 bonds (distance) P-C4' energy: -16.492 flat angles C4'-P-C4' energy: -6.807 flat angles P-C4'-P energy: -9.673 tors. eta vs tors. theta energy: -6.884 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -239.848097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.848097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.200294 (E_RNA) where: Base-Base interactions energy: -162.393 where: short stacking energy: -67.891 Base-Backbone interact. energy: -0.289 local terms energy: -78.518099 where: bonds (distance) C4'-P energy: -15.067 bonds (distance) P-C4' energy: -18.276 flat angles C4'-P-C4' energy: -17.027 flat angles P-C4'-P energy: -12.066 tors. eta vs tors. theta energy: -16.082 Dist. restrs. and SS energy: 1.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -194.486865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.486865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.486865 (E_RNA) where: Base-Base interactions energy: -116.517 where: short stacking energy: -61.325 Base-Backbone interact. energy: -0.101 local terms energy: -77.868445 where: bonds (distance) C4'-P energy: -16.055 bonds (distance) P-C4' energy: -15.902 flat angles C4'-P-C4' energy: -17.391 flat angles P-C4'-P energy: -10.626 tors. eta vs tors. theta energy: -17.894 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: 3, replica: 5 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -228.843210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.843210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.380673 (E_RNA) where: Base-Base interactions energy: -160.702 where: short stacking energy: -66.976 Base-Backbone interact. energy: 1.180 local terms energy: -71.858779 where: bonds (distance) C4'-P energy: -13.369 bonds (distance) P-C4' energy: -18.140 flat angles C4'-P-C4' energy: -16.389 flat angles P-C4'-P energy: -6.742 tors. eta vs tors. theta energy: -17.219 Dist. restrs. and SS energy: 2.537 (S_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: 420 Temperature: 1.050000 Total energy: -178.186631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.186631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.467503 (E_RNA) where: Base-Base interactions energy: -115.730 where: short stacking energy: -47.548 Base-Backbone interact. energy: -0.355 local terms energy: -62.382599 where: bonds (distance) C4'-P energy: -15.580 bonds (distance) P-C4' energy: -13.132 flat angles C4'-P-C4' energy: -14.057 flat angles P-C4'-P energy: -8.539 tors. eta vs tors. theta energy: -11.075 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: 5, replica: 3 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -180.947301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.947301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.145878 (E_RNA) where: Base-Base interactions energy: -113.582 where: short stacking energy: -59.148 Base-Backbone interact. energy: 0.275 local terms energy: -67.839113 where: bonds (distance) C4'-P energy: -13.800 bonds (distance) P-C4' energy: -14.378 flat angles C4'-P-C4' energy: -14.939 flat angles P-C4'-P energy: -9.171 tors. eta vs tors. theta energy: -15.552 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: 6, replica: 2 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -169.781465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.781465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.004887 (E_RNA) where: Base-Base interactions energy: -108.247 where: short stacking energy: -43.755 Base-Backbone interact. energy: -0.203 local terms energy: -61.554514 where: bonds (distance) C4'-P energy: -15.239 bonds (distance) P-C4' energy: -16.793 flat angles C4'-P-C4' energy: -7.741 flat angles P-C4'-P energy: -10.360 tors. eta vs tors. theta energy: -11.422 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -147.446089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.446089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.446089 (E_RNA) where: Base-Base interactions energy: -90.107 where: short stacking energy: -40.309 Base-Backbone interact. energy: -0.182 local terms energy: -57.157263 where: bonds (distance) C4'-P energy: -17.654 bonds (distance) P-C4' energy: -9.955 flat angles C4'-P-C4' energy: -14.958 flat angles P-C4'-P energy: -5.793 tors. eta vs tors. theta energy: -8.797 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: 8, replica: 6 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -141.982594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.982594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.982594 (E_RNA) where: Base-Base interactions energy: -94.315 where: short stacking energy: -45.943 Base-Backbone interact. energy: -0.206 local terms energy: -47.461543 where: bonds (distance) C4'-P energy: -12.024 bonds (distance) P-C4' energy: -9.976 flat angles C4'-P-C4' energy: -9.587 flat angles P-C4'-P energy: -5.671 tors. eta vs tors. theta energy: -10.203 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: 10 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -138.993530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.993530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.997821 (E_RNA) where: Base-Base interactions energy: -80.870 where: short stacking energy: -36.796 Base-Backbone interact. energy: -0.914 local terms energy: -57.214197 where: bonds (distance) C4'-P energy: -14.267 bonds (distance) P-C4' energy: -12.516 flat angles C4'-P-C4' energy: -15.315 flat angles P-C4'-P energy: -8.475 tors. eta vs tors. theta energy: -6.642 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: 420 Temperature: 1.350000 Total energy: -134.366143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.366143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.373281 (E_RNA) where: Base-Base interactions energy: -77.861 where: short stacking energy: -33.110 Base-Backbone interact. energy: 0.820 local terms energy: -57.331724 where: bonds (distance) C4'-P energy: -10.836 bonds (distance) P-C4' energy: -17.953 flat angles C4'-P-C4' energy: -14.286 flat angles P-C4'-P energy: -10.051 tors. eta vs tors. theta energy: -4.206 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: 9 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -239.422620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.422620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.557442 (E_RNA) where: Base-Base interactions energy: -166.754 where: short stacking energy: -65.694 Base-Backbone interact. energy: -0.357 local terms energy: -74.446218 where: bonds (distance) C4'-P energy: -16.627 bonds (distance) P-C4' energy: -15.676 flat angles C4'-P-C4' energy: -16.554 flat angles P-C4'-P energy: -9.386 tors. eta vs tors. theta energy: -16.203 Dist. restrs. and SS energy: 2.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -227.492059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.492059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.144575 (E_RNA) where: Base-Base interactions energy: -156.819 where: short stacking energy: -57.502 Base-Backbone interact. energy: -0.343 local terms energy: -71.982511 where: bonds (distance) C4'-P energy: -15.856 bonds (distance) P-C4' energy: -16.617 flat angles C4'-P-C4' energy: -14.684 flat angles P-C4'-P energy: -11.523 tors. eta vs tors. theta energy: -13.302 Dist. restrs. and SS energy: 1.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -178.734608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.734608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.759233 (E_RNA) where: Base-Base interactions energy: -114.552 where: short stacking energy: -54.370 Base-Backbone interact. energy: -0.049 local terms energy: -64.157567 where: bonds (distance) C4'-P energy: -10.218 bonds (distance) P-C4' energy: -15.706 flat angles C4'-P-C4' energy: -14.234 flat angles P-C4'-P energy: -12.516 tors. eta vs tors. theta energy: -11.483 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: 3 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -186.443408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.443408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.769106 (E_RNA) where: Base-Base interactions energy: -113.143 where: short stacking energy: -54.365 Base-Backbone interact. energy: -0.361 local terms energy: -73.265037 where: bonds (distance) C4'-P energy: -14.076 bonds (distance) P-C4' energy: -17.019 flat angles C4'-P-C4' energy: -17.386 flat angles P-C4'-P energy: -9.507 tors. eta vs tors. theta energy: -15.277 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -190.250410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.250410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.377285 (E_RNA) where: Base-Base interactions energy: -127.806 where: short stacking energy: -45.722 Base-Backbone interact. energy: -0.365 local terms energy: -63.206449 where: bonds (distance) C4'-P energy: -17.133 bonds (distance) P-C4' energy: -15.765 flat angles C4'-P-C4' energy: -10.626 flat angles P-C4'-P energy: -8.195 tors. eta vs tors. theta energy: -11.487 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -149.184106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.184106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.212426 (E_RNA) where: Base-Base interactions energy: -91.904 where: short stacking energy: -40.624 Base-Backbone interact. energy: -0.198 local terms energy: -57.109847 where: bonds (distance) C4'-P energy: -14.975 bonds (distance) P-C4' energy: -13.976 flat angles C4'-P-C4' energy: -8.362 flat angles P-C4'-P energy: -4.927 tors. eta vs tors. theta energy: -14.870 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: 4 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -143.109282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.109282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.109282 (E_RNA) where: Base-Base interactions energy: -85.475 where: short stacking energy: -43.875 Base-Backbone interact. energy: -0.799 local terms energy: -56.835194 where: bonds (distance) C4'-P energy: -9.750 bonds (distance) P-C4' energy: -17.777 flat angles C4'-P-C4' energy: -16.065 flat angles P-C4'-P energy: -8.636 tors. eta vs tors. theta energy: -4.607 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: 8, replica: 10 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -148.222096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.222096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.222096 (E_RNA) where: Base-Base interactions energy: -85.549 where: short stacking energy: -39.818 Base-Backbone interact. energy: -0.157 local terms energy: -62.516562 where: bonds (distance) C4'-P energy: -15.971 bonds (distance) P-C4' energy: -18.140 flat angles C4'-P-C4' energy: -12.096 flat angles P-C4'-P energy: -6.195 tors. eta vs tors. theta energy: -10.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -123.258492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.258492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.634877 (E_RNA) where: Base-Base interactions energy: -74.050 where: short stacking energy: -35.066 Base-Backbone interact. energy: -0.241 local terms energy: -49.344243 where: bonds (distance) C4'-P energy: -15.918 bonds (distance) P-C4' energy: -12.264 flat angles C4'-P-C4' energy: -6.277 flat angles P-C4'-P energy: -9.332 tors. eta vs tors. theta energy: -5.552 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: 10, replica: 7 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -121.738109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.738109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.858017 (E_RNA) where: Base-Base interactions energy: -75.938 where: short stacking energy: -30.955 Base-Backbone interact. energy: -0.073 local terms energy: -46.847154 where: bonds (distance) C4'-P energy: -11.593 bonds (distance) P-C4' energy: -9.145 flat angles C4'-P-C4' energy: -8.896 flat angles P-C4'-P energy: -6.594 tors. eta vs tors. theta energy: -10.619 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -237.515291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.515291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.962804 (E_RNA) where: Base-Base interactions energy: -165.744 where: short stacking energy: -61.981 Base-Backbone interact. energy: -0.558 local terms energy: -72.660429 where: bonds (distance) C4'-P energy: -17.678 bonds (distance) P-C4' energy: -19.613 flat angles C4'-P-C4' energy: -13.663 flat angles P-C4'-P energy: -9.245 tors. eta vs tors. theta energy: -12.461 Dist. restrs. and SS energy: 1.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -223.554337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.554337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.565458 (E_RNA) where: Base-Base interactions energy: -149.840 where: short stacking energy: -56.125 Base-Backbone interact. energy: -0.219 local terms energy: -74.506660 where: bonds (distance) C4'-P energy: -16.148 bonds (distance) P-C4' energy: -19.557 flat angles C4'-P-C4' energy: -16.158 flat angles P-C4'-P energy: -8.877 tors. eta vs tors. theta energy: -13.767 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -209.941595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.941595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.941595 (E_RNA) where: Base-Base interactions energy: -139.415 where: short stacking energy: -65.985 Base-Backbone interact. energy: -0.005 local terms energy: -70.521876 where: bonds (distance) C4'-P energy: -12.218 bonds (distance) P-C4' energy: -14.869 flat angles C4'-P-C4' energy: -15.616 flat angles P-C4'-P energy: -7.784 tors. eta vs tors. theta energy: -20.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -181.198192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.198192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.243880 (E_RNA) where: Base-Base interactions energy: -117.134 where: short stacking energy: -47.245 Base-Backbone interact. energy: 1.700 local terms energy: -65.809336 where: bonds (distance) C4'-P energy: -13.166 bonds (distance) P-C4' energy: -12.752 flat angles C4'-P-C4' energy: -14.275 flat angles P-C4'-P energy: -10.781 tors. eta vs tors. theta energy: -14.836 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: 1 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -167.604778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.604778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.604778 (E_RNA) where: Base-Base interactions energy: -117.152 where: short stacking energy: -45.126 Base-Backbone interact. energy: -0.141 local terms energy: -50.312760 where: bonds (distance) C4'-P energy: -17.107 bonds (distance) P-C4' energy: -9.179 flat angles C4'-P-C4' energy: -9.467 flat angles P-C4'-P energy: -8.180 tors. eta vs tors. theta energy: -6.379 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: 2 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -165.631309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.631309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.690641 (E_RNA) where: Base-Base interactions energy: -103.624 where: short stacking energy: -46.022 Base-Backbone interact. energy: -0.270 local terms energy: -61.796860 where: bonds (distance) C4'-P energy: -11.646 bonds (distance) P-C4' energy: -15.455 flat angles C4'-P-C4' energy: -15.322 flat angles P-C4'-P energy: -4.306 tors. eta vs tors. theta energy: -15.068 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: 422 Temperature: 1.200000 Total energy: -161.745964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.745964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.761179 (E_RNA) where: Base-Base interactions energy: -106.704 where: short stacking energy: -43.839 Base-Backbone interact. energy: -0.629 local terms energy: -54.428009 where: bonds (distance) C4'-P energy: -12.731 bonds (distance) P-C4' energy: -11.797 flat angles C4'-P-C4' energy: -8.594 flat angles P-C4'-P energy: -10.746 tors. eta vs tors. theta energy: -10.559 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: 8, replica: 4 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -144.907425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.907425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.509892 (E_RNA) where: Base-Base interactions energy: -81.595 where: short stacking energy: -34.664 Base-Backbone interact. energy: 0.306 local terms energy: -64.220399 where: bonds (distance) C4'-P energy: -12.925 bonds (distance) P-C4' energy: -18.373 flat angles C4'-P-C4' energy: -15.531 flat angles P-C4'-P energy: -6.184 tors. eta vs tors. theta energy: -11.207 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -153.514749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.514749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.693458 (E_RNA) where: Base-Base interactions energy: -103.977 where: short stacking energy: -38.402 Base-Backbone interact. energy: -0.151 local terms energy: -50.565449 where: bonds (distance) C4'-P energy: -13.618 bonds (distance) P-C4' energy: -10.022 flat angles C4'-P-C4' energy: -12.855 flat angles P-C4'-P energy: -6.763 tors. eta vs tors. theta energy: -7.307 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -128.692490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.692490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.715311 (E_RNA) where: Base-Base interactions energy: -75.094 where: short stacking energy: -34.664 Base-Backbone interact. energy: -0.209 local terms energy: -53.412852 where: bonds (distance) C4'-P energy: -14.163 bonds (distance) P-C4' energy: -16.384 flat angles C4'-P-C4' energy: -10.518 flat angles P-C4'-P energy: -6.658 tors. eta vs tors. theta energy: -5.690 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: 423 Temperature: 0.900000 Total energy: -230.844231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.844231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.974355 (E_RNA) where: Base-Base interactions energy: -158.678 where: short stacking energy: -65.085 Base-Backbone interact. energy: -0.287 local terms energy: -74.009185 where: bonds (distance) C4'-P energy: -11.952 bonds (distance) P-C4' energy: -19.243 flat angles C4'-P-C4' energy: -16.587 flat angles P-C4'-P energy: -11.163 tors. eta vs tors. theta energy: -15.064 Dist. restrs. and SS energy: 2.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -239.645980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.645980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.551162 (E_RNA) where: Base-Base interactions energy: -171.245 where: short stacking energy: -64.221 Base-Backbone interact. energy: -0.269 local terms energy: -69.037727 where: bonds (distance) C4'-P energy: -15.314 bonds (distance) P-C4' energy: -15.456 flat angles C4'-P-C4' energy: -13.439 flat angles P-C4'-P energy: -7.105 tors. eta vs tors. theta energy: -17.723 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -208.861691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.861691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.056185 (E_RNA) where: Base-Base interactions energy: -136.197 where: short stacking energy: -68.106 Base-Backbone interact. energy: -0.120 local terms energy: -72.740001 where: bonds (distance) C4'-P energy: -12.238 bonds (distance) P-C4' energy: -9.847 flat angles C4'-P-C4' energy: -15.842 flat angles P-C4'-P energy: -12.076 tors. eta vs tors. theta energy: -22.737 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: 4, replica: 1 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -174.982135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.982135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.982135 (E_RNA) where: Base-Base interactions energy: -107.241 where: short stacking energy: -54.417 Base-Backbone interact. energy: -0.014 local terms energy: -67.727617 where: bonds (distance) C4'-P energy: -12.404 bonds (distance) P-C4' energy: -16.241 flat angles C4'-P-C4' energy: -15.454 flat angles P-C4'-P energy: -8.712 tors. eta vs tors. theta energy: -14.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -168.722227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.722227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.071953 (E_RNA) where: Base-Base interactions energy: -109.005 where: short stacking energy: -43.699 Base-Backbone interact. energy: -0.234 local terms energy: -59.832705 where: bonds (distance) C4'-P energy: -8.949 bonds (distance) P-C4' energy: -13.166 flat angles C4'-P-C4' energy: -14.582 flat angles P-C4'-P energy: -11.136 tors. eta vs tors. theta energy: -11.999 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: 6, replica: 10 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -157.107686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.107686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.109803 (E_RNA) where: Base-Base interactions energy: -91.934 where: short stacking energy: -45.570 Base-Backbone interact. energy: -0.341 local terms energy: -64.835163 where: bonds (distance) C4'-P energy: -13.552 bonds (distance) P-C4' energy: -13.692 flat angles C4'-P-C4' energy: -12.894 flat angles P-C4'-P energy: -11.019 tors. eta vs tors. theta energy: -13.679 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -177.672097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.672097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.804842 (E_RNA) where: Base-Base interactions energy: -115.038 where: short stacking energy: -48.842 Base-Backbone interact. energy: -0.207 local terms energy: -62.560251 where: bonds (distance) C4'-P energy: -14.056 bonds (distance) P-C4' energy: -12.983 flat angles C4'-P-C4' energy: -11.831 flat angles P-C4'-P energy: -9.986 tors. eta vs tors. theta energy: -13.703 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: 7 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -150.185807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.185807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.196725 (E_RNA) where: Base-Base interactions energy: -96.548 where: short stacking energy: -35.748 Base-Backbone interact. energy: -0.449 local terms energy: -54.198903 where: bonds (distance) C4'-P energy: -13.468 bonds (distance) P-C4' energy: -14.195 flat angles C4'-P-C4' energy: -8.040 flat angles P-C4'-P energy: -10.804 tors. eta vs tors. theta energy: -7.692 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -140.279917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.279917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.378442 (E_RNA) where: Base-Base interactions energy: -90.075 where: short stacking energy: -44.447 Base-Backbone interact. energy: 0.471 local terms energy: -50.774257 where: bonds (distance) C4'-P energy: -11.025 bonds (distance) P-C4' energy: -14.382 flat angles C4'-P-C4' energy: -13.882 flat angles P-C4'-P energy: -3.414 tors. eta vs tors. theta energy: -8.070 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: 6 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -115.301542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.301542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.301542 (E_RNA) where: Base-Base interactions energy: -60.456 where: short stacking energy: -29.270 Base-Backbone interact. energy: -0.377 local terms energy: -54.468717 where: bonds (distance) C4'-P energy: -14.382 bonds (distance) P-C4' energy: -11.064 flat angles C4'-P-C4' energy: -15.136 flat angles P-C4'-P energy: -10.120 tors. eta vs tors. theta energy: -3.767 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: 1, replica: 9 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -228.465494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.465494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.012481 (E_RNA) where: Base-Base interactions energy: -154.001 where: short stacking energy: -61.115 Base-Backbone interact. energy: -0.379 local terms energy: -75.632138 where: bonds (distance) C4'-P energy: -17.222 bonds (distance) P-C4' energy: -13.247 flat angles C4'-P-C4' energy: -18.586 flat angles P-C4'-P energy: -12.064 tors. eta vs tors. theta energy: -14.513 Dist. restrs. and SS energy: 1.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -232.237849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.237849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.250136 (E_RNA) where: Base-Base interactions energy: -160.195 where: short stacking energy: -58.360 Base-Backbone interact. energy: -0.281 local terms energy: -73.774276 where: bonds (distance) C4'-P energy: -13.910 bonds (distance) P-C4' energy: -18.365 flat angles C4'-P-C4' energy: -14.983 flat angles P-C4'-P energy: -9.834 tors. eta vs tors. theta energy: -16.682 Dist. restrs. and SS energy: 2.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -206.747511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.747511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.748611 (E_RNA) where: Base-Base interactions energy: -142.192 where: short stacking energy: -64.162 Base-Backbone interact. energy: -0.031 local terms energy: -64.525606 where: bonds (distance) C4'-P energy: -14.445 bonds (distance) P-C4' energy: -11.863 flat angles C4'-P-C4' energy: -9.452 flat angles P-C4'-P energy: -6.383 tors. eta vs tors. theta energy: -22.383 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: 424 Temperature: 1.050000 Total energy: -163.676475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.676475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.797196 (E_RNA) where: Base-Base interactions energy: -101.525 where: short stacking energy: -60.920 Base-Backbone interact. energy: -0.009 local terms energy: -62.263044 where: bonds (distance) C4'-P energy: -13.527 bonds (distance) P-C4' energy: -7.584 flat angles C4'-P-C4' energy: -14.074 flat angles P-C4'-P energy: -9.422 tors. eta vs tors. theta energy: -17.656 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -163.731799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.731799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.808197 (E_RNA) where: Base-Base interactions energy: -106.751 where: short stacking energy: -54.105 Base-Backbone interact. energy: 1.112 local terms energy: -58.168772 where: bonds (distance) C4'-P energy: -10.938 bonds (distance) P-C4' energy: -12.361 flat angles C4'-P-C4' energy: -15.972 flat angles P-C4'-P energy: -10.261 tors. eta vs tors. theta energy: -8.637 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: 6, replica: 8 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -169.036045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.036045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.359476 (E_RNA) where: Base-Base interactions energy: -105.789 where: short stacking energy: -56.280 Base-Backbone interact. energy: -0.104 local terms energy: -63.465896 where: bonds (distance) C4'-P energy: -11.984 bonds (distance) P-C4' energy: -16.205 flat angles C4'-P-C4' energy: -14.980 flat angles P-C4'-P energy: -8.169 tors. eta vs tors. theta energy: -12.128 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: 7, replica: 7 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -157.832369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.832369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.921769 (E_RNA) where: Base-Base interactions energy: -94.594 where: short stacking energy: -40.593 Base-Backbone interact. energy: -0.312 local terms energy: -63.015383 where: bonds (distance) C4'-P energy: -13.544 bonds (distance) P-C4' energy: -15.936 flat angles C4'-P-C4' energy: -16.762 flat angles P-C4'-P energy: -9.300 tors. eta vs tors. theta energy: -7.472 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: 8, replica: 2 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -160.411638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.411638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.411638 (E_RNA) where: Base-Base interactions energy: -99.130 where: short stacking energy: -46.857 Base-Backbone interact. energy: -0.713 local terms energy: -60.569014 where: bonds (distance) C4'-P energy: -13.320 bonds (distance) P-C4' energy: -11.543 flat angles C4'-P-C4' energy: -13.453 flat angles P-C4'-P energy: -8.481 tors. eta vs tors. theta energy: -13.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -113.164476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.164476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.503914 (E_RNA) where: Base-Base interactions energy: -71.460 where: short stacking energy: -30.583 Base-Backbone interact. energy: 0.215 local terms energy: -43.259679 where: bonds (distance) C4'-P energy: -9.892 bonds (distance) P-C4' energy: -11.924 flat angles C4'-P-C4' energy: -7.391 flat angles P-C4'-P energy: -7.718 tors. eta vs tors. theta energy: -6.335 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -131.652610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.652610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.329774 (E_RNA) where: Base-Base interactions energy: -81.961 where: short stacking energy: -36.148 Base-Backbone interact. energy: -0.131 local terms energy: -50.237779 where: bonds (distance) C4'-P energy: -14.684 bonds (distance) P-C4' energy: -15.629 flat angles C4'-P-C4' energy: -11.790 flat angles P-C4'-P energy: -6.199 tors. eta vs tors. theta energy: -1.936 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -231.820701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.820701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.278438 (E_RNA) where: Base-Base interactions energy: -151.525 where: short stacking energy: -57.416 Base-Backbone interact. energy: -0.269 local terms energy: -81.484589 where: bonds (distance) C4'-P energy: -17.090 bonds (distance) P-C4' energy: -18.125 flat angles C4'-P-C4' energy: -17.684 flat angles P-C4'-P energy: -11.813 tors. eta vs tors. theta energy: -16.773 Dist. restrs. and SS energy: 1.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -229.670736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.670736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.036251 (E_RNA) where: Base-Base interactions energy: -156.683 where: short stacking energy: -64.721 Base-Backbone interact. energy: -0.291 local terms energy: -74.062439 where: bonds (distance) C4'-P energy: -13.769 bonds (distance) P-C4' energy: -14.813 flat angles C4'-P-C4' energy: -16.046 flat angles P-C4'-P energy: -12.491 tors. eta vs tors. theta energy: -16.944 Dist. restrs. and SS energy: 1.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -201.233908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.233908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.259576 (E_RNA) where: Base-Base interactions energy: -131.959 where: short stacking energy: -56.340 Base-Backbone interact. energy: 1.186 local terms energy: -70.486117 where: bonds (distance) C4'-P energy: -18.478 bonds (distance) P-C4' energy: -15.346 flat angles C4'-P-C4' energy: -12.107 flat angles P-C4'-P energy: -10.703 tors. eta vs tors. theta energy: -13.852 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: 425 Temperature: 1.050000 Total energy: -183.816849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.816849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.816849 (E_RNA) where: Base-Base interactions energy: -115.080 where: short stacking energy: -53.315 Base-Backbone interact. energy: 1.958 local terms energy: -70.695098 where: bonds (distance) C4'-P energy: -16.413 bonds (distance) P-C4' energy: -18.354 flat angles C4'-P-C4' energy: -14.606 flat angles P-C4'-P energy: -10.610 tors. eta vs tors. theta energy: -10.712 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: 1 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -153.009902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.009902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.054093 (E_RNA) where: Base-Base interactions energy: -87.545 where: short stacking energy: -44.012 Base-Backbone interact. energy: -0.010 local terms energy: -65.499116 where: bonds (distance) C4'-P energy: -15.202 bonds (distance) P-C4' energy: -17.696 flat angles C4'-P-C4' energy: -16.370 flat angles P-C4'-P energy: -8.762 tors. eta vs tors. theta energy: -7.470 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: 425 Temperature: 1.150000 Total energy: -151.212312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.212312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.212312 (E_RNA) where: Base-Base interactions energy: -82.067 where: short stacking energy: -38.969 Base-Backbone interact. energy: -0.427 local terms energy: -68.718791 where: bonds (distance) C4'-P energy: -15.580 bonds (distance) P-C4' energy: -16.024 flat angles C4'-P-C4' energy: -16.494 flat angles P-C4'-P energy: -12.515 tors. eta vs tors. theta energy: -8.107 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: 7, replica: 7 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -178.695104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.695104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.723097 (E_RNA) where: Base-Base interactions energy: -118.382 where: short stacking energy: -46.431 Base-Backbone interact. energy: -0.235 local terms energy: -60.105838 where: bonds (distance) C4'-P energy: -13.828 bonds (distance) P-C4' energy: -15.596 flat angles C4'-P-C4' energy: -12.015 flat angles P-C4'-P energy: -5.933 tors. eta vs tors. theta energy: -12.734 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -150.137598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.137598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.366645 (E_RNA) where: Base-Base interactions energy: -83.612 where: short stacking energy: -46.791 Base-Backbone interact. energy: -0.245 local terms energy: -66.509240 where: bonds (distance) C4'-P energy: -14.644 bonds (distance) P-C4' energy: -16.834 flat angles C4'-P-C4' energy: -12.881 flat angles P-C4'-P energy: -9.105 tors. eta vs tors. theta energy: -13.046 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -135.765331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.765331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.810126 (E_RNA) where: Base-Base interactions energy: -81.659 where: short stacking energy: -29.591 Base-Backbone interact. energy: -0.483 local terms energy: -53.667948 where: bonds (distance) C4'-P energy: -13.529 bonds (distance) P-C4' energy: -9.259 flat angles C4'-P-C4' energy: -15.746 flat angles P-C4'-P energy: -7.602 tors. eta vs tors. theta energy: -7.532 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: 425 Temperature: 1.350000 Total energy: -135.558829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.558829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.582665 (E_RNA) where: Base-Base interactions energy: -88.407 where: short stacking energy: -41.370 Base-Backbone interact. energy: -0.134 local terms energy: -47.042092 where: bonds (distance) C4'-P energy: -4.027 bonds (distance) P-C4' energy: -13.380 flat angles C4'-P-C4' energy: -16.116 flat angles P-C4'-P energy: -9.415 tors. eta vs tors. theta energy: -4.103 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: 1, replica: 9 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -232.234920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.234920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.256555 (E_RNA) where: Base-Base interactions energy: -163.214 where: short stacking energy: -62.186 Base-Backbone interact. energy: -0.449 local terms energy: -70.594171 where: bonds (distance) C4'-P energy: -18.079 bonds (distance) P-C4' energy: -14.388 flat angles C4'-P-C4' energy: -13.026 flat angles P-C4'-P energy: -9.085 tors. eta vs tors. theta energy: -16.016 Dist. restrs. and SS energy: 2.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -235.401712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.401712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.054211 (E_RNA) where: Base-Base interactions energy: -169.833 where: short stacking energy: -63.721 Base-Backbone interact. energy: 0.917 local terms energy: -68.138195 where: bonds (distance) C4'-P energy: -17.012 bonds (distance) P-C4' energy: -11.159 flat angles C4'-P-C4' energy: -13.960 flat angles P-C4'-P energy: -10.183 tors. eta vs tors. theta energy: -15.824 Dist. restrs. and SS energy: 1.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -202.486279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.486279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.568138 (E_RNA) where: Base-Base interactions energy: -128.720 where: short stacking energy: -66.226 Base-Backbone interact. energy: -0.086 local terms energy: -73.762376 where: bonds (distance) C4'-P energy: -15.236 bonds (distance) P-C4' energy: -17.029 flat angles C4'-P-C4' energy: -13.324 flat angles P-C4'-P energy: -8.637 tors. eta vs tors. theta energy: -19.536 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -164.502192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.502192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.724203 (E_RNA) where: Base-Base interactions energy: -102.455 where: short stacking energy: -44.237 Base-Backbone interact. energy: -0.087 local terms energy: -62.181530 where: bonds (distance) C4'-P energy: -12.952 bonds (distance) P-C4' energy: -12.504 flat angles C4'-P-C4' energy: -12.973 flat angles P-C4'-P energy: -10.053 tors. eta vs tors. theta energy: -13.701 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -160.730740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.730740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.730740 (E_RNA) where: Base-Base interactions energy: -98.808 where: short stacking energy: -47.242 Base-Backbone interact. energy: -1.115 local terms energy: -60.808358 where: bonds (distance) C4'-P energy: -15.665 bonds (distance) P-C4' energy: -17.904 flat angles C4'-P-C4' energy: -13.449 flat angles P-C4'-P energy: -4.728 tors. eta vs tors. theta energy: -9.062 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: 6, replica: 1 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -147.310688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.310688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.492727 (E_RNA) where: Base-Base interactions energy: -91.782 where: short stacking energy: -47.002 Base-Backbone interact. energy: 0.049 local terms energy: -55.760116 where: bonds (distance) C4'-P energy: -14.378 bonds (distance) P-C4' energy: -12.398 flat angles C4'-P-C4' energy: -11.794 flat angles P-C4'-P energy: -10.086 tors. eta vs tors. theta energy: -7.104 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: 2 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -152.597871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.597871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.597871 (E_RNA) where: Base-Base interactions energy: -84.802 where: short stacking energy: -43.127 Base-Backbone interact. energy: -0.183 local terms energy: -67.613587 where: bonds (distance) C4'-P energy: -16.486 bonds (distance) P-C4' energy: -17.119 flat angles C4'-P-C4' energy: -15.046 flat angles P-C4'-P energy: -10.870 tors. eta vs tors. theta energy: -8.093 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: 8, replica: 7 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -158.363727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.363727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.621884 (E_RNA) where: Base-Base interactions energy: -106.941 where: short stacking energy: -43.877 Base-Backbone interact. energy: -0.106 local terms energy: -51.575258 where: bonds (distance) C4'-P energy: -9.365 bonds (distance) P-C4' energy: -16.045 flat angles C4'-P-C4' energy: -11.618 flat angles P-C4'-P energy: -6.347 tors. eta vs tors. theta energy: -8.201 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: 4 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -147.457405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.457405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.750393 (E_RNA) where: Base-Base interactions energy: -89.999 where: short stacking energy: -50.044 Base-Backbone interact. energy: -0.078 local terms energy: -58.673314 where: bonds (distance) C4'-P energy: -9.651 bonds (distance) P-C4' energy: -15.364 flat angles C4'-P-C4' energy: -11.517 flat angles P-C4'-P energy: -8.682 tors. eta vs tors. theta energy: -13.459 Dist. restrs. and SS energy: 1.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -132.160069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.160069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.544537 (E_RNA) where: Base-Base interactions energy: -74.768 where: short stacking energy: -29.755 Base-Backbone interact. energy: -0.225 local terms energy: -57.551061 where: bonds (distance) C4'-P energy: -11.854 bonds (distance) P-C4' energy: -10.120 flat angles C4'-P-C4' energy: -15.819 flat angles P-C4'-P energy: -15.143 tors. eta vs tors. theta energy: -4.616 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: 1, replica: 9 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -229.356791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.356791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.967653 (E_RNA) where: Base-Base interactions energy: -156.055 where: short stacking energy: -67.007 Base-Backbone interact. energy: -0.854 local terms energy: -74.058984 where: bonds (distance) C4'-P energy: -14.728 bonds (distance) P-C4' energy: -18.398 flat angles C4'-P-C4' energy: -12.186 flat angles P-C4'-P energy: -11.541 tors. eta vs tors. theta energy: -17.206 Dist. restrs. and SS energy: 1.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -243.152961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.152961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.331720 (E_RNA) where: Base-Base interactions energy: -171.215 where: short stacking energy: -69.237 Base-Backbone interact. energy: -0.151 local terms energy: -72.965838 where: bonds (distance) C4'-P energy: -14.817 bonds (distance) P-C4' energy: -15.940 flat angles C4'-P-C4' energy: -15.519 flat angles P-C4'-P energy: -10.225 tors. eta vs tors. theta energy: -16.466 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -188.665133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.665133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.670580 (E_RNA) where: Base-Base interactions energy: -118.147 where: short stacking energy: -53.087 Base-Backbone interact. energy: 0.164 local terms energy: -70.687140 where: bonds (distance) C4'-P energy: -12.374 bonds (distance) P-C4' energy: -14.744 flat angles C4'-P-C4' energy: -15.317 flat angles P-C4'-P energy: -12.510 tors. eta vs tors. theta energy: -15.742 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: 10 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -170.125583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.125583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.621024 (E_RNA) where: Base-Base interactions energy: -115.647 where: short stacking energy: -49.884 Base-Backbone interact. energy: 0.206 local terms energy: -56.179930 where: bonds (distance) C4'-P energy: -15.791 bonds (distance) P-C4' energy: -12.985 flat angles C4'-P-C4' energy: -16.063 flat angles P-C4'-P energy: -5.837 tors. eta vs tors. theta energy: -5.503 Dist. restrs. and SS energy: 1.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -173.064411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.064411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.145890 (E_RNA) where: Base-Base interactions energy: -103.577 where: short stacking energy: -43.619 Base-Backbone interact. energy: -0.084 local terms energy: -69.484761 where: bonds (distance) C4'-P energy: -17.326 bonds (distance) P-C4' energy: -17.012 flat angles C4'-P-C4' energy: -14.567 flat angles P-C4'-P energy: -8.057 tors. eta vs tors. theta energy: -12.521 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: 2 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -148.931410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.931410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.999555 (E_RNA) where: Base-Base interactions energy: -85.985 where: short stacking energy: -38.385 Base-Backbone interact. energy: -0.001 local terms energy: -63.013606 where: bonds (distance) C4'-P energy: -18.106 bonds (distance) P-C4' energy: -14.759 flat angles C4'-P-C4' energy: -10.775 flat angles P-C4'-P energy: -9.358 tors. eta vs tors. theta energy: -10.016 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: 7, replica: 1 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -146.131720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.131720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.131720 (E_RNA) where: Base-Base interactions energy: -82.509 where: short stacking energy: -43.384 Base-Backbone interact. energy: -0.327 local terms energy: -63.295387 where: bonds (distance) C4'-P energy: -11.538 bonds (distance) P-C4' energy: -16.892 flat angles C4'-P-C4' energy: -14.879 flat angles P-C4'-P energy: -11.500 tors. eta vs tors. theta energy: -8.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -148.523893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.523893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.113923 (E_RNA) where: Base-Base interactions energy: -90.834 where: short stacking energy: -41.870 Base-Backbone interact. energy: -0.548 local terms energy: -58.731953 where: bonds (distance) C4'-P energy: -9.814 bonds (distance) P-C4' energy: -13.222 flat angles C4'-P-C4' energy: -16.944 flat angles P-C4'-P energy: -10.486 tors. eta vs tors. theta energy: -8.266 Dist. restrs. and SS energy: 1.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -141.584411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.584411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.594163 (E_RNA) where: Base-Base interactions energy: -80.127 where: short stacking energy: -41.667 Base-Backbone interact. energy: -0.025 local terms energy: -61.442425 where: bonds (distance) C4'-P energy: -15.832 bonds (distance) P-C4' energy: -14.860 flat angles C4'-P-C4' energy: -13.531 flat angles P-C4'-P energy: -10.782 tors. eta vs tors. theta energy: -6.438 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: 427 Temperature: 1.350000 Total energy: -129.134765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.134765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.200969 (E_RNA) where: Base-Base interactions energy: -70.414 where: short stacking energy: -31.206 Base-Backbone interact. energy: -0.835 local terms energy: -57.951609 where: bonds (distance) C4'-P energy: -12.524 bonds (distance) P-C4' energy: -12.997 flat angles C4'-P-C4' energy: -12.789 flat angles P-C4'-P energy: -11.564 tors. eta vs tors. theta energy: -8.077 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -244.549156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.549156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.541371 (E_RNA) where: Base-Base interactions energy: -171.413 where: short stacking energy: -65.522 Base-Backbone interact. energy: 0.382 local terms energy: -74.510807 where: bonds (distance) C4'-P energy: -15.993 bonds (distance) P-C4' energy: -14.620 flat angles C4'-P-C4' energy: -13.858 flat angles P-C4'-P energy: -12.683 tors. eta vs tors. theta energy: -17.358 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -232.186887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.186887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.007870 (E_RNA) where: Base-Base interactions energy: -157.754 where: short stacking energy: -59.342 Base-Backbone interact. energy: -0.868 local terms energy: -75.385382 where: bonds (distance) C4'-P energy: -16.424 bonds (distance) P-C4' energy: -16.854 flat angles C4'-P-C4' energy: -16.902 flat angles P-C4'-P energy: -9.245 tors. eta vs tors. theta energy: -15.961 Dist. restrs. and SS energy: 1.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -179.203483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.203483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.438082 (E_RNA) where: Base-Base interactions energy: -107.968 where: short stacking energy: -57.375 Base-Backbone interact. energy: -0.168 local terms energy: -72.301723 where: bonds (distance) C4'-P energy: -14.644 bonds (distance) P-C4' energy: -17.249 flat angles C4'-P-C4' energy: -16.197 flat angles P-C4'-P energy: -9.788 tors. eta vs tors. theta energy: -14.425 Dist. restrs. and SS energy: 1.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -186.521053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.521053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.596331 (E_RNA) where: Base-Base interactions energy: -106.633 where: short stacking energy: -55.319 Base-Backbone interact. energy: -0.152 local terms energy: -79.812059 where: bonds (distance) C4'-P energy: -13.174 bonds (distance) P-C4' energy: -19.131 flat angles C4'-P-C4' energy: -19.900 flat angles P-C4'-P energy: -12.791 tors. eta vs tors. theta energy: -14.816 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: 8 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -181.019619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.019619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.060786 (E_RNA) where: Base-Base interactions energy: -128.429 where: short stacking energy: -44.551 Base-Backbone interact. energy: -0.132 local terms energy: -52.499512 where: bonds (distance) C4'-P energy: -13.149 bonds (distance) P-C4' energy: -12.120 flat angles C4'-P-C4' energy: -16.227 flat angles P-C4'-P energy: -3.567 tors. eta vs tors. theta energy: -7.437 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: 2 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -172.035417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.035417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.223977 (E_RNA) where: Base-Base interactions energy: -116.514 where: short stacking energy: -46.500 Base-Backbone interact. energy: -0.669 local terms energy: -55.040936 where: bonds (distance) C4'-P energy: -11.411 bonds (distance) P-C4' energy: -12.133 flat angles C4'-P-C4' energy: -17.330 flat angles P-C4'-P energy: -5.328 tors. eta vs tors. theta energy: -8.839 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: 7 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -143.860446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.860446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.892865 (E_RNA) where: Base-Base interactions energy: -78.779 where: short stacking energy: -38.526 Base-Backbone interact. energy: -0.240 local terms energy: -64.874425 where: bonds (distance) C4'-P energy: -14.429 bonds (distance) P-C4' energy: -15.409 flat angles C4'-P-C4' energy: -14.922 flat angles P-C4'-P energy: -11.309 tors. eta vs tors. theta energy: -8.806 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -142.886950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.886950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.927682 (E_RNA) where: Base-Base interactions energy: -79.506 where: short stacking energy: -37.840 Base-Backbone interact. energy: 0.376 local terms energy: -63.797945 where: bonds (distance) C4'-P energy: -17.447 bonds (distance) P-C4' energy: -19.542 flat angles C4'-P-C4' energy: -16.932 flat angles P-C4'-P energy: -3.710 tors. eta vs tors. theta energy: -6.168 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: 6 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -145.399465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.399465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.725063 (E_RNA) where: Base-Base interactions energy: -87.340 where: short stacking energy: -41.727 Base-Backbone interact. energy: -0.062 local terms energy: -58.323031 where: bonds (distance) C4'-P energy: -14.800 bonds (distance) P-C4' energy: -11.957 flat angles C4'-P-C4' energy: -10.727 flat angles P-C4'-P energy: -9.701 tors. eta vs tors. theta energy: -11.138 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -118.926612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.926612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.926612 (E_RNA) where: Base-Base interactions energy: -65.455 where: short stacking energy: -32.316 Base-Backbone interact. energy: -0.098 local terms energy: -53.373287 where: bonds (distance) C4'-P energy: -10.090 bonds (distance) P-C4' energy: -16.192 flat angles C4'-P-C4' energy: -14.163 flat angles P-C4'-P energy: -9.950 tors. eta vs tors. theta energy: -2.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -242.626824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.626824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.916423 (E_RNA) where: Base-Base interactions energy: -173.652 where: short stacking energy: -69.434 Base-Backbone interact. energy: 0.638 local terms energy: -70.902547 where: bonds (distance) C4'-P energy: -15.454 bonds (distance) P-C4' energy: -17.594 flat angles C4'-P-C4' energy: -13.455 flat angles P-C4'-P energy: -8.890 tors. eta vs tors. theta energy: -15.508 Dist. restrs. and SS energy: 1.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -225.065907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.065907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.833516 (E_RNA) where: Base-Base interactions energy: -156.719 where: short stacking energy: -57.265 Base-Backbone interact. energy: 0.457 local terms energy: -70.571203 where: bonds (distance) C4'-P energy: -17.227 bonds (distance) P-C4' energy: -14.941 flat angles C4'-P-C4' energy: -14.188 flat angles P-C4'-P energy: -11.361 tors. eta vs tors. theta energy: -12.854 Dist. restrs. and SS energy: 1.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -168.099234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.099234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.099234 (E_RNA) where: Base-Base interactions energy: -103.716 where: short stacking energy: -49.307 Base-Backbone interact. energy: -1.135 local terms energy: -63.247419 where: bonds (distance) C4'-P energy: -10.992 bonds (distance) P-C4' energy: -15.001 flat angles C4'-P-C4' energy: -16.670 flat angles P-C4'-P energy: -11.038 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: 4, replica: 3 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -180.399046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.399046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.118032 (E_RNA) where: Base-Base interactions energy: -109.917 where: short stacking energy: -50.685 Base-Backbone interact. energy: -0.790 local terms energy: -71.410980 where: bonds (distance) C4'-P energy: -17.980 bonds (distance) P-C4' energy: -13.827 flat angles C4'-P-C4' energy: -14.412 flat angles P-C4'-P energy: -12.770 tors. eta vs tors. theta energy: -12.422 Dist. restrs. and SS energy: 1.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -177.086900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.086900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.329820 (E_RNA) where: Base-Base interactions energy: -124.071 where: short stacking energy: -40.012 Base-Backbone interact. energy: 0.357 local terms energy: -53.615763 where: bonds (distance) C4'-P energy: -11.321 bonds (distance) P-C4' energy: -14.580 flat angles C4'-P-C4' energy: -12.463 flat angles P-C4'-P energy: -9.142 tors. eta vs tors. theta energy: -6.110 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: 6, replica: 2 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -164.615037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.615037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.813718 (E_RNA) where: Base-Base interactions energy: -115.432 where: short stacking energy: -39.088 Base-Backbone interact. energy: -0.276 local terms energy: -49.106143 where: bonds (distance) C4'-P energy: -7.011 bonds (distance) P-C4' energy: -16.632 flat angles C4'-P-C4' energy: -7.471 flat angles P-C4'-P energy: -7.982 tors. eta vs tors. theta energy: -10.010 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: 7, replica: 7 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -144.292770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.292770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.319937 (E_RNA) where: Base-Base interactions energy: -82.699 where: short stacking energy: -43.790 Base-Backbone interact. energy: -0.138 local terms energy: -61.482413 where: bonds (distance) C4'-P energy: -15.138 bonds (distance) P-C4' energy: -15.412 flat angles C4'-P-C4' energy: -13.829 flat angles P-C4'-P energy: -11.286 tors. eta vs tors. theta energy: -5.818 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -136.256814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.256814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.256814 (E_RNA) where: Base-Base interactions energy: -79.890 where: short stacking energy: -36.776 Base-Backbone interact. energy: -0.404 local terms energy: -55.962852 where: bonds (distance) C4'-P energy: -15.245 bonds (distance) P-C4' energy: -15.222 flat angles C4'-P-C4' energy: -14.801 flat angles P-C4'-P energy: -6.419 tors. eta vs tors. theta energy: -4.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -133.812218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.812218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.865408 (E_RNA) where: Base-Base interactions energy: -81.423 where: short stacking energy: -37.759 Base-Backbone interact. energy: 0.879 local terms energy: -53.321648 where: bonds (distance) C4'-P energy: -14.644 bonds (distance) P-C4' energy: -15.170 flat angles C4'-P-C4' energy: -9.186 flat angles P-C4'-P energy: -10.235 tors. eta vs tors. theta energy: -4.086 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -146.020536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.020536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.033930 (E_RNA) where: Base-Base interactions energy: -85.138 where: short stacking energy: -48.443 Base-Backbone interact. energy: -0.050 local terms energy: -60.846515 where: bonds (distance) C4'-P energy: -15.747 bonds (distance) P-C4' energy: -11.960 flat angles C4'-P-C4' energy: -14.242 flat angles P-C4'-P energy: -4.543 tors. eta vs tors. theta energy: -14.354 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: 5 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -244.420679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.420679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.845985 (E_RNA) where: Base-Base interactions energy: -166.546 where: short stacking energy: -60.901 Base-Backbone interact. energy: -0.334 local terms energy: -78.965857 where: bonds (distance) C4'-P energy: -18.245 bonds (distance) P-C4' energy: -13.966 flat angles C4'-P-C4' energy: -17.349 flat angles P-C4'-P energy: -10.459 tors. eta vs tors. theta energy: -18.947 Dist. restrs. and SS energy: 1.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -237.818433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.818433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.640687 (E_RNA) where: Base-Base interactions energy: -168.413 where: short stacking energy: -60.646 Base-Backbone interact. energy: -0.819 local terms energy: -70.409456 where: bonds (distance) C4'-P energy: -12.926 bonds (distance) P-C4' energy: -17.312 flat angles C4'-P-C4' energy: -14.402 flat angles P-C4'-P energy: -9.900 tors. eta vs tors. theta energy: -15.869 Dist. restrs. and SS energy: 1.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -198.545174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.545174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.679796 (E_RNA) where: Base-Base interactions energy: -127.116 where: short stacking energy: -59.850 Base-Backbone interact. energy: -0.011 local terms energy: -72.553344 where: bonds (distance) C4'-P energy: -14.095 bonds (distance) P-C4' energy: -16.085 flat angles C4'-P-C4' energy: -13.538 flat angles P-C4'-P energy: -9.471 tors. eta vs tors. theta energy: -19.365 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -171.303066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.303066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.697288 (E_RNA) where: Base-Base interactions energy: -105.730 where: short stacking energy: -48.341 Base-Backbone interact. energy: 0.419 local terms energy: -66.386779 where: bonds (distance) C4'-P energy: -15.956 bonds (distance) P-C4' energy: -15.641 flat angles C4'-P-C4' energy: -16.487 flat angles P-C4'-P energy: -11.278 tors. eta vs tors. theta energy: -7.024 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -176.296818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.296818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.296818 (E_RNA) where: Base-Base interactions energy: -120.269 where: short stacking energy: -45.468 Base-Backbone interact. energy: -0.411 local terms energy: -55.616553 where: bonds (distance) C4'-P energy: -9.424 bonds (distance) P-C4' energy: -13.141 flat angles C4'-P-C4' energy: -14.649 flat angles P-C4'-P energy: -11.566 tors. eta vs tors. theta energy: -6.837 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: 8 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -153.816171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.816171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.816171 (E_RNA) where: Base-Base interactions energy: -91.568 where: short stacking energy: -46.564 Base-Backbone interact. energy: -0.096 local terms energy: -62.151735 where: bonds (distance) C4'-P energy: -14.106 bonds (distance) P-C4' energy: -18.788 flat angles C4'-P-C4' energy: -13.066 flat angles P-C4'-P energy: -6.328 tors. eta vs tors. theta energy: -9.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -136.098240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.098240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.155339 (E_RNA) where: Base-Base interactions energy: -82.162 where: short stacking energy: -39.860 Base-Backbone interact. energy: 0.083 local terms energy: -54.076991 where: bonds (distance) C4'-P energy: -13.261 bonds (distance) P-C4' energy: -13.112 flat angles C4'-P-C4' energy: -13.064 flat angles P-C4'-P energy: -7.950 tors. eta vs tors. theta energy: -6.690 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: 430 Temperature: 1.250000 Total energy: -131.587646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.587646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.587646 (E_RNA) where: Base-Base interactions energy: -78.158 where: short stacking energy: -36.785 Base-Backbone interact. energy: 2.313 local terms energy: -55.742769 where: bonds (distance) C4'-P energy: -13.945 bonds (distance) P-C4' energy: -11.384 flat angles C4'-P-C4' energy: -12.862 flat angles P-C4'-P energy: -12.792 tors. eta vs tors. theta energy: -4.759 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: 9, replica: 1 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -122.107411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.107411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.122574 (E_RNA) where: Base-Base interactions energy: -74.330 where: short stacking energy: -40.982 Base-Backbone interact. energy: -0.062 local terms energy: -47.730346 where: bonds (distance) C4'-P energy: -13.456 bonds (distance) P-C4' energy: -10.331 flat angles C4'-P-C4' energy: -8.241 flat angles P-C4'-P energy: -9.240 tors. eta vs tors. theta energy: -6.462 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: 10, replica: 4 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -123.262705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.262705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.602970 (E_RNA) where: Base-Base interactions energy: -63.962 where: short stacking energy: -27.793 Base-Backbone interact. energy: 0.019 local terms energy: -59.659782 where: bonds (distance) C4'-P energy: -13.778 bonds (distance) P-C4' energy: -14.055 flat angles C4'-P-C4' energy: -14.569 flat angles P-C4'-P energy: -7.800 tors. eta vs tors. theta energy: -9.457 Dist. restrs. and SS energy: 0.340 (S_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: 431 Temperature: 0.900000 Total energy: -239.193161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.193161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.941140 (E_RNA) where: Base-Base interactions energy: -170.524 where: short stacking energy: -65.456 Base-Backbone interact. energy: -0.273 local terms energy: -70.143969 where: bonds (distance) C4'-P energy: -16.624 bonds (distance) P-C4' energy: -13.053 flat angles C4'-P-C4' energy: -13.944 flat angles P-C4'-P energy: -12.048 tors. eta vs tors. theta energy: -14.476 Dist. restrs. and SS energy: 1.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -244.497262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.497262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.039462 (E_RNA) where: Base-Base interactions energy: -171.520 where: short stacking energy: -65.836 Base-Backbone interact. energy: -0.157 local terms energy: -74.362722 where: bonds (distance) C4'-P energy: -11.335 bonds (distance) P-C4' energy: -17.448 flat angles C4'-P-C4' energy: -16.240 flat angles P-C4'-P energy: -12.115 tors. eta vs tors. theta energy: -17.224 Dist. restrs. and SS energy: 1.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -199.042765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.042765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.042765 (E_RNA) where: Base-Base interactions energy: -118.261 where: short stacking energy: -59.952 Base-Backbone interact. energy: -0.003 local terms energy: -80.779150 where: bonds (distance) C4'-P energy: -17.194 bonds (distance) P-C4' energy: -17.631 flat angles C4'-P-C4' energy: -16.849 flat angles P-C4'-P energy: -7.964 tors. eta vs tors. theta energy: -21.141 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: 4, replica: 2 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -191.383446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.383446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.383446 (E_RNA) where: Base-Base interactions energy: -129.967 where: short stacking energy: -41.520 Base-Backbone interact. energy: 0.591 local terms energy: -62.008003 where: bonds (distance) C4'-P energy: -14.097 bonds (distance) P-C4' energy: -18.302 flat angles C4'-P-C4' energy: -12.642 flat angles P-C4'-P energy: -10.122 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: 5, replica: 10 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -157.477929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.477929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.279740 (E_RNA) where: Base-Base interactions energy: -90.261 where: short stacking energy: -44.757 Base-Backbone interact. energy: 0.282 local terms energy: -68.300750 where: bonds (distance) C4'-P energy: -16.342 bonds (distance) P-C4' energy: -13.332 flat angles C4'-P-C4' energy: -13.695 flat angles P-C4'-P energy: -11.830 tors. eta vs tors. theta energy: -13.102 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -160.552721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.552721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.552721 (E_RNA) where: Base-Base interactions energy: -98.397 where: short stacking energy: -43.871 Base-Backbone interact. energy: -0.130 local terms energy: -62.026069 where: bonds (distance) C4'-P energy: -11.175 bonds (distance) P-C4' energy: -17.744 flat angles C4'-P-C4' energy: -16.337 flat angles P-C4'-P energy: -7.411 tors. eta vs tors. theta energy: -9.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -139.481445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.481445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.548682 (E_RNA) where: Base-Base interactions energy: -79.554 where: short stacking energy: -38.765 Base-Backbone interact. energy: 2.121 local terms energy: -62.115565 where: bonds (distance) C4'-P energy: -15.136 bonds (distance) P-C4' energy: -17.245 flat angles C4'-P-C4' energy: -15.429 flat angles P-C4'-P energy: -7.994 tors. eta vs tors. theta energy: -6.311 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: 431 Temperature: 1.250000 Total energy: -112.552854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.552854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.555101 (E_RNA) where: Base-Base interactions energy: -57.468 where: short stacking energy: -33.713 Base-Backbone interact. energy: 0.928 local terms energy: -56.015208 where: bonds (distance) C4'-P energy: -15.293 bonds (distance) P-C4' energy: -14.540 flat angles C4'-P-C4' energy: -13.603 flat angles P-C4'-P energy: -9.400 tors. eta vs tors. theta energy: -3.180 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: 7 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -127.337044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.337044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.355855 (E_RNA) where: Base-Base interactions energy: -64.719 where: short stacking energy: -29.016 Base-Backbone interact. energy: -0.927 local terms energy: -61.709937 where: bonds (distance) C4'-P energy: -15.505 bonds (distance) P-C4' energy: -14.871 flat angles C4'-P-C4' energy: -14.161 flat angles P-C4'-P energy: -10.325 tors. eta vs tors. theta energy: -6.849 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -137.587825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.587825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.706898 (E_RNA) where: Base-Base interactions energy: -84.814 where: short stacking energy: -32.905 Base-Backbone interact. energy: -0.408 local terms energy: -52.484711 where: bonds (distance) C4'-P energy: -14.150 bonds (distance) P-C4' energy: -14.460 flat angles C4'-P-C4' energy: -11.336 flat angles P-C4'-P energy: -6.524 tors. eta vs tors. theta energy: -6.014 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: 9 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -237.497774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.497774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.657459 (E_RNA) where: Base-Base interactions energy: -167.806 where: short stacking energy: -65.986 Base-Backbone interact. energy: -0.247 local terms energy: -70.605058 where: bonds (distance) C4'-P energy: -15.952 bonds (distance) P-C4' energy: -14.966 flat angles C4'-P-C4' energy: -14.701 flat angles P-C4'-P energy: -9.586 tors. eta vs tors. theta energy: -15.400 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -237.057042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.057042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.992290 (E_RNA) where: Base-Base interactions energy: -162.884 where: short stacking energy: -65.790 Base-Backbone interact. energy: -0.085 local terms energy: -76.023604 where: bonds (distance) C4'-P energy: -16.843 bonds (distance) P-C4' energy: -17.352 flat angles C4'-P-C4' energy: -16.215 flat angles P-C4'-P energy: -10.990 tors. eta vs tors. theta energy: -14.625 Dist. restrs. and SS energy: 1.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -191.968790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.968790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.151069 (E_RNA) where: Base-Base interactions energy: -127.220 where: short stacking energy: -39.342 Base-Backbone interact. energy: -0.848 local terms energy: -64.083300 where: bonds (distance) C4'-P energy: -13.140 bonds (distance) P-C4' energy: -17.877 flat angles C4'-P-C4' energy: -12.454 flat angles P-C4'-P energy: -11.169 tors. eta vs tors. theta energy: -9.444 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: 4, replica: 3 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -191.700072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.700072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.741471 (E_RNA) where: Base-Base interactions energy: -116.865 where: short stacking energy: -55.910 Base-Backbone interact. energy: -0.913 local terms energy: -73.963239 where: bonds (distance) C4'-P energy: -15.990 bonds (distance) P-C4' energy: -15.338 flat angles C4'-P-C4' energy: -13.756 flat angles P-C4'-P energy: -11.859 tors. eta vs tors. theta energy: -17.020 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: 8 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -168.835878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.835878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.835878 (E_RNA) where: Base-Base interactions energy: -97.760 where: short stacking energy: -50.186 Base-Backbone interact. energy: -1.145 local terms energy: -69.931443 where: bonds (distance) C4'-P energy: -16.043 bonds (distance) P-C4' energy: -15.917 flat angles C4'-P-C4' energy: -12.437 flat angles P-C4'-P energy: -10.472 tors. eta vs tors. theta energy: -15.062 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: 6, replica: 10 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -149.246586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.246586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.415659 (E_RNA) where: Base-Base interactions energy: -91.029 where: short stacking energy: -46.077 Base-Backbone interact. energy: -0.101 local terms energy: -58.285937 where: bonds (distance) C4'-P energy: -13.932 bonds (distance) P-C4' energy: -7.778 flat angles C4'-P-C4' energy: -15.740 flat angles P-C4'-P energy: -9.922 tors. eta vs tors. theta energy: -10.913 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: 7, replica: 6 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -134.947702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.947702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.977534 (E_RNA) where: Base-Base interactions energy: -80.230 where: short stacking energy: -30.889 Base-Backbone interact. energy: -0.338 local terms energy: -54.409641 where: bonds (distance) C4'-P energy: -18.440 bonds (distance) P-C4' energy: -11.686 flat angles C4'-P-C4' energy: -12.332 flat angles P-C4'-P energy: -6.569 tors. eta vs tors. theta energy: -5.383 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: 1 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -144.027707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.027707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.321948 (E_RNA) where: Base-Base interactions energy: -82.030 where: short stacking energy: -42.553 Base-Backbone interact. energy: -1.329 local terms energy: -60.962249 where: bonds (distance) C4'-P energy: -14.217 bonds (distance) P-C4' energy: -14.774 flat angles C4'-P-C4' energy: -12.657 flat angles P-C4'-P energy: -11.981 tors. eta vs tors. theta energy: -7.333 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: 9, replica: 4 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -136.295064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.295064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.295064 (E_RNA) where: Base-Base interactions energy: -81.001 where: short stacking energy: -38.928 Base-Backbone interact. energy: -0.103 local terms energy: -55.190884 where: bonds (distance) C4'-P energy: -12.069 bonds (distance) P-C4' energy: -11.071 flat angles C4'-P-C4' energy: -13.464 flat angles P-C4'-P energy: -9.061 tors. eta vs tors. theta energy: -9.526 Dist. restrs. and SS energy: 0.000 (S_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: 432 Temperature: 1.350000 Total energy: -125.864140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.864140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.901337 (E_RNA) where: Base-Base interactions energy: -69.879 where: short stacking energy: -34.725 Base-Backbone interact. energy: -0.269 local terms energy: -55.753542 where: bonds (distance) C4'-P energy: -13.295 bonds (distance) P-C4' energy: -15.900 flat angles C4'-P-C4' energy: -12.943 flat angles P-C4'-P energy: -10.856 tors. eta vs tors. theta energy: -2.760 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: 9 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -228.736524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.736524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.189290 (E_RNA) where: Base-Base interactions energy: -157.502 where: short stacking energy: -57.325 Base-Backbone interact. energy: -0.412 local terms energy: -72.275738 where: bonds (distance) C4'-P energy: -16.055 bonds (distance) P-C4' energy: -13.752 flat angles C4'-P-C4' energy: -14.875 flat angles P-C4'-P energy: -9.760 tors. eta vs tors. theta energy: -17.834 Dist. restrs. and SS energy: 1.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -226.282786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.282786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.759634 (E_RNA) where: Base-Base interactions energy: -158.939 where: short stacking energy: -64.187 Base-Backbone interact. energy: -0.189 local terms energy: -68.631336 where: bonds (distance) C4'-P energy: -15.116 bonds (distance) P-C4' energy: -17.189 flat angles C4'-P-C4' energy: -17.185 flat angles P-C4'-P energy: -4.651 tors. eta vs tors. theta energy: -14.490 Dist. restrs. and SS energy: 1.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -195.531890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.531890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.531890 (E_RNA) where: Base-Base interactions energy: -131.696 where: short stacking energy: -59.464 Base-Backbone interact. energy: -0.337 local terms energy: -63.498994 where: bonds (distance) C4'-P energy: -14.904 bonds (distance) P-C4' energy: -16.181 flat angles C4'-P-C4' energy: -8.035 flat angles P-C4'-P energy: -8.520 tors. eta vs tors. theta energy: -15.859 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: 8 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -185.381489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.381489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.387223 (E_RNA) where: Base-Base interactions energy: -118.350 where: short stacking energy: -40.400 Base-Backbone interact. energy: -0.597 local terms energy: -66.439692 where: bonds (distance) C4'-P energy: -15.928 bonds (distance) P-C4' energy: -15.371 flat angles C4'-P-C4' energy: -17.210 flat angles P-C4'-P energy: -7.006 tors. eta vs tors. theta energy: -10.925 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: 3 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -169.107655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.107655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.125031 (E_RNA) where: Base-Base interactions energy: -105.691 where: short stacking energy: -51.670 Base-Backbone interact. energy: -0.193 local terms energy: -63.241082 where: bonds (distance) C4'-P energy: -14.151 bonds (distance) P-C4' energy: -15.218 flat angles C4'-P-C4' energy: -16.057 flat angles P-C4'-P energy: -9.397 tors. eta vs tors. theta energy: -8.418 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: 10 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -148.788483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.788483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.832280 (E_RNA) where: Base-Base interactions energy: -85.075 where: short stacking energy: -38.500 Base-Backbone interact. energy: -0.813 local terms energy: -62.943366 where: bonds (distance) C4'-P energy: -13.552 bonds (distance) P-C4' energy: -18.007 flat angles C4'-P-C4' energy: -14.913 flat angles P-C4'-P energy: -9.239 tors. eta vs tors. theta energy: -7.233 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: 6 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -151.530000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.530000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.530000 (E_RNA) where: Base-Base interactions energy: -92.260 where: short stacking energy: -52.803 Base-Backbone interact. energy: -0.106 local terms energy: -59.163284 where: bonds (distance) C4'-P energy: -15.298 bonds (distance) P-C4' energy: -9.832 flat angles C4'-P-C4' energy: -12.378 flat angles P-C4'-P energy: -10.253 tors. eta vs tors. theta energy: -11.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -155.207710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.207710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.207710 (E_RNA) where: Base-Base interactions energy: -99.830 where: short stacking energy: -43.379 Base-Backbone interact. energy: -0.436 local terms energy: -54.941151 where: bonds (distance) C4'-P energy: -15.802 bonds (distance) P-C4' energy: -15.943 flat angles C4'-P-C4' energy: -8.564 flat angles P-C4'-P energy: -6.265 tors. eta vs tors. theta energy: -8.368 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: 9, replica: 4 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -144.132531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.132531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.132531 (E_RNA) where: Base-Base interactions energy: -85.598 where: short stacking energy: -38.148 Base-Backbone interact. energy: 1.535 local terms energy: -60.070280 where: bonds (distance) C4'-P energy: -13.262 bonds (distance) P-C4' energy: -16.942 flat angles C4'-P-C4' energy: -14.635 flat angles P-C4'-P energy: -7.634 tors. eta vs tors. theta energy: -7.598 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: 10, replica: 7 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -136.882249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.882249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.999760 (E_RNA) where: Base-Base interactions energy: -86.955 where: short stacking energy: -34.274 Base-Backbone interact. energy: -0.232 local terms energy: -49.812808 where: bonds (distance) C4'-P energy: -13.889 bonds (distance) P-C4' energy: -7.753 flat angles C4'-P-C4' energy: -12.582 flat angles P-C4'-P energy: -8.052 tors. eta vs tors. theta energy: -7.536 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: 5 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -225.186468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.186468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.042999 (E_RNA) where: Base-Base interactions energy: -157.284 where: short stacking energy: -63.996 Base-Backbone interact. energy: -0.558 local terms energy: -68.201050 where: bonds (distance) C4'-P energy: -16.383 bonds (distance) P-C4' energy: -16.432 flat angles C4'-P-C4' energy: -14.222 flat angles P-C4'-P energy: -6.136 tors. eta vs tors. theta energy: -15.029 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -234.118151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.118151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.932097 (E_RNA) where: Base-Base interactions energy: -159.761 where: short stacking energy: -67.344 Base-Backbone interact. energy: -0.419 local terms energy: -75.751789 where: bonds (distance) C4'-P energy: -15.571 bonds (distance) P-C4' energy: -18.619 flat angles C4'-P-C4' energy: -12.780 flat angles P-C4'-P energy: -11.878 tors. eta vs tors. theta energy: -16.903 Dist. restrs. and SS energy: 1.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -205.019137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.019137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.019137 (E_RNA) where: Base-Base interactions energy: -144.997 where: short stacking energy: -61.322 Base-Backbone interact. energy: -0.211 local terms energy: -59.811632 where: bonds (distance) C4'-P energy: -14.344 bonds (distance) P-C4' energy: -13.955 flat angles C4'-P-C4' energy: -10.065 flat angles P-C4'-P energy: -9.628 tors. eta vs tors. theta energy: -11.820 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: 4, replica: 8 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -185.732995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.732995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.765695 (E_RNA) where: Base-Base interactions energy: -121.963 where: short stacking energy: -46.613 Base-Backbone interact. energy: -1.011 local terms energy: -62.792522 where: bonds (distance) C4'-P energy: -11.055 bonds (distance) P-C4' energy: -15.409 flat angles C4'-P-C4' energy: -15.378 flat angles P-C4'-P energy: -9.775 tors. eta vs tors. theta energy: -11.176 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: 3 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -190.000991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.000991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.051200 (E_RNA) where: Base-Base interactions energy: -118.221 where: short stacking energy: -51.495 Base-Backbone interact. energy: -1.207 local terms energy: -70.623354 where: bonds (distance) C4'-P energy: -15.353 bonds (distance) P-C4' energy: -15.732 flat angles C4'-P-C4' energy: -15.696 flat angles P-C4'-P energy: -12.264 tors. eta vs tors. theta energy: -11.578 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -143.104356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.104356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.104356 (E_RNA) where: Base-Base interactions energy: -97.568 where: short stacking energy: -53.890 Base-Backbone interact. energy: -0.086 local terms energy: -45.450204 where: bonds (distance) C4'-P energy: -8.984 bonds (distance) P-C4' energy: -8.946 flat angles C4'-P-C4' energy: -12.358 flat angles P-C4'-P energy: -7.244 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: 7, replica: 6 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -156.929898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.929898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.929898 (E_RNA) where: Base-Base interactions energy: -107.665 where: short stacking energy: -40.222 Base-Backbone interact. energy: -0.297 local terms energy: -48.968182 where: bonds (distance) C4'-P energy: -11.254 bonds (distance) P-C4' energy: -14.181 flat angles C4'-P-C4' energy: -11.599 flat angles P-C4'-P energy: -6.232 tors. eta vs tors. theta energy: -5.703 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: 8, replica: 1 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -143.247624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.247624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.489506 (E_RNA) where: Base-Base interactions energy: -87.200 where: short stacking energy: -41.884 Base-Backbone interact. energy: -0.131 local terms energy: -56.158540 where: bonds (distance) C4'-P energy: -11.071 bonds (distance) P-C4' energy: -14.695 flat angles C4'-P-C4' energy: -11.950 flat angles P-C4'-P energy: -8.119 tors. eta vs tors. theta energy: -10.323 Dist. restrs. and SS energy: 0.242 (S_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: 434 Temperature: 1.300000 Total energy: -144.471231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.471231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.520867 (E_RNA) where: Base-Base interactions energy: -82.545 where: short stacking energy: -49.965 Base-Backbone interact. energy: -0.123 local terms energy: -61.852808 where: bonds (distance) C4'-P energy: -15.500 bonds (distance) P-C4' energy: -13.981 flat angles C4'-P-C4' energy: -12.971 flat angles P-C4'-P energy: -7.053 tors. eta vs tors. theta energy: -12.347 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: 7 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -128.458640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.458640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.467599 (E_RNA) where: Base-Base interactions energy: -72.217 where: short stacking energy: -36.987 Base-Backbone interact. energy: -0.092 local terms energy: -56.158245 where: bonds (distance) C4'-P energy: -15.207 bonds (distance) P-C4' energy: -16.041 flat angles C4'-P-C4' energy: -9.595 flat angles P-C4'-P energy: -8.064 tors. eta vs tors. theta energy: -7.251 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: 435 Temperature: 0.900000 Total energy: -221.827057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.827057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.228261 (E_RNA) where: Base-Base interactions energy: -151.865 where: short stacking energy: -59.784 Base-Backbone interact. energy: -0.359 local terms energy: -71.004521 where: bonds (distance) C4'-P energy: -15.608 bonds (distance) P-C4' energy: -17.111 flat angles C4'-P-C4' energy: -13.298 flat angles P-C4'-P energy: -13.385 tors. eta vs tors. theta energy: -11.603 Dist. restrs. and SS energy: 1.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -232.038678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.038678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.360071 (E_RNA) where: Base-Base interactions energy: -160.270 where: short stacking energy: -56.769 Base-Backbone interact. energy: 0.067 local terms energy: -73.156399 where: bonds (distance) C4'-P energy: -13.450 bonds (distance) P-C4' energy: -19.585 flat angles C4'-P-C4' energy: -15.590 flat angles P-C4'-P energy: -9.266 tors. eta vs tors. theta energy: -15.266 Dist. restrs. and SS energy: 1.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -220.361735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.361735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.379894 (E_RNA) where: Base-Base interactions energy: -145.831 where: short stacking energy: -59.648 Base-Backbone interact. energy: -0.365 local terms energy: -74.183388 where: bonds (distance) C4'-P energy: -14.474 bonds (distance) P-C4' energy: -17.834 flat angles C4'-P-C4' energy: -14.412 flat angles P-C4'-P energy: -10.281 tors. eta vs tors. theta energy: -17.183 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: 435 Temperature: 1.050000 Total energy: -208.207815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.207815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.319769 (E_RNA) where: Base-Base interactions energy: -133.495 where: short stacking energy: -52.370 Base-Backbone interact. energy: -0.050 local terms energy: -74.775478 where: bonds (distance) C4'-P energy: -14.653 bonds (distance) P-C4' energy: -14.788 flat angles C4'-P-C4' energy: -16.488 flat angles P-C4'-P energy: -12.381 tors. eta vs tors. theta energy: -16.465 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: 8 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -189.020750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.020750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.384084 (E_RNA) where: Base-Base interactions energy: -128.003 where: short stacking energy: -39.663 Base-Backbone interact. energy: -0.282 local terms energy: -61.099026 where: bonds (distance) C4'-P energy: -18.523 bonds (distance) P-C4' energy: -17.855 flat angles C4'-P-C4' energy: -11.201 flat angles P-C4'-P energy: -7.978 tors. eta vs tors. theta energy: -5.542 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: 6 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -140.595413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.595413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.956977 (E_RNA) where: Base-Base interactions energy: -87.072 where: short stacking energy: -41.332 Base-Backbone interact. energy: 0.368 local terms energy: -54.253313 where: bonds (distance) C4'-P energy: -9.234 bonds (distance) P-C4' energy: -16.879 flat angles C4'-P-C4' energy: -10.691 flat angles P-C4'-P energy: -10.091 tors. eta vs tors. theta energy: -7.359 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: 7, replica: 10 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -139.760770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.760770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.940512 (E_RNA) where: Base-Base interactions energy: -76.317 where: short stacking energy: -40.404 Base-Backbone interact. energy: -0.553 local terms energy: -63.070501 where: bonds (distance) C4'-P energy: -16.246 bonds (distance) P-C4' energy: -17.699 flat angles C4'-P-C4' energy: -12.863 flat angles P-C4'-P energy: -6.333 tors. eta vs tors. theta energy: -9.929 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -146.762207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.762207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.975865 (E_RNA) where: Base-Base interactions energy: -89.920 where: short stacking energy: -39.985 Base-Backbone interact. energy: 0.319 local terms energy: -57.375474 where: bonds (distance) C4'-P energy: -15.508 bonds (distance) P-C4' energy: -13.620 flat angles C4'-P-C4' energy: -11.339 flat angles P-C4'-P energy: -7.623 tors. eta vs tors. theta energy: -9.285 Dist. restrs. and SS energy: 0.214 (S_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: 435 Temperature: 1.300000 Total energy: -139.406967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.406967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.406967 (E_RNA) where: Base-Base interactions energy: -89.910 where: short stacking energy: -40.677 Base-Backbone interact. energy: -0.317 local terms energy: -49.180565 where: bonds (distance) C4'-P energy: -12.271 bonds (distance) P-C4' energy: -16.282 flat angles C4'-P-C4' energy: -11.737 flat angles P-C4'-P energy: -0.642 tors. eta vs tors. theta energy: -8.249 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: 10, replica: 7 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -127.190079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.190079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.656063 (E_RNA) where: Base-Base interactions energy: -80.424 where: short stacking energy: -36.286 Base-Backbone interact. energy: 0.366 local terms energy: -47.597727 where: bonds (distance) C4'-P energy: -10.997 bonds (distance) P-C4' energy: -12.536 flat angles C4'-P-C4' energy: -12.801 flat angles P-C4'-P energy: -7.297 tors. eta vs tors. theta energy: -3.968 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: 1, replica: 9 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -228.276852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.276852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.759904 (E_RNA) where: Base-Base interactions energy: -155.087 where: short stacking energy: -63.268 Base-Backbone interact. energy: -0.407 local terms energy: -74.266287 where: bonds (distance) C4'-P energy: -12.934 bonds (distance) P-C4' energy: -18.468 flat angles C4'-P-C4' energy: -14.354 flat angles P-C4'-P energy: -10.110 tors. eta vs tors. theta energy: -18.400 Dist. restrs. and SS energy: 1.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -226.501102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.501102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.812221 (E_RNA) where: Base-Base interactions energy: -158.832 where: short stacking energy: -58.475 Base-Backbone interact. energy: -0.330 local terms energy: -68.650203 where: bonds (distance) C4'-P energy: -15.030 bonds (distance) P-C4' energy: -12.818 flat angles C4'-P-C4' energy: -16.033 flat angles P-C4'-P energy: -9.878 tors. eta vs tors. theta energy: -14.891 Dist. restrs. and SS energy: 1.311 (S_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: 436 Temperature: 1.000000 Total energy: -215.349762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.349762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.419174 (E_RNA) where: Base-Base interactions energy: -152.028 where: short stacking energy: -55.884 Base-Backbone interact. energy: -0.282 local terms energy: -63.109669 where: bonds (distance) C4'-P energy: -13.828 bonds (distance) P-C4' energy: -15.938 flat angles C4'-P-C4' energy: -10.762 flat angles P-C4'-P energy: -8.078 tors. eta vs tors. theta energy: -14.503 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: 2 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -205.868860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.868860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.880854 (E_RNA) where: Base-Base interactions energy: -137.876 where: short stacking energy: -53.008 Base-Backbone interact. energy: -0.821 local terms energy: -67.183253 where: bonds (distance) C4'-P energy: -13.067 bonds (distance) P-C4' energy: -15.476 flat angles C4'-P-C4' energy: -15.965 flat angles P-C4'-P energy: -9.005 tors. eta vs tors. theta energy: -13.670 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -194.706332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.706332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.755498 (E_RNA) where: Base-Base interactions energy: -141.417 where: short stacking energy: -48.942 Base-Backbone interact. energy: -0.540 local terms energy: -52.798545 where: bonds (distance) C4'-P energy: -13.703 bonds (distance) P-C4' energy: -14.499 flat angles C4'-P-C4' energy: -10.544 flat angles P-C4'-P energy: -6.219 tors. eta vs tors. theta energy: -7.833 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: 6 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -153.551127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.551127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.551127 (E_RNA) where: Base-Base interactions energy: -89.658 where: short stacking energy: -45.778 Base-Backbone interact. energy: -0.131 local terms energy: -63.761614 where: bonds (distance) C4'-P energy: -16.035 bonds (distance) P-C4' energy: -14.629 flat angles C4'-P-C4' energy: -16.878 flat angles P-C4'-P energy: -7.242 tors. eta vs tors. theta energy: -8.977 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: 7, replica: 1 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -148.628506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.628506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.724734 (E_RNA) where: Base-Base interactions energy: -83.178 where: short stacking energy: -42.124 Base-Backbone interact. energy: -0.056 local terms energy: -65.490732 where: bonds (distance) C4'-P energy: -13.378 bonds (distance) P-C4' energy: -18.630 flat angles C4'-P-C4' energy: -15.761 flat angles P-C4'-P energy: -8.483 tors. eta vs tors. theta energy: -9.238 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: 10 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -134.228319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.228319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.277146 (E_RNA) where: Base-Base interactions energy: -85.227 where: short stacking energy: -33.802 Base-Backbone interact. energy: -1.311 local terms energy: -47.739494 where: bonds (distance) C4'-P energy: -13.480 bonds (distance) P-C4' energy: -15.101 flat angles C4'-P-C4' energy: -6.026 flat angles P-C4'-P energy: -8.012 tors. eta vs tors. theta energy: -5.120 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: 7 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -123.184037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.184037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.184037 (E_RNA) where: Base-Base interactions energy: -76.506 where: short stacking energy: -33.891 Base-Backbone interact. energy: -0.542 local terms energy: -46.135382 where: bonds (distance) C4'-P energy: -8.923 bonds (distance) P-C4' energy: -13.065 flat angles C4'-P-C4' energy: -12.756 flat angles P-C4'-P energy: -9.121 tors. eta vs tors. theta energy: -2.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -124.461592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.461592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.461592 (E_RNA) where: Base-Base interactions energy: -76.924 where: short stacking energy: -29.772 Base-Backbone interact. energy: -0.084 local terms energy: -47.453352 where: bonds (distance) C4'-P energy: -14.205 bonds (distance) P-C4' energy: -10.394 flat angles C4'-P-C4' energy: -10.497 flat angles P-C4'-P energy: -7.181 tors. eta vs tors. theta energy: -5.177 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: 1, replica: 9 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -223.626042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.626042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.668488 (E_RNA) where: Base-Base interactions energy: -156.467 where: short stacking energy: -67.137 Base-Backbone interact. energy: -0.347 local terms energy: -67.854404 where: bonds (distance) C4'-P energy: -12.268 bonds (distance) P-C4' energy: -14.921 flat angles C4'-P-C4' energy: -13.053 flat angles P-C4'-P energy: -13.360 tors. eta vs tors. theta energy: -14.252 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -214.862311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.862311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.393411 (E_RNA) where: Base-Base interactions energy: -146.275 where: short stacking energy: -57.661 Base-Backbone interact. energy: -0.105 local terms energy: -70.012853 where: bonds (distance) C4'-P energy: -14.730 bonds (distance) P-C4' energy: -15.821 flat angles C4'-P-C4' energy: -16.152 flat angles P-C4'-P energy: -9.608 tors. eta vs tors. theta energy: -13.703 Dist. restrs. and SS energy: 1.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -223.137664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.137664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.201633 (E_RNA) where: Base-Base interactions energy: -160.383 where: short stacking energy: -64.775 Base-Backbone interact. energy: -0.183 local terms energy: -63.635464 where: bonds (distance) C4'-P energy: -9.831 bonds (distance) P-C4' energy: -12.942 flat angles C4'-P-C4' energy: -16.698 flat angles P-C4'-P energy: -9.758 tors. eta vs tors. theta energy: -14.406 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -199.859229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.859229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.149472 (E_RNA) where: Base-Base interactions energy: -136.896 where: short stacking energy: -53.090 Base-Backbone interact. energy: 1.600 local terms energy: -64.853177 where: bonds (distance) C4'-P energy: -15.519 bonds (distance) P-C4' energy: -10.910 flat angles C4'-P-C4' energy: -16.518 flat angles P-C4'-P energy: -10.533 tors. eta vs tors. theta energy: -11.374 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: 5, replica: 8 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -203.696388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.696388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.696388 (E_RNA) where: Base-Base interactions energy: -135.075 where: short stacking energy: -48.828 Base-Backbone interact. energy: 1.538 local terms energy: -70.159259 where: bonds (distance) C4'-P energy: -17.215 bonds (distance) P-C4' energy: -16.808 flat angles C4'-P-C4' energy: -18.607 flat angles P-C4'-P energy: -9.057 tors. eta vs tors. theta energy: -8.472 Dist. restrs. and SS energy: 0.000 (S_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: 437 Temperature: 1.150000 Total energy: -154.464189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.464189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.464189 (E_RNA) where: Base-Base interactions energy: -85.676 where: short stacking energy: -40.882 Base-Backbone interact. energy: 0.074 local terms energy: -68.862462 where: bonds (distance) C4'-P energy: -11.799 bonds (distance) P-C4' energy: -16.702 flat angles C4'-P-C4' energy: -15.061 flat angles P-C4'-P energy: -11.946 tors. eta vs tors. theta energy: -13.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -147.248856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.248856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.272311 (E_RNA) where: Base-Base interactions energy: -85.015 where: short stacking energy: -41.508 Base-Backbone interact. energy: -0.055 local terms energy: -62.202460 where: bonds (distance) C4'-P energy: -14.386 bonds (distance) P-C4' energy: -17.012 flat angles C4'-P-C4' energy: -13.089 flat angles P-C4'-P energy: -9.546 tors. eta vs tors. theta energy: -8.169 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: 7 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -132.830156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.830156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.908202 (E_RNA) where: Base-Base interactions energy: -80.442 where: short stacking energy: -40.260 Base-Backbone interact. energy: -0.335 local terms energy: -52.131300 where: bonds (distance) C4'-P energy: -16.648 bonds (distance) P-C4' energy: -10.657 flat angles C4'-P-C4' energy: -16.988 flat angles P-C4'-P energy: -7.961 tors. eta vs tors. theta energy: 0.122 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: 10 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -132.910484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.910484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.974364 (E_RNA) where: Base-Base interactions energy: -88.018 where: short stacking energy: -37.481 Base-Backbone interact. energy: -0.021 local terms energy: -44.936007 where: bonds (distance) C4'-P energy: -13.932 bonds (distance) P-C4' energy: -12.248 flat angles C4'-P-C4' energy: -10.563 flat angles P-C4'-P energy: -3.582 tors. eta vs tors. theta energy: -4.611 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: 4 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -135.258789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.258789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.275848 (E_RNA) where: Base-Base interactions energy: -80.987 where: short stacking energy: -37.423 Base-Backbone interact. energy: 0.313 local terms energy: -54.601438 where: bonds (distance) C4'-P energy: -13.894 bonds (distance) P-C4' energy: -16.397 flat angles C4'-P-C4' energy: -9.531 flat angles P-C4'-P energy: -8.964 tors. eta vs tors. theta energy: -5.815 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -219.716268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.716268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.716268 (E_RNA) where: Base-Base interactions energy: -157.346 where: short stacking energy: -55.003 Base-Backbone interact. energy: -0.320 local terms energy: -62.049926 where: bonds (distance) C4'-P energy: -16.247 bonds (distance) P-C4' energy: -12.927 flat angles C4'-P-C4' energy: -15.403 flat angles P-C4'-P energy: -5.246 tors. eta vs tors. theta energy: -12.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -232.091523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.091523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.602305 (E_RNA) where: Base-Base interactions energy: -159.358 where: short stacking energy: -63.823 Base-Backbone interact. energy: -0.741 local terms energy: -73.502711 where: bonds (distance) C4'-P energy: -16.114 bonds (distance) P-C4' energy: -17.619 flat angles C4'-P-C4' energy: -15.376 flat angles P-C4'-P energy: -9.834 tors. eta vs tors. theta energy: -14.561 Dist. restrs. and SS energy: 1.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -198.857625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.857625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.857625 (E_RNA) where: Base-Base interactions energy: -131.572 where: short stacking energy: -48.021 Base-Backbone interact. energy: -0.098 local terms energy: -67.187997 where: bonds (distance) C4'-P energy: -14.189 bonds (distance) P-C4' energy: -16.178 flat angles C4'-P-C4' energy: -18.070 flat angles P-C4'-P energy: -9.475 tors. eta vs tors. theta energy: -9.277 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: 4, replica: 5 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -219.018470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.018470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.381970 (E_RNA) where: Base-Base interactions energy: -151.470 where: short stacking energy: -61.674 Base-Backbone interact. energy: 1.260 local terms energy: -70.172423 where: bonds (distance) C4'-P energy: -13.858 bonds (distance) P-C4' energy: -17.435 flat angles C4'-P-C4' energy: -13.604 flat angles P-C4'-P energy: -10.948 tors. eta vs tors. theta energy: -14.328 Dist. restrs. and SS energy: 1.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -173.106683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.106683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.178852 (E_RNA) where: Base-Base interactions energy: -109.094 where: short stacking energy: -51.613 Base-Backbone interact. energy: 0.819 local terms energy: -64.903194 where: bonds (distance) C4'-P energy: -16.523 bonds (distance) P-C4' energy: -14.330 flat angles C4'-P-C4' energy: -13.878 flat angles P-C4'-P energy: -9.353 tors. eta vs tors. theta energy: -10.819 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: 438 Temperature: 1.150000 Total energy: -157.628554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.628554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.628554 (E_RNA) where: Base-Base interactions energy: -91.450 where: short stacking energy: -50.457 Base-Backbone interact. energy: 0.785 local terms energy: -66.964064 where: bonds (distance) C4'-P energy: -17.571 bonds (distance) P-C4' energy: -18.186 flat angles C4'-P-C4' energy: -13.145 flat angles P-C4'-P energy: -9.515 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: 7, replica: 7 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -149.979891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.979891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.161289 (E_RNA) where: Base-Base interactions energy: -89.041 where: short stacking energy: -48.676 Base-Backbone interact. energy: -0.425 local terms energy: -60.695023 where: bonds (distance) C4'-P energy: -14.087 bonds (distance) P-C4' energy: -11.415 flat angles C4'-P-C4' energy: -16.050 flat angles P-C4'-P energy: -7.970 tors. eta vs tors. theta energy: -11.173 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: 6 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -148.870380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.870380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.953473 (E_RNA) where: Base-Base interactions energy: -90.922 where: short stacking energy: -39.265 Base-Backbone interact. energy: -0.072 local terms energy: -57.958911 where: bonds (distance) C4'-P energy: -11.336 bonds (distance) P-C4' energy: -11.760 flat angles C4'-P-C4' energy: -14.716 flat angles P-C4'-P energy: -10.119 tors. eta vs tors. theta energy: -10.027 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: 438 Temperature: 1.300000 Total energy: -139.613373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.613373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.613373 (E_RNA) where: Base-Base interactions energy: -79.493 where: short stacking energy: -45.408 Base-Backbone interact. energy: -0.195 local terms energy: -59.924952 where: bonds (distance) C4'-P energy: -12.612 bonds (distance) P-C4' energy: -12.466 flat angles C4'-P-C4' energy: -14.950 flat angles P-C4'-P energy: -7.794 tors. eta vs tors. theta energy: -12.103 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: 10 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -122.836671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.836671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.961364 (E_RNA) where: Base-Base interactions energy: -73.364 where: short stacking energy: -36.609 Base-Backbone interact. energy: 0.213 local terms energy: -49.810659 where: bonds (distance) C4'-P energy: -11.306 bonds (distance) P-C4' energy: -16.075 flat angles C4'-P-C4' energy: -16.045 flat angles P-C4'-P energy: -6.221 tors. eta vs tors. theta energy: -0.163 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: 1, replica: 3 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -225.403819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.403819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.403819 (E_RNA) where: Base-Base interactions energy: -162.501 where: short stacking energy: -52.444 Base-Backbone interact. energy: -0.414 local terms energy: -62.488318 where: bonds (distance) C4'-P energy: -13.476 bonds (distance) P-C4' energy: -10.822 flat angles C4'-P-C4' energy: -14.020 flat angles P-C4'-P energy: -10.343 tors. eta vs tors. theta energy: -13.828 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: 2, replica: 9 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -235.679098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.679098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.095222 (E_RNA) where: Base-Base interactions energy: -162.186 where: short stacking energy: -59.140 Base-Backbone interact. energy: -0.490 local terms energy: -74.419225 where: bonds (distance) C4'-P energy: -18.246 bonds (distance) P-C4' energy: -15.948 flat angles C4'-P-C4' energy: -14.734 flat angles P-C4'-P energy: -8.292 tors. eta vs tors. theta energy: -17.199 Dist. restrs. and SS energy: 1.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -202.012620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.012620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.019663 (E_RNA) where: Base-Base interactions energy: -142.734 where: short stacking energy: -53.673 Base-Backbone interact. energy: -0.704 local terms energy: -58.581736 where: bonds (distance) C4'-P energy: -12.694 bonds (distance) P-C4' energy: -14.276 flat angles C4'-P-C4' energy: -12.464 flat angles P-C4'-P energy: -8.621 tors. eta vs tors. theta energy: -10.527 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: 5 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -222.049933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.049933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.435275 (E_RNA) where: Base-Base interactions energy: -149.350 where: short stacking energy: -61.945 Base-Backbone interact. energy: 0.059 local terms energy: -74.143637 where: bonds (distance) C4'-P energy: -13.552 bonds (distance) P-C4' energy: -16.476 flat angles C4'-P-C4' energy: -18.068 flat angles P-C4'-P energy: -9.423 tors. eta vs tors. theta energy: -16.624 Dist. restrs. and SS energy: 1.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -160.900394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.900394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.986060 (E_RNA) where: Base-Base interactions energy: -98.335 where: short stacking energy: -45.785 Base-Backbone interact. energy: -0.101 local terms energy: -62.549799 where: bonds (distance) C4'-P energy: -16.751 bonds (distance) P-C4' energy: -13.359 flat angles C4'-P-C4' energy: -15.821 flat angles P-C4'-P energy: -6.011 tors. eta vs tors. theta energy: -10.608 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: 439 Temperature: 1.150000 Total energy: -161.444542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.444542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.444542 (E_RNA) where: Base-Base interactions energy: -97.961 where: short stacking energy: -45.995 Base-Backbone interact. energy: -0.837 local terms energy: -62.646482 where: bonds (distance) C4'-P energy: -16.316 bonds (distance) P-C4' energy: -17.148 flat angles C4'-P-C4' energy: -14.907 flat angles P-C4'-P energy: -7.072 tors. eta vs tors. theta energy: -7.202 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: 7, replica: 7 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -155.125972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.125972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.125972 (E_RNA) where: Base-Base interactions energy: -93.948 where: short stacking energy: -49.289 Base-Backbone interact. energy: -0.137 local terms energy: -61.041215 where: bonds (distance) C4'-P energy: -13.613 bonds (distance) P-C4' energy: -17.122 flat angles C4'-P-C4' energy: -15.359 flat angles P-C4'-P energy: -4.833 tors. eta vs tors. theta energy: -10.114 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: 6 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -152.682549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.682549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.812130 (E_RNA) where: Base-Base interactions energy: -88.127 where: short stacking energy: -45.693 Base-Backbone interact. energy: -0.805 local terms energy: -63.881028 where: bonds (distance) C4'-P energy: -16.726 bonds (distance) P-C4' energy: -17.029 flat angles C4'-P-C4' energy: -10.817 flat angles P-C4'-P energy: -10.234 tors. eta vs tors. theta energy: -9.074 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: 4 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -131.754392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.754392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.754392 (E_RNA) where: Base-Base interactions energy: -72.768 where: short stacking energy: -36.261 Base-Backbone interact. energy: -0.170 local terms energy: -58.815859 where: bonds (distance) C4'-P energy: -15.914 bonds (distance) P-C4' energy: -10.141 flat angles C4'-P-C4' energy: -14.597 flat angles P-C4'-P energy: -9.458 tors. eta vs tors. theta energy: -8.705 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: 10 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -121.452885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.452885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.857632 (E_RNA) where: Base-Base interactions energy: -66.780 where: short stacking energy: -28.315 Base-Backbone interact. energy: -0.037 local terms energy: -55.040062 where: bonds (distance) C4'-P energy: -13.547 bonds (distance) P-C4' energy: -13.594 flat angles C4'-P-C4' energy: -14.762 flat angles P-C4'-P energy: -11.287 tors. eta vs tors. theta energy: -1.850 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -228.259953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.259953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.657369 (E_RNA) where: Base-Base interactions energy: -158.849 where: short stacking energy: -64.052 Base-Backbone interact. energy: -0.200 local terms energy: -70.608078 where: bonds (distance) C4'-P energy: -11.070 bonds (distance) P-C4' energy: -17.051 flat angles C4'-P-C4' energy: -16.972 flat angles P-C4'-P energy: -10.831 tors. eta vs tors. theta energy: -14.684 Dist. restrs. and SS energy: 1.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -212.442843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.442843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.442843 (E_RNA) where: Base-Base interactions energy: -147.169 where: short stacking energy: -43.079 Base-Backbone interact. energy: -1.082 local terms energy: -64.192065 where: bonds (distance) C4'-P energy: -15.414 bonds (distance) P-C4' energy: -17.480 flat angles C4'-P-C4' energy: -15.098 flat angles P-C4'-P energy: -8.067 tors. eta vs tors. theta energy: -8.134 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: 3, replica: 5 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -213.383412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.383412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.369484 (E_RNA) where: Base-Base interactions energy: -136.841 where: short stacking energy: -51.856 Base-Backbone interact. energy: -0.133 local terms energy: -77.395288 where: bonds (distance) C4'-P energy: -16.159 bonds (distance) P-C4' energy: -17.070 flat angles C4'-P-C4' energy: -14.912 flat angles P-C4'-P energy: -12.747 tors. eta vs tors. theta energy: -16.507 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -212.874518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.874518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.892961 (E_RNA) where: Base-Base interactions energy: -143.050 where: short stacking energy: -57.633 Base-Backbone interact. energy: -0.493 local terms energy: -69.350165 where: bonds (distance) C4'-P energy: -11.113 bonds (distance) P-C4' energy: -15.216 flat angles C4'-P-C4' energy: -15.923 flat angles P-C4'-P energy: -13.509 tors. eta vs tors. theta energy: -13.590 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: 1 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -164.911892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.911892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.928667 (E_RNA) where: Base-Base interactions energy: -100.731 where: short stacking energy: -50.674 Base-Backbone interact. energy: -0.111 local terms energy: -64.086291 where: bonds (distance) C4'-P energy: -12.466 bonds (distance) P-C4' energy: -14.107 flat angles C4'-P-C4' energy: -11.994 flat angles P-C4'-P energy: -11.527 tors. eta vs tors. theta energy: -13.992 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: 8 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -170.819917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.819917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.848496 (E_RNA) where: Base-Base interactions energy: -104.639 where: short stacking energy: -47.578 Base-Backbone interact. energy: -0.401 local terms energy: -65.808507 where: bonds (distance) C4'-P energy: -14.728 bonds (distance) P-C4' energy: -16.942 flat angles C4'-P-C4' energy: -15.245 flat angles P-C4'-P energy: -7.334 tors. eta vs tors. theta energy: -11.560 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: 6 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -159.705866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.705866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.281552 (E_RNA) where: Base-Base interactions energy: -96.668 where: short stacking energy: -46.802 Base-Backbone interact. energy: -0.179 local terms energy: -64.434031 where: bonds (distance) C4'-P energy: -14.876 bonds (distance) P-C4' energy: -12.264 flat angles C4'-P-C4' energy: -18.917 flat angles P-C4'-P energy: -8.476 tors. eta vs tors. theta energy: -9.901 Dist. restrs. and SS energy: 1.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -115.817984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.817984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.907497 (E_RNA) where: Base-Base interactions energy: -67.008 where: short stacking energy: -31.728 Base-Backbone interact. energy: -0.041 local terms energy: -48.859136 where: bonds (distance) C4'-P energy: -11.472 bonds (distance) P-C4' energy: -11.475 flat angles C4'-P-C4' energy: -10.156 flat angles P-C4'-P energy: -10.797 tors. eta vs tors. theta energy: -4.960 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: 9, replica: 10 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -133.555281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.555281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.429043 (E_RNA) where: Base-Base interactions energy: -71.223 where: short stacking energy: -30.252 Base-Backbone interact. energy: -0.296 local terms energy: -62.909616 where: bonds (distance) C4'-P energy: -16.532 bonds (distance) P-C4' energy: -15.459 flat angles C4'-P-C4' energy: -16.387 flat angles P-C4'-P energy: -5.915 tors. eta vs tors. theta energy: -8.617 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -136.807426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.807426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.834903 (E_RNA) where: Base-Base interactions energy: -76.690 where: short stacking energy: -31.894 Base-Backbone interact. energy: -0.212 local terms energy: -59.932949 where: bonds (distance) C4'-P energy: -16.424 bonds (distance) P-C4' energy: -11.881 flat angles C4'-P-C4' energy: -15.485 flat angles P-C4'-P energy: -9.457 tors. eta vs tors. theta energy: -6.687 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: 9 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -233.082803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.082803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.205540 (E_RNA) where: Base-Base interactions energy: -157.191 where: short stacking energy: -64.476 Base-Backbone interact. energy: -0.181 local terms energy: -76.833716 where: bonds (distance) C4'-P energy: -16.552 bonds (distance) P-C4' energy: -18.971 flat angles C4'-P-C4' energy: -15.394 flat angles P-C4'-P energy: -8.303 tors. eta vs tors. theta energy: -17.613 Dist. restrs. and SS energy: 1.123 (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: 5 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -227.699425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.699425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.808537 (E_RNA) where: Base-Base interactions energy: -167.776 where: short stacking energy: -48.211 Base-Backbone interact. energy: 0.611 local terms energy: -62.642843 where: bonds (distance) C4'-P energy: -14.441 bonds (distance) P-C4' energy: -13.252 flat angles C4'-P-C4' energy: -12.727 flat angles P-C4'-P energy: -11.711 tors. eta vs tors. theta energy: -10.511 Dist. restrs. and SS energy: 2.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -191.595240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.595240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.597805 (E_RNA) where: Base-Base interactions energy: -130.446 where: short stacking energy: -42.170 Base-Backbone interact. energy: -0.196 local terms energy: -60.954897 where: bonds (distance) C4'-P energy: -12.666 bonds (distance) P-C4' energy: -13.834 flat angles C4'-P-C4' energy: -15.497 flat angles P-C4'-P energy: -11.591 tors. eta vs tors. theta energy: -7.368 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: 441 Temperature: 1.050000 Total energy: -207.887781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.887781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.128647 (E_RNA) where: Base-Base interactions energy: -148.325 where: short stacking energy: -51.294 Base-Backbone interact. energy: -0.821 local terms energy: -58.982784 where: bonds (distance) C4'-P energy: -13.391 bonds (distance) P-C4' energy: -13.745 flat angles C4'-P-C4' energy: -14.261 flat angles P-C4'-P energy: -8.854 tors. eta vs tors. theta energy: -8.732 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -176.495668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.495668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.893885 (E_RNA) where: Base-Base interactions energy: -101.339 where: short stacking energy: -57.816 Base-Backbone interact. energy: -0.045 local terms energy: -76.509828 where: bonds (distance) C4'-P energy: -12.400 bonds (distance) P-C4' energy: -17.699 flat angles C4'-P-C4' energy: -18.037 flat angles P-C4'-P energy: -11.584 tors. eta vs tors. theta energy: -16.790 Dist. restrs. and SS energy: 1.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -162.258797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.258797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.304109 (E_RNA) where: Base-Base interactions energy: -97.735 where: short stacking energy: -52.036 Base-Backbone interact. energy: 0.018 local terms energy: -64.586792 where: bonds (distance) C4'-P energy: -9.816 bonds (distance) P-C4' energy: -12.411 flat angles C4'-P-C4' energy: -16.529 flat angles P-C4'-P energy: -9.335 tors. eta vs tors. theta energy: -16.495 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -149.489698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.489698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.489698 (E_RNA) where: Base-Base interactions energy: -89.250 where: short stacking energy: -48.061 Base-Backbone interact. energy: -0.132 local terms energy: -60.107089 where: bonds (distance) C4'-P energy: -14.155 bonds (distance) P-C4' energy: -11.243 flat angles C4'-P-C4' energy: -13.836 flat angles P-C4'-P energy: -7.962 tors. eta vs tors. theta energy: -12.911 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: 8, replica: 10 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -143.598676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.598676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.353580 (E_RNA) where: Base-Base interactions energy: -84.199 where: short stacking energy: -32.908 Base-Backbone interact. energy: -0.141 local terms energy: -60.013945 where: bonds (distance) C4'-P energy: -13.972 bonds (distance) P-C4' energy: -13.362 flat angles C4'-P-C4' energy: -15.733 flat angles P-C4'-P energy: -8.077 tors. eta vs tors. theta energy: -8.870 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -127.375954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.375954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.598314 (E_RNA) where: Base-Base interactions energy: -70.200 where: short stacking energy: -36.123 Base-Backbone interact. energy: -0.010 local terms energy: -57.388481 where: bonds (distance) C4'-P energy: -13.493 bonds (distance) P-C4' energy: -14.285 flat angles C4'-P-C4' energy: -11.424 flat angles P-C4'-P energy: -6.324 tors. eta vs tors. theta energy: -11.862 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -129.747558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.747558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.535697 (E_RNA) where: Base-Base interactions energy: -72.785 where: short stacking energy: -37.141 Base-Backbone interact. energy: -0.400 local terms energy: -57.350613 where: bonds (distance) C4'-P energy: -13.050 bonds (distance) P-C4' energy: -16.001 flat angles C4'-P-C4' energy: -14.189 flat angles P-C4'-P energy: -8.572 tors. eta vs tors. theta energy: -5.540 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -237.535969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.535969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.221303 (E_RNA) where: Base-Base interactions energy: -164.872 where: short stacking energy: -57.182 Base-Backbone interact. energy: -0.464 local terms energy: -73.884762 where: bonds (distance) C4'-P energy: -13.543 bonds (distance) P-C4' energy: -18.898 flat angles C4'-P-C4' energy: -14.614 flat angles P-C4'-P energy: -11.057 tors. eta vs tors. theta energy: -15.773 Dist. restrs. and SS energy: 1.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -227.179926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.179926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.360823 (E_RNA) where: Base-Base interactions energy: -154.016 where: short stacking energy: -63.560 Base-Backbone interact. energy: -0.894 local terms energy: -73.450766 where: bonds (distance) C4'-P energy: -16.346 bonds (distance) P-C4' energy: -18.644 flat angles C4'-P-C4' energy: -11.140 flat angles P-C4'-P energy: -10.753 tors. eta vs tors. theta energy: -16.568 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -217.350676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.350676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.374146 (E_RNA) where: Base-Base interactions energy: -141.987 where: short stacking energy: -61.694 Base-Backbone interact. energy: -0.242 local terms energy: -75.144506 where: bonds (distance) C4'-P energy: -15.833 bonds (distance) P-C4' energy: -17.283 flat angles C4'-P-C4' energy: -16.833 flat angles P-C4'-P energy: -8.512 tors. eta vs tors. theta energy: -16.683 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: 442 Temperature: 1.050000 Total energy: -194.314594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.314594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.314594 (E_RNA) where: Base-Base interactions energy: -126.613 where: short stacking energy: -52.027 Base-Backbone interact. energy: -0.167 local terms energy: -67.534516 where: bonds (distance) C4'-P energy: -16.196 bonds (distance) P-C4' energy: -17.545 flat angles C4'-P-C4' energy: -15.412 flat angles P-C4'-P energy: -4.513 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: 5, replica: 1 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -186.006804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.006804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.238348 (E_RNA) where: Base-Base interactions energy: -106.723 where: short stacking energy: -50.061 Base-Backbone interact. energy: -0.864 local terms energy: -79.651182 where: bonds (distance) C4'-P energy: -16.183 bonds (distance) P-C4' energy: -18.852 flat angles C4'-P-C4' energy: -15.654 flat angles P-C4'-P energy: -15.726 tors. eta vs tors. theta energy: -13.237 Dist. restrs. and SS energy: 1.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -156.118630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.118630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.118630 (E_RNA) where: Base-Base interactions energy: -90.577 where: short stacking energy: -41.137 Base-Backbone interact. energy: -0.173 local terms energy: -65.368472 where: bonds (distance) C4'-P energy: -16.747 bonds (distance) P-C4' energy: -17.781 flat angles C4'-P-C4' energy: -9.470 flat angles P-C4'-P energy: -10.676 tors. eta vs tors. theta energy: -10.695 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: 7, replica: 8 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -152.059205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.059205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.072003 (E_RNA) where: Base-Base interactions energy: -91.946 where: short stacking energy: -40.059 Base-Backbone interact. energy: -0.171 local terms energy: -59.954633 where: bonds (distance) C4'-P energy: -14.934 bonds (distance) P-C4' energy: -17.399 flat angles C4'-P-C4' energy: -16.226 flat angles P-C4'-P energy: -2.495 tors. eta vs tors. theta energy: -8.901 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: 442 Temperature: 1.250000 Total energy: -134.733381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.733381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.761183 (E_RNA) where: Base-Base interactions energy: -81.363 where: short stacking energy: -38.970 Base-Backbone interact. energy: -0.053 local terms energy: -53.345595 where: bonds (distance) C4'-P energy: -13.630 bonds (distance) P-C4' energy: -13.251 flat angles C4'-P-C4' energy: -13.240 flat angles P-C4'-P energy: -4.824 tors. eta vs tors. theta energy: -8.402 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: 4 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -133.570033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.570033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.141754 (E_RNA) where: Base-Base interactions energy: -74.879 where: short stacking energy: -36.340 Base-Backbone interact. energy: -0.190 local terms energy: -59.072429 where: bonds (distance) C4'-P energy: -13.806 bonds (distance) P-C4' energy: -15.338 flat angles C4'-P-C4' energy: -11.451 flat angles P-C4'-P energy: -7.929 tors. eta vs tors. theta energy: -10.549 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: 10, replica: 7 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -126.557343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.557343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.682789 (E_RNA) where: Base-Base interactions energy: -76.330 where: short stacking energy: -33.896 Base-Backbone interact. energy: -0.194 local terms energy: -51.158634 where: bonds (distance) C4'-P energy: -9.672 bonds (distance) P-C4' energy: -13.983 flat angles C4'-P-C4' energy: -10.846 flat angles P-C4'-P energy: -7.297 tors. eta vs tors. theta energy: -9.360 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -217.470188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.470188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.254189 (E_RNA) where: Base-Base interactions energy: -145.089 where: short stacking energy: -60.582 Base-Backbone interact. energy: -0.636 local terms energy: -73.528843 where: bonds (distance) C4'-P energy: -17.259 bonds (distance) P-C4' energy: -16.558 flat angles C4'-P-C4' energy: -14.530 flat angles P-C4'-P energy: -12.388 tors. eta vs tors. theta energy: -12.794 Dist. restrs. and SS energy: 1.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -213.642220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.642220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.650077 (E_RNA) where: Base-Base interactions energy: -146.449 where: short stacking energy: -61.204 Base-Backbone interact. energy: -0.394 local terms energy: -66.806782 where: bonds (distance) C4'-P energy: -14.303 bonds (distance) P-C4' energy: -15.638 flat angles C4'-P-C4' energy: -16.360 flat angles P-C4'-P energy: -5.259 tors. eta vs tors. theta energy: -15.246 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: 443 Temperature: 1.000000 Total energy: -226.228501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.228501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.429411 (E_RNA) where: Base-Base interactions energy: -154.263 where: short stacking energy: -61.375 Base-Backbone interact. energy: -0.380 local terms energy: -72.786767 where: bonds (distance) C4'-P energy: -12.698 bonds (distance) P-C4' energy: -18.045 flat angles C4'-P-C4' energy: -18.338 flat angles P-C4'-P energy: -8.188 tors. eta vs tors. theta energy: -15.518 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -195.765812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.765812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.554010 (E_RNA) where: Base-Base interactions energy: -129.091 where: short stacking energy: -66.443 Base-Backbone interact. energy: -0.149 local terms energy: -68.313974 where: bonds (distance) C4'-P energy: -16.097 bonds (distance) P-C4' energy: -15.680 flat angles C4'-P-C4' energy: -11.587 flat angles P-C4'-P energy: -7.796 tors. eta vs tors. theta energy: -17.155 Dist. restrs. and SS energy: 1.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -186.657830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.657830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.250762 (E_RNA) where: Base-Base interactions energy: -125.001 where: short stacking energy: -52.639 Base-Backbone interact. energy: -0.472 local terms energy: -62.777398 where: bonds (distance) C4'-P energy: -11.594 bonds (distance) P-C4' energy: -16.381 flat angles C4'-P-C4' energy: -15.724 flat angles P-C4'-P energy: -11.214 tors. eta vs tors. theta energy: -7.865 Dist. restrs. and SS energy: 1.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -161.971908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.971908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.010987 (E_RNA) where: Base-Base interactions energy: -101.011 where: short stacking energy: -51.931 Base-Backbone interact. energy: -0.154 local terms energy: -60.846632 where: bonds (distance) C4'-P energy: -13.600 bonds (distance) P-C4' energy: -14.402 flat angles C4'-P-C4' energy: -14.242 flat angles P-C4'-P energy: -6.019 tors. eta vs tors. theta energy: -12.585 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -147.883774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.883774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.373574 (E_RNA) where: Base-Base interactions energy: -94.148 where: short stacking energy: -38.849 Base-Backbone interact. energy: -0.637 local terms energy: -54.587761 where: bonds (distance) C4'-P energy: -13.409 bonds (distance) P-C4' energy: -13.314 flat angles C4'-P-C4' energy: -11.767 flat angles P-C4'-P energy: -9.750 tors. eta vs tors. theta energy: -6.348 Dist. restrs. and SS energy: 1.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -159.289194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.289194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.293241 (E_RNA) where: Base-Base interactions energy: -91.634 where: short stacking energy: -49.484 Base-Backbone interact. energy: -0.208 local terms energy: -67.450933 where: bonds (distance) C4'-P energy: -14.949 bonds (distance) P-C4' energy: -14.915 flat angles C4'-P-C4' energy: -15.461 flat angles P-C4'-P energy: -12.130 tors. eta vs tors. theta energy: -9.996 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: 443 Temperature: 1.300000 Total energy: -155.051334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.051334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.126532 (E_RNA) where: Base-Base interactions energy: -99.880 where: short stacking energy: -40.628 Base-Backbone interact. energy: -0.064 local terms energy: -55.182819 where: bonds (distance) C4'-P energy: -14.019 bonds (distance) P-C4' energy: -13.457 flat angles C4'-P-C4' energy: -15.968 flat angles P-C4'-P energy: -2.870 tors. eta vs tors. theta energy: -8.869 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -147.396303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.396303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.516836 (E_RNA) where: Base-Base interactions energy: -94.476 where: short stacking energy: -50.630 Base-Backbone interact. energy: -0.302 local terms energy: -52.738328 where: bonds (distance) C4'-P energy: -15.615 bonds (distance) P-C4' energy: -4.449 flat angles C4'-P-C4' energy: -9.939 flat angles P-C4'-P energy: -12.237 tors. eta vs tors. theta energy: -10.499 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: 1, replica: 5 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -233.067563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.067563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.382577 (E_RNA) where: Base-Base interactions energy: -164.163 where: short stacking energy: -54.932 Base-Backbone interact. energy: -0.253 local terms energy: -69.966671 where: bonds (distance) C4'-P energy: -18.353 bonds (distance) P-C4' energy: -14.588 flat angles C4'-P-C4' energy: -16.679 flat angles P-C4'-P energy: -8.299 tors. eta vs tors. theta energy: -12.048 Dist. restrs. and SS energy: 1.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -211.778804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.778804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.778804 (E_RNA) where: Base-Base interactions energy: -148.259 where: short stacking energy: -64.968 Base-Backbone interact. energy: -0.459 local terms energy: -63.061319 where: bonds (distance) C4'-P energy: -15.289 bonds (distance) P-C4' energy: -9.365 flat angles C4'-P-C4' energy: -14.152 flat angles P-C4'-P energy: -8.074 tors. eta vs tors. theta energy: -16.181 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: 3, replica: 1 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -185.286956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.286956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.386577 (E_RNA) where: Base-Base interactions energy: -120.060 where: short stacking energy: -55.898 Base-Backbone interact. energy: 0.429 local terms energy: -67.755286 where: bonds (distance) C4'-P energy: -12.039 bonds (distance) P-C4' energy: -18.358 flat angles C4'-P-C4' energy: -16.079 flat angles P-C4'-P energy: -7.130 tors. eta vs tors. theta energy: -14.150 Dist. restrs. and SS energy: 2.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -221.108211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.108211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.722656 (E_RNA) where: Base-Base interactions energy: -154.520 where: short stacking energy: -57.876 Base-Backbone interact. energy: -0.265 local terms energy: -67.937531 where: bonds (distance) C4'-P energy: -12.715 bonds (distance) P-C4' energy: -16.139 flat angles C4'-P-C4' energy: -16.581 flat angles P-C4'-P energy: -11.074 tors. eta vs tors. theta energy: -11.429 Dist. restrs. and SS energy: 1.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -197.220983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.220983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.099052 (E_RNA) where: Base-Base interactions energy: -132.582 where: short stacking energy: -46.897 Base-Backbone interact. energy: -0.664 local terms energy: -64.853879 where: bonds (distance) C4'-P energy: -13.713 bonds (distance) P-C4' energy: -17.501 flat angles C4'-P-C4' energy: -14.397 flat angles P-C4'-P energy: -4.630 tors. eta vs tors. theta energy: -14.612 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -134.911804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.911804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.911804 (E_RNA) where: Base-Base interactions energy: -68.802 where: short stacking energy: -30.852 Base-Backbone interact. energy: -0.079 local terms energy: -66.031062 where: bonds (distance) C4'-P energy: -17.311 bonds (distance) P-C4' energy: -17.181 flat angles C4'-P-C4' energy: -17.167 flat angles P-C4'-P energy: -8.503 tors. eta vs tors. theta energy: -5.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -142.382654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.382654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.443869 (E_RNA) where: Base-Base interactions energy: -80.607 where: short stacking energy: -42.220 Base-Backbone interact. energy: -0.254 local terms energy: -61.582685 where: bonds (distance) C4'-P energy: -15.592 bonds (distance) P-C4' energy: -14.549 flat angles C4'-P-C4' energy: -15.894 flat angles P-C4'-P energy: -8.136 tors. eta vs tors. theta energy: -7.412 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: 6 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -125.317689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.317689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.317689 (E_RNA) where: Base-Base interactions energy: -74.094 where: short stacking energy: -34.619 Base-Backbone interact. energy: -0.113 local terms energy: -51.109967 where: bonds (distance) C4'-P energy: -10.459 bonds (distance) P-C4' energy: -14.549 flat angles C4'-P-C4' energy: -14.726 flat angles P-C4'-P energy: -6.645 tors. eta vs tors. theta energy: -4.731 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: 9, replica: 7 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -130.350356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.350356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.350356 (E_RNA) where: Base-Base interactions energy: -77.691 where: short stacking energy: -37.801 Base-Backbone interact. energy: -0.149 local terms energy: -52.509896 where: bonds (distance) C4'-P energy: -5.718 bonds (distance) P-C4' energy: -16.435 flat angles C4'-P-C4' energy: -14.554 flat angles P-C4'-P energy: -8.145 tors. eta vs tors. theta energy: -7.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -124.284026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.284026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.284026 (E_RNA) where: Base-Base interactions energy: -78.586 where: short stacking energy: -30.093 Base-Backbone interact. energy: 0.162 local terms energy: -45.860048 where: bonds (distance) C4'-P energy: -11.812 bonds (distance) P-C4' energy: -12.532 flat angles C4'-P-C4' energy: -14.336 flat angles P-C4'-P energy: -6.808 tors. eta vs tors. theta energy: -0.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -234.928385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.928385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.568155 (E_RNA) where: Base-Base interactions energy: -166.872 where: short stacking energy: -64.620 Base-Backbone interact. energy: 0.370 local terms energy: -70.065979 where: bonds (distance) C4'-P energy: -14.941 bonds (distance) P-C4' energy: -15.095 flat angles C4'-P-C4' energy: -13.059 flat angles P-C4'-P energy: -12.013 tors. eta vs tors. theta energy: -14.958 Dist. restrs. and SS energy: 1.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -211.256209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.256209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.256209 (E_RNA) where: Base-Base interactions energy: -138.243 where: short stacking energy: -61.478 Base-Backbone interact. energy: 1.197 local terms energy: -74.210363 where: bonds (distance) C4'-P energy: -13.895 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -15.470 flat angles P-C4'-P energy: -10.916 tors. eta vs tors. theta energy: -18.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -191.648413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.648413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.958257 (E_RNA) where: Base-Base interactions energy: -121.734 where: short stacking energy: -52.852 Base-Backbone interact. energy: -0.143 local terms energy: -70.080420 where: bonds (distance) C4'-P energy: -18.799 bonds (distance) P-C4' energy: -16.279 flat angles C4'-P-C4' energy: -17.748 flat angles P-C4'-P energy: -9.075 tors. eta vs tors. theta energy: -8.179 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -220.964746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.964746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.928353 (E_RNA) where: Base-Base interactions energy: -151.372 where: short stacking energy: -65.406 Base-Backbone interact. energy: -0.176 local terms energy: -70.379998 where: bonds (distance) C4'-P energy: -14.399 bonds (distance) P-C4' energy: -14.997 flat angles C4'-P-C4' energy: -15.868 flat angles P-C4'-P energy: -10.090 tors. eta vs tors. theta energy: -15.026 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -178.666625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.666625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.672234 (E_RNA) where: Base-Base interactions energy: -115.743 where: short stacking energy: -53.812 Base-Backbone interact. energy: 0.670 local terms energy: -63.598936 where: bonds (distance) C4'-P energy: -14.975 bonds (distance) P-C4' energy: -7.970 flat angles C4'-P-C4' energy: -17.012 flat angles P-C4'-P energy: -9.704 tors. eta vs tors. theta energy: -13.939 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -145.330857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.330857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.574705 (E_RNA) where: Base-Base interactions energy: -87.638 where: short stacking energy: -38.554 Base-Backbone interact. energy: -0.161 local terms energy: -57.775767 where: bonds (distance) C4'-P energy: -14.233 bonds (distance) P-C4' energy: -17.245 flat angles C4'-P-C4' energy: -11.236 flat angles P-C4'-P energy: -7.454 tors. eta vs tors. theta energy: -7.608 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: 7, replica: 8 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -128.950544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.950544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.960936 (E_RNA) where: Base-Base interactions energy: -73.839 where: short stacking energy: -37.422 Base-Backbone interact. energy: -0.103 local terms energy: -55.018525 where: bonds (distance) C4'-P energy: -13.899 bonds (distance) P-C4' energy: -14.930 flat angles C4'-P-C4' energy: -13.882 flat angles P-C4'-P energy: -8.000 tors. eta vs tors. theta energy: -4.308 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: 7 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -146.891407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.891407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.238489 (E_RNA) where: Base-Base interactions energy: -87.620 where: short stacking energy: -42.533 Base-Backbone interact. energy: -0.096 local terms energy: -59.522146 where: bonds (distance) C4'-P energy: -13.074 bonds (distance) P-C4' energy: -13.797 flat angles C4'-P-C4' energy: -16.113 flat angles P-C4'-P energy: -10.472 tors. eta vs tors. theta energy: -6.066 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -116.854947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.854947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.054734 (E_RNA) where: Base-Base interactions energy: -57.792 where: short stacking energy: -27.058 Base-Backbone interact. energy: -0.084 local terms energy: -59.178118 where: bonds (distance) C4'-P energy: -12.519 bonds (distance) P-C4' energy: -17.619 flat angles C4'-P-C4' energy: -13.095 flat angles P-C4'-P energy: -9.811 tors. eta vs tors. theta energy: -6.134 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: 10, replica: 10 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -122.718191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.718191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.758929 (E_RNA) where: Base-Base interactions energy: -74.960 where: short stacking energy: -36.704 Base-Backbone interact. energy: -0.518 local terms energy: -47.280400 where: bonds (distance) C4'-P energy: -8.822 bonds (distance) P-C4' energy: -16.671 flat angles C4'-P-C4' energy: -11.448 flat angles P-C4'-P energy: -4.534 tors. eta vs tors. theta energy: -5.805 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: 5 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -237.295516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.295516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.045369 (E_RNA) where: Base-Base interactions energy: -165.677 where: short stacking energy: -63.470 Base-Backbone interact. energy: -0.493 local terms energy: -72.875276 where: bonds (distance) C4'-P energy: -14.511 bonds (distance) P-C4' energy: -17.992 flat angles C4'-P-C4' energy: -12.681 flat angles P-C4'-P energy: -12.462 tors. eta vs tors. theta energy: -15.229 Dist. restrs. and SS energy: 1.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -207.375109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.375109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.430751 (E_RNA) where: Base-Base interactions energy: -133.420 where: short stacking energy: -64.727 Base-Backbone interact. energy: -0.266 local terms energy: -73.745591 where: bonds (distance) C4'-P energy: -17.301 bonds (distance) P-C4' energy: -14.765 flat angles C4'-P-C4' energy: -16.031 flat angles P-C4'-P energy: -10.517 tors. eta vs tors. theta energy: -15.131 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: 9 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -235.209268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.209268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.676998 (E_RNA) where: Base-Base interactions energy: -164.752 where: short stacking energy: -67.342 Base-Backbone interact. energy: 0.767 local terms energy: -72.692509 where: bonds (distance) C4'-P energy: -13.444 bonds (distance) P-C4' energy: -17.322 flat angles C4'-P-C4' energy: -16.595 flat angles P-C4'-P energy: -9.233 tors. eta vs tors. theta energy: -16.098 Dist. restrs. and SS energy: 1.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -192.285416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.285416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.285416 (E_RNA) where: Base-Base interactions energy: -130.519 where: short stacking energy: -53.924 Base-Backbone interact. energy: 0.507 local terms energy: -62.273787 where: bonds (distance) C4'-P energy: -7.264 bonds (distance) P-C4' energy: -16.889 flat angles C4'-P-C4' energy: -15.616 flat angles P-C4'-P energy: -14.149 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: 5, replica: 4 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -151.178137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.178137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.327821 (E_RNA) where: Base-Base interactions energy: -86.395 where: short stacking energy: -45.180 Base-Backbone interact. energy: -0.077 local terms energy: -65.855606 where: bonds (distance) C4'-P energy: -14.126 bonds (distance) P-C4' energy: -15.980 flat angles C4'-P-C4' energy: -10.320 flat angles P-C4'-P energy: -13.470 tors. eta vs tors. theta energy: -11.961 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -150.159584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.159584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.164567 (E_RNA) where: Base-Base interactions energy: -96.043 where: short stacking energy: -33.070 Base-Backbone interact. energy: 0.301 local terms energy: -54.422895 where: bonds (distance) C4'-P energy: -14.653 bonds (distance) P-C4' energy: -16.386 flat angles C4'-P-C4' energy: -13.174 flat angles P-C4'-P energy: -9.637 tors. eta vs tors. theta energy: -0.573 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: 446 Temperature: 1.200000 Total energy: -146.672049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.672049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.872961 (E_RNA) where: Base-Base interactions energy: -90.201 where: short stacking energy: -46.025 Base-Backbone interact. energy: -0.337 local terms energy: -56.334822 where: bonds (distance) C4'-P energy: -5.781 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -14.299 flat angles P-C4'-P energy: -8.534 tors. eta vs tors. theta energy: -8.679 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: 8, replica: 8 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -140.486740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.486740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.516413 (E_RNA) where: Base-Base interactions energy: -87.262 where: short stacking energy: -34.064 Base-Backbone interact. energy: -0.934 local terms energy: -52.320250 where: bonds (distance) C4'-P energy: -13.965 bonds (distance) P-C4' energy: -16.340 flat angles C4'-P-C4' energy: -14.895 flat angles P-C4'-P energy: -4.477 tors. eta vs tors. theta energy: -2.643 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: 446 Temperature: 1.300000 Total energy: -149.191311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.191311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.191311 (E_RNA) where: Base-Base interactions energy: -86.012 where: short stacking energy: -43.457 Base-Backbone interact. energy: -0.119 local terms energy: -63.060510 where: bonds (distance) C4'-P energy: -16.424 bonds (distance) P-C4' energy: -17.387 flat angles C4'-P-C4' energy: -11.144 flat angles P-C4'-P energy: -6.132 tors. eta vs tors. theta energy: -11.974 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: 10, replica: 6 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -118.845280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.845280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.845280 (E_RNA) where: Base-Base interactions energy: -61.604 where: short stacking energy: -34.016 Base-Backbone interact. energy: -0.227 local terms energy: -57.013882 where: bonds (distance) C4'-P energy: -14.073 bonds (distance) P-C4' energy: -12.709 flat angles C4'-P-C4' energy: -15.543 flat angles P-C4'-P energy: -7.631 tors. eta vs tors. theta energy: -7.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -241.976979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.976979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.467519 (E_RNA) where: Base-Base interactions energy: -169.822 where: short stacking energy: -60.773 Base-Backbone interact. energy: 0.623 local terms energy: -75.268951 where: bonds (distance) C4'-P energy: -16.176 bonds (distance) P-C4' energy: -15.479 flat angles C4'-P-C4' energy: -18.385 flat angles P-C4'-P energy: -11.009 tors. eta vs tors. theta energy: -14.220 Dist. restrs. and SS energy: 2.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -231.092123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.092123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.004933 (E_RNA) where: Base-Base interactions energy: -161.907 where: short stacking energy: -61.428 Base-Backbone interact. energy: -0.599 local terms energy: -70.498315 where: bonds (distance) C4'-P energy: -15.166 bonds (distance) P-C4' energy: -13.570 flat angles C4'-P-C4' energy: -12.588 flat angles P-C4'-P energy: -11.152 tors. eta vs tors. theta energy: -18.023 Dist. restrs. and SS energy: 1.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -179.586759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.586759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.602925 (E_RNA) where: Base-Base interactions energy: -114.790 where: short stacking energy: -38.801 Base-Backbone interact. energy: 1.127 local terms energy: -65.939267 where: bonds (distance) C4'-P energy: -17.401 bonds (distance) P-C4' energy: -16.509 flat angles C4'-P-C4' energy: -15.182 flat angles P-C4'-P energy: -6.982 tors. eta vs tors. theta energy: -9.866 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -171.499424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.499424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.237716 (E_RNA) where: Base-Base interactions energy: -99.166 where: short stacking energy: -58.195 Base-Backbone interact. energy: -0.004 local terms energy: -74.067741 where: bonds (distance) C4'-P energy: -16.113 bonds (distance) P-C4' energy: -13.312 flat angles C4'-P-C4' energy: -13.504 flat angles P-C4'-P energy: -12.576 tors. eta vs tors. theta energy: -18.564 Dist. restrs. and SS energy: 1.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -189.920296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.920296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.933909 (E_RNA) where: Base-Base interactions energy: -122.776 where: short stacking energy: -53.802 Base-Backbone interact. energy: -0.197 local terms energy: -66.961051 where: bonds (distance) C4'-P energy: -11.468 bonds (distance) P-C4' energy: -17.077 flat angles C4'-P-C4' energy: -15.033 flat angles P-C4'-P energy: -9.379 tors. eta vs tors. theta energy: -14.005 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -154.416330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.416330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.475369 (E_RNA) where: Base-Base interactions energy: -93.595 where: short stacking energy: -53.060 Base-Backbone interact. energy: -0.254 local terms energy: -60.626412 where: bonds (distance) C4'-P energy: -12.722 bonds (distance) P-C4' energy: -16.911 flat angles C4'-P-C4' energy: -12.402 flat angles P-C4'-P energy: -6.359 tors. eta vs tors. theta energy: -12.232 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: 7, replica: 7 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -147.342595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.342595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.344940 (E_RNA) where: Base-Base interactions energy: -88.121 where: short stacking energy: -37.859 Base-Backbone interact. energy: -0.542 local terms energy: -58.682218 where: bonds (distance) C4'-P energy: -11.251 bonds (distance) P-C4' energy: -14.719 flat angles C4'-P-C4' energy: -17.341 flat angles P-C4'-P energy: -7.044 tors. eta vs tors. theta energy: -8.327 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -133.409049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.409049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.507247 (E_RNA) where: Base-Base interactions energy: -85.888 where: short stacking energy: -45.461 Base-Backbone interact. energy: -0.241 local terms energy: -47.378218 where: bonds (distance) C4'-P energy: -12.123 bonds (distance) P-C4' energy: -14.808 flat angles C4'-P-C4' energy: -5.894 flat angles P-C4'-P energy: -1.987 tors. eta vs tors. theta energy: -12.566 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -151.573665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.573665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.610033 (E_RNA) where: Base-Base interactions energy: -94.648 where: short stacking energy: -40.445 Base-Backbone interact. energy: 0.089 local terms energy: -57.051333 where: bonds (distance) C4'-P energy: -13.937 bonds (distance) P-C4' energy: -17.806 flat angles C4'-P-C4' energy: -11.449 flat angles P-C4'-P energy: -6.169 tors. eta vs tors. theta energy: -7.690 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: 6 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -114.184678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.184678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.184678 (E_RNA) where: Base-Base interactions energy: -51.092 where: short stacking energy: -20.993 Base-Backbone interact. energy: -0.084 local terms energy: -63.008340 where: bonds (distance) C4'-P energy: -13.602 bonds (distance) P-C4' energy: -13.772 flat angles C4'-P-C4' energy: -16.888 flat angles P-C4'-P energy: -11.834 tors. eta vs tors. theta energy: -6.912 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: 1, replica: 5 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -241.288616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.288616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.952983 (E_RNA) where: Base-Base interactions energy: -171.271 where: short stacking energy: -62.167 Base-Backbone interact. energy: 0.064 local terms energy: -71.745107 where: bonds (distance) C4'-P energy: -16.391 bonds (distance) P-C4' energy: -16.960 flat angles C4'-P-C4' energy: -18.315 flat angles P-C4'-P energy: -3.253 tors. eta vs tors. theta energy: -16.826 Dist. restrs. and SS energy: 1.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -226.581328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.581328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.016721 (E_RNA) where: Base-Base interactions energy: -157.773 where: short stacking energy: -56.628 Base-Backbone interact. energy: -0.395 local terms energy: -69.849420 where: bonds (distance) C4'-P energy: -15.774 bonds (distance) P-C4' energy: -14.359 flat angles C4'-P-C4' energy: -18.342 flat angles P-C4'-P energy: -7.167 tors. eta vs tors. theta energy: -14.207 Dist. restrs. and SS energy: 1.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -165.111090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.111090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.254499 (E_RNA) where: Base-Base interactions energy: -94.071 where: short stacking energy: -55.074 Base-Backbone interact. energy: -0.002 local terms energy: -72.181162 where: bonds (distance) C4'-P energy: -16.730 bonds (distance) P-C4' energy: -14.578 flat angles C4'-P-C4' energy: -11.583 flat angles P-C4'-P energy: -13.543 tors. eta vs tors. theta energy: -15.747 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -194.199519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.199519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.199519 (E_RNA) where: Base-Base interactions energy: -137.198 where: short stacking energy: -50.135 Base-Backbone interact. energy: -0.616 local terms energy: -56.385721 where: bonds (distance) C4'-P energy: -9.865 bonds (distance) P-C4' energy: -15.711 flat angles C4'-P-C4' energy: -11.506 flat angles P-C4'-P energy: -8.147 tors. eta vs tors. theta energy: -11.156 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: 5, replica: 3 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -173.479236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.479236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.596284 (E_RNA) where: Base-Base interactions energy: -101.312 where: short stacking energy: -60.152 Base-Backbone interact. energy: -0.079 local terms energy: -72.205590 where: bonds (distance) C4'-P energy: -15.866 bonds (distance) P-C4' energy: -16.538 flat angles C4'-P-C4' energy: -12.665 flat angles P-C4'-P energy: -10.525 tors. eta vs tors. theta energy: -16.611 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: 1 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -165.040321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.040321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.040321 (E_RNA) where: Base-Base interactions energy: -93.529 where: short stacking energy: -44.694 Base-Backbone interact. energy: -0.067 local terms energy: -71.444032 where: bonds (distance) C4'-P energy: -14.114 bonds (distance) P-C4' energy: -16.889 flat angles C4'-P-C4' energy: -16.074 flat angles P-C4'-P energy: -6.692 tors. eta vs tors. theta energy: -17.675 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: 7, replica: 7 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -143.266671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.266671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.882800 (E_RNA) where: Base-Base interactions energy: -85.535 where: short stacking energy: -35.372 Base-Backbone interact. energy: -0.135 local terms energy: -58.213154 where: bonds (distance) C4'-P energy: -15.484 bonds (distance) P-C4' energy: -15.881 flat angles C4'-P-C4' energy: -11.628 flat angles P-C4'-P energy: -9.734 tors. eta vs tors. theta energy: -5.486 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -146.282635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.282635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.283854 (E_RNA) where: Base-Base interactions energy: -93.254 where: short stacking energy: -36.650 Base-Backbone interact. energy: -0.718 local terms energy: -52.311798 where: bonds (distance) C4'-P energy: -14.987 bonds (distance) P-C4' energy: -15.616 flat angles C4'-P-C4' energy: -11.171 flat angles P-C4'-P energy: -6.347 tors. eta vs tors. theta energy: -4.190 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: 8 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -131.808853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.808853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.808853 (E_RNA) where: Base-Base interactions energy: -74.225 where: short stacking energy: -29.681 Base-Backbone interact. energy: -0.427 local terms energy: -57.156622 where: bonds (distance) C4'-P energy: -11.486 bonds (distance) P-C4' energy: -19.299 flat angles C4'-P-C4' energy: -12.626 flat angles P-C4'-P energy: -10.248 tors. eta vs tors. theta energy: -3.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -113.878551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.878551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.878551 (E_RNA) where: Base-Base interactions energy: -69.026 where: short stacking energy: -36.167 Base-Backbone interact. energy: -0.215 local terms energy: -44.636827 where: bonds (distance) C4'-P energy: -11.423 bonds (distance) P-C4' energy: -13.881 flat angles C4'-P-C4' energy: -13.561 flat angles P-C4'-P energy: -3.206 tors. eta vs tors. theta energy: -2.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -242.248711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.248711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.826281 (E_RNA) where: Base-Base interactions energy: -168.403 where: short stacking energy: -69.585 Base-Backbone interact. energy: -0.242 local terms energy: -75.180924 where: bonds (distance) C4'-P energy: -15.608 bonds (distance) P-C4' energy: -15.997 flat angles C4'-P-C4' energy: -14.819 flat angles P-C4'-P energy: -10.552 tors. eta vs tors. theta energy: -18.204 Dist. restrs. and SS energy: 1.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -228.399991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.399991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.036917 (E_RNA) where: Base-Base interactions energy: -153.929 where: short stacking energy: -62.877 Base-Backbone interact. energy: -0.320 local terms energy: -75.787733 where: bonds (distance) C4'-P energy: -16.345 bonds (distance) P-C4' energy: -16.843 flat angles C4'-P-C4' energy: -16.779 flat angles P-C4'-P energy: -10.676 tors. eta vs tors. theta energy: -15.145 Dist. restrs. and SS energy: 1.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -175.767278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.767278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.136248 (E_RNA) where: Base-Base interactions energy: -105.118 where: short stacking energy: -55.479 Base-Backbone interact. energy: -0.095 local terms energy: -70.923349 where: bonds (distance) C4'-P energy: -11.754 bonds (distance) P-C4' energy: -17.573 flat angles C4'-P-C4' energy: -13.734 flat angles P-C4'-P energy: -10.317 tors. eta vs tors. theta energy: -17.545 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -168.450771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.450771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.642884 (E_RNA) where: Base-Base interactions energy: -97.158 where: short stacking energy: -51.902 Base-Backbone interact. energy: -0.346 local terms energy: -72.139048 where: bonds (distance) C4'-P energy: -17.107 bonds (distance) P-C4' energy: -14.303 flat angles C4'-P-C4' energy: -15.887 flat angles P-C4'-P energy: -13.231 tors. eta vs tors. theta energy: -11.611 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -180.341310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.341310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.352924 (E_RNA) where: Base-Base interactions energy: -121.303 where: short stacking energy: -46.648 Base-Backbone interact. energy: 0.517 local terms energy: -59.566680 where: bonds (distance) C4'-P energy: -15.021 bonds (distance) P-C4' energy: -13.965 flat angles C4'-P-C4' energy: -15.470 flat angles P-C4'-P energy: -8.126 tors. eta vs tors. theta energy: -6.985 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: 7 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -153.177264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.177264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.709379 (E_RNA) where: Base-Base interactions energy: -87.958 where: short stacking energy: -44.469 Base-Backbone interact. energy: -0.322 local terms energy: -65.429357 where: bonds (distance) C4'-P energy: -12.330 bonds (distance) P-C4' energy: -17.753 flat angles C4'-P-C4' energy: -16.404 flat angles P-C4'-P energy: -10.194 tors. eta vs tors. theta energy: -8.748 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -150.765948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.765948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.765948 (E_RNA) where: Base-Base interactions energy: -92.896 where: short stacking energy: -44.786 Base-Backbone interact. energy: -0.185 local terms energy: -57.684724 where: bonds (distance) C4'-P energy: -9.609 bonds (distance) P-C4' energy: -12.060 flat angles C4'-P-C4' energy: -13.889 flat angles P-C4'-P energy: -10.668 tors. eta vs tors. theta energy: -11.460 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: 8, replica: 8 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -145.057671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.057671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.296518 (E_RNA) where: Base-Base interactions energy: -81.593 where: short stacking energy: -44.752 Base-Backbone interact. energy: -0.398 local terms energy: -64.305258 where: bonds (distance) C4'-P energy: -16.436 bonds (distance) P-C4' energy: -16.041 flat angles C4'-P-C4' energy: -11.989 flat angles P-C4'-P energy: -7.427 tors. eta vs tors. theta energy: -12.411 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -122.072065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.072065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.072065 (E_RNA) where: Base-Base interactions energy: -72.537 where: short stacking energy: -41.909 Base-Backbone interact. energy: -0.595 local terms energy: -48.940023 where: bonds (distance) C4'-P energy: -5.681 bonds (distance) P-C4' energy: -11.882 flat angles C4'-P-C4' energy: -16.215 flat angles P-C4'-P energy: -8.781 tors. eta vs tors. theta energy: -6.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -112.665169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.665169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.928589 (E_RNA) where: Base-Base interactions energy: -58.967 where: short stacking energy: -27.440 Base-Backbone interact. energy: -0.816 local terms energy: -53.146234 where: bonds (distance) C4'-P energy: -14.660 bonds (distance) P-C4' energy: -14.477 flat angles C4'-P-C4' energy: -5.498 flat angles P-C4'-P energy: -12.348 tors. eta vs tors. theta energy: -6.164 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: 1, replica: 5 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -241.187843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.187843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.718596 (E_RNA) where: Base-Base interactions energy: -174.083 where: short stacking energy: -61.538 Base-Backbone interact. energy: 0.989 local terms energy: -69.624306 where: bonds (distance) C4'-P energy: -15.169 bonds (distance) P-C4' energy: -14.263 flat angles C4'-P-C4' energy: -15.690 flat angles P-C4'-P energy: -8.082 tors. eta vs tors. theta energy: -16.420 Dist. restrs. and SS energy: 1.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -235.153898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.153898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.840234 (E_RNA) where: Base-Base interactions energy: -163.511 where: short stacking energy: -68.246 Base-Backbone interact. energy: -0.362 local terms energy: -72.967557 where: bonds (distance) C4'-P energy: -16.853 bonds (distance) P-C4' energy: -14.324 flat angles C4'-P-C4' energy: -16.157 flat angles P-C4'-P energy: -10.979 tors. eta vs tors. theta energy: -14.653 Dist. restrs. and SS energy: 1.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -173.615530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.615530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.711368 (E_RNA) where: Base-Base interactions energy: -110.980 where: short stacking energy: -56.892 Base-Backbone interact. energy: -0.076 local terms energy: -63.655481 where: bonds (distance) C4'-P energy: -17.194 bonds (distance) P-C4' energy: -10.398 flat angles C4'-P-C4' energy: -12.988 flat angles P-C4'-P energy: -9.703 tors. eta vs tors. theta energy: -13.373 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -171.449836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.449836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.555565 (E_RNA) where: Base-Base interactions energy: -106.104 where: short stacking energy: -52.382 Base-Backbone interact. energy: -0.078 local terms energy: -65.373045 where: bonds (distance) C4'-P energy: -13.572 bonds (distance) P-C4' energy: -17.026 flat angles C4'-P-C4' energy: -12.835 flat angles P-C4'-P energy: -10.720 tors. eta vs tors. theta energy: -11.221 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: 7 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -160.531196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.531196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.542104 (E_RNA) where: Base-Base interactions energy: -92.761 where: short stacking energy: -53.132 Base-Backbone interact. energy: -0.162 local terms energy: -67.619025 where: bonds (distance) C4'-P energy: -15.182 bonds (distance) P-C4' energy: -12.717 flat angles C4'-P-C4' energy: -13.850 flat angles P-C4'-P energy: -11.638 tors. eta vs tors. theta energy: -14.232 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: 2 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -162.835454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.835454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.975473 (E_RNA) where: Base-Base interactions energy: -107.731 where: short stacking energy: -30.010 Base-Backbone interact. energy: -0.213 local terms energy: -56.030542 where: bonds (distance) C4'-P energy: -14.420 bonds (distance) P-C4' energy: -16.324 flat angles C4'-P-C4' energy: -12.170 flat angles P-C4'-P energy: -8.679 tors. eta vs tors. theta energy: -4.437 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -141.958002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.958002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.023962 (E_RNA) where: Base-Base interactions energy: -81.145 where: short stacking energy: -41.793 Base-Backbone interact. energy: -0.229 local terms energy: -60.649179 where: bonds (distance) C4'-P energy: -12.698 bonds (distance) P-C4' energy: -15.610 flat angles C4'-P-C4' energy: -13.159 flat angles P-C4'-P energy: -7.180 tors. eta vs tors. theta energy: -12.002 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: 8, replica: 1 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -146.372275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.372275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.486092 (E_RNA) where: Base-Base interactions energy: -92.936 where: short stacking energy: -45.688 Base-Backbone interact. energy: -0.091 local terms energy: -53.459659 where: bonds (distance) C4'-P energy: -16.842 bonds (distance) P-C4' energy: -8.287 flat angles C4'-P-C4' energy: -16.472 flat angles P-C4'-P energy: -4.937 tors. eta vs tors. theta energy: -6.922 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: 6 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -128.374133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.374133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.374133 (E_RNA) where: Base-Base interactions energy: -80.578 where: short stacking energy: -43.167 Base-Backbone interact. energy: -0.119 local terms energy: -47.677717 where: bonds (distance) C4'-P energy: -9.929 bonds (distance) P-C4' energy: -14.756 flat angles C4'-P-C4' energy: -8.946 flat angles P-C4'-P energy: -6.770 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: 10 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -122.176454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.176454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.248752 (E_RNA) where: Base-Base interactions energy: -70.331 where: short stacking energy: -34.635 Base-Backbone interact. energy: 1.748 local terms energy: -53.665908 where: bonds (distance) C4'-P energy: -14.533 bonds (distance) P-C4' energy: -12.680 flat angles C4'-P-C4' energy: -14.260 flat angles P-C4'-P energy: -4.276 tors. eta vs tors. theta energy: -7.917 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -244.141332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.141332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.472645 (E_RNA) where: Base-Base interactions energy: -170.671 where: short stacking energy: -68.496 Base-Backbone interact. energy: -0.131 local terms energy: -74.670842 where: bonds (distance) C4'-P energy: -14.483 bonds (distance) P-C4' energy: -17.781 flat angles C4'-P-C4' energy: -13.460 flat angles P-C4'-P energy: -11.045 tors. eta vs tors. theta energy: -17.902 Dist. restrs. and SS energy: 1.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -238.830197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.830197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.094069 (E_RNA) where: Base-Base interactions energy: -167.214 where: short stacking energy: -63.613 Base-Backbone interact. energy: -0.416 local terms energy: -72.464977 where: bonds (distance) C4'-P energy: -13.878 bonds (distance) P-C4' energy: -15.395 flat angles C4'-P-C4' energy: -16.335 flat angles P-C4'-P energy: -11.745 tors. eta vs tors. theta energy: -15.112 Dist. restrs. and SS energy: 1.264 (S_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: -178.395701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.395701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.516802 (E_RNA) where: Base-Base interactions energy: -106.691 where: short stacking energy: -53.868 Base-Backbone interact. energy: -0.089 local terms energy: -71.736800 where: bonds (distance) C4'-P energy: -16.328 bonds (distance) P-C4' energy: -14.018 flat angles C4'-P-C4' energy: -14.205 flat angles P-C4'-P energy: -9.272 tors. eta vs tors. theta energy: -17.914 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: 4, replica: 7 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -167.533385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.533385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.668080 (E_RNA) where: Base-Base interactions energy: -95.695 where: short stacking energy: -59.332 Base-Backbone interact. energy: -0.001 local terms energy: -71.972364 where: bonds (distance) C4'-P energy: -14.483 bonds (distance) P-C4' energy: -15.681 flat angles C4'-P-C4' energy: -16.129 flat angles P-C4'-P energy: -10.023 tors. eta vs tors. theta energy: -15.656 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: 5, replica: 4 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -154.623498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.623498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.623498 (E_RNA) where: Base-Base interactions energy: -97.024 where: short stacking energy: -42.742 Base-Backbone interact. energy: -0.249 local terms energy: -57.349893 where: bonds (distance) C4'-P energy: -11.800 bonds (distance) P-C4' energy: -14.871 flat angles C4'-P-C4' energy: -15.383 flat angles P-C4'-P energy: -9.390 tors. eta vs tors. theta energy: -5.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -150.349793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.349793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.349793 (E_RNA) where: Base-Base interactions energy: -91.714 where: short stacking energy: -46.096 Base-Backbone interact. energy: -1.264 local terms energy: -57.371744 where: bonds (distance) C4'-P energy: -13.029 bonds (distance) P-C4' energy: -16.121 flat angles C4'-P-C4' energy: -14.812 flat angles P-C4'-P energy: -6.336 tors. eta vs tors. theta energy: -7.074 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: 7, replica: 2 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -167.364258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.364258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.320223 (E_RNA) where: Base-Base interactions energy: -112.160 where: short stacking energy: -47.671 Base-Backbone interact. energy: -0.423 local terms energy: -56.737682 where: bonds (distance) C4'-P energy: -11.960 bonds (distance) P-C4' energy: -16.557 flat angles C4'-P-C4' energy: -9.646 flat angles P-C4'-P energy: -8.873 tors. eta vs tors. theta energy: -9.702 Dist. restrs. and SS energy: 1.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -126.184632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.184632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.204664 (E_RNA) where: Base-Base interactions energy: -80.175 where: short stacking energy: -26.098 Base-Backbone interact. energy: -0.121 local terms energy: -45.907971 where: bonds (distance) C4'-P energy: -12.097 bonds (distance) P-C4' energy: -16.209 flat angles C4'-P-C4' energy: -9.371 flat angles P-C4'-P energy: -4.126 tors. eta vs tors. theta energy: -4.105 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -145.432892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.432892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.823711 (E_RNA) where: Base-Base interactions energy: -84.037 where: short stacking energy: -46.530 Base-Backbone interact. energy: -0.006 local terms energy: -61.781001 where: bonds (distance) C4'-P energy: -15.969 bonds (distance) P-C4' energy: -16.723 flat angles C4'-P-C4' energy: -11.864 flat angles P-C4'-P energy: -8.876 tors. eta vs tors. theta energy: -8.349 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -136.684973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.684973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.746221 (E_RNA) where: Base-Base interactions energy: -81.916 where: short stacking energy: -40.309 Base-Backbone interact. energy: -0.678 local terms energy: -54.152228 where: bonds (distance) C4'-P energy: -10.912 bonds (distance) P-C4' energy: -13.349 flat angles C4'-P-C4' energy: -12.681 flat angles P-C4'-P energy: -7.821 tors. eta vs tors. theta energy: -9.389 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -233.269570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.269570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.583040 (E_RNA) where: Base-Base interactions energy: -158.068 where: short stacking energy: -58.572 Base-Backbone interact. energy: -0.344 local terms energy: -76.170740 where: bonds (distance) C4'-P energy: -17.695 bonds (distance) P-C4' energy: -16.572 flat angles C4'-P-C4' energy: -16.333 flat angles P-C4'-P energy: -11.016 tors. eta vs tors. theta energy: -14.555 Dist. restrs. and SS energy: 1.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -237.154989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.154989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.439713 (E_RNA) where: Base-Base interactions energy: -158.410 where: short stacking energy: -62.839 Base-Backbone interact. energy: -0.037 local terms energy: -79.992428 where: bonds (distance) C4'-P energy: -14.675 bonds (distance) P-C4' energy: -15.881 flat angles C4'-P-C4' energy: -16.746 flat angles P-C4'-P energy: -14.254 tors. eta vs tors. theta energy: -18.437 Dist. restrs. and SS energy: 1.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -189.238001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.238001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.450684 (E_RNA) where: Base-Base interactions energy: -116.817 where: short stacking energy: -50.454 Base-Backbone interact. energy: -0.199 local terms energy: -72.435139 where: bonds (distance) C4'-P energy: -15.225 bonds (distance) P-C4' energy: -18.000 flat angles C4'-P-C4' energy: -13.874 flat angles P-C4'-P energy: -10.974 tors. eta vs tors. theta energy: -14.362 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -177.618898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.618898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.650076 (E_RNA) where: Base-Base interactions energy: -111.528 where: short stacking energy: -54.938 Base-Backbone interact. energy: -0.080 local terms energy: -66.042820 where: bonds (distance) C4'-P energy: -15.848 bonds (distance) P-C4' energy: -14.856 flat angles C4'-P-C4' energy: -16.842 flat angles P-C4'-P energy: -3.069 tors. eta vs tors. theta energy: -15.428 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -155.794381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.794381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.810876 (E_RNA) where: Base-Base interactions energy: -90.589 where: short stacking energy: -48.216 Base-Backbone interact. energy: -0.178 local terms energy: -65.044099 where: bonds (distance) C4'-P energy: -13.681 bonds (distance) P-C4' energy: -15.790 flat angles C4'-P-C4' energy: -11.022 flat angles P-C4'-P energy: -12.159 tors. eta vs tors. theta energy: -12.392 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: 8 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -171.511395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.511395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.631664 (E_RNA) where: Base-Base interactions energy: -114.401 where: short stacking energy: -46.429 Base-Backbone interact. energy: -0.122 local terms energy: -57.108450 where: bonds (distance) C4'-P energy: -11.900 bonds (distance) P-C4' energy: -13.328 flat angles C4'-P-C4' energy: -13.581 flat angles P-C4'-P energy: -4.618 tors. eta vs tors. theta energy: -13.682 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -132.357901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.357901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.407577 (E_RNA) where: Base-Base interactions energy: -74.873 where: short stacking energy: -33.914 Base-Backbone interact. energy: -0.251 local terms energy: -57.282822 where: bonds (distance) C4'-P energy: -9.651 bonds (distance) P-C4' energy: -15.235 flat angles C4'-P-C4' energy: -15.545 flat angles P-C4'-P energy: -8.780 tors. eta vs tors. theta energy: -8.072 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: 452 Temperature: 1.250000 Total energy: -149.950207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.950207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.997482 (E_RNA) where: Base-Base interactions energy: -81.739 where: short stacking energy: -53.131 Base-Backbone interact. energy: -0.278 local terms energy: -68.980643 where: bonds (distance) C4'-P energy: -14.491 bonds (distance) P-C4' energy: -17.450 flat angles C4'-P-C4' energy: -12.342 flat angles P-C4'-P energy: -12.211 tors. eta vs tors. theta energy: -12.487 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: 9, replica: 1 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -134.063901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.063901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.126475 (E_RNA) where: Base-Base interactions energy: -78.358 where: short stacking energy: -36.746 Base-Backbone interact. energy: -0.037 local terms energy: -55.731007 where: bonds (distance) C4'-P energy: -12.631 bonds (distance) P-C4' energy: -15.272 flat angles C4'-P-C4' energy: -14.994 flat angles P-C4'-P energy: -8.332 tors. eta vs tors. theta energy: -4.502 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: 452 Temperature: 1.350000 Total energy: -131.757601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.757601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.331394 (E_RNA) where: Base-Base interactions energy: -73.334 where: short stacking energy: -34.908 Base-Backbone interact. energy: -0.102 local terms energy: -59.895901 where: bonds (distance) C4'-P energy: -15.252 bonds (distance) P-C4' energy: -13.266 flat angles C4'-P-C4' energy: -15.395 flat angles P-C4'-P energy: -10.601 tors. eta vs tors. theta energy: -5.382 Dist. restrs. and SS energy: 1.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -235.898742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.898742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.469190 (E_RNA) where: Base-Base interactions energy: -164.539 where: short stacking energy: -61.049 Base-Backbone interact. energy: -0.289 local terms energy: -72.641003 where: bonds (distance) C4'-P energy: -14.445 bonds (distance) P-C4' energy: -15.265 flat angles C4'-P-C4' energy: -18.176 flat angles P-C4'-P energy: -7.874 tors. eta vs tors. theta energy: -16.882 Dist. restrs. and SS energy: 1.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -230.308988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.308988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.691890 (E_RNA) where: Base-Base interactions energy: -165.429 where: short stacking energy: -58.499 Base-Backbone interact. energy: 0.201 local terms energy: -66.464399 where: bonds (distance) C4'-P energy: -14.391 bonds (distance) P-C4' energy: -15.860 flat angles C4'-P-C4' energy: -13.957 flat angles P-C4'-P energy: -7.545 tors. eta vs tors. theta energy: -14.712 Dist. restrs. and SS energy: 1.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -196.617476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.617476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.990148 (E_RNA) where: Base-Base interactions energy: -125.525 where: short stacking energy: -65.557 Base-Backbone interact. energy: -0.113 local terms energy: -71.352441 where: bonds (distance) C4'-P energy: -15.294 bonds (distance) P-C4' energy: -14.316 flat angles C4'-P-C4' energy: -12.105 flat angles P-C4'-P energy: -8.835 tors. eta vs tors. theta energy: -20.803 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: 4, replica: 7 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -177.819082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.819082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.889871 (E_RNA) where: Base-Base interactions energy: -102.158 where: short stacking energy: -59.647 Base-Backbone interact. energy: -1.360 local terms energy: -75.372285 where: bonds (distance) C4'-P energy: -16.048 bonds (distance) P-C4' energy: -16.600 flat angles C4'-P-C4' energy: -15.017 flat angles P-C4'-P energy: -8.203 tors. eta vs tors. theta energy: -19.505 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -162.897784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.897784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.925484 (E_RNA) where: Base-Base interactions energy: -100.301 where: short stacking energy: -50.593 Base-Backbone interact. energy: -0.472 local terms energy: -62.152915 where: bonds (distance) C4'-P energy: -15.696 bonds (distance) P-C4' energy: -16.024 flat angles C4'-P-C4' energy: -14.821 flat angles P-C4'-P energy: -6.886 tors. eta vs tors. theta energy: -8.726 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: 8 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -162.437820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.437820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.628690 (E_RNA) where: Base-Base interactions energy: -101.702 where: short stacking energy: -45.407 Base-Backbone interact. energy: -0.178 local terms energy: -60.748357 where: bonds (distance) C4'-P energy: -14.656 bonds (distance) P-C4' energy: -10.233 flat angles C4'-P-C4' energy: -14.546 flat angles P-C4'-P energy: -9.913 tors. eta vs tors. theta energy: -11.400 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -156.454610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.454610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.491030 (E_RNA) where: Base-Base interactions energy: -86.994 where: short stacking energy: -44.521 Base-Backbone interact. energy: -1.873 local terms energy: -67.623699 where: bonds (distance) C4'-P energy: -17.201 bonds (distance) P-C4' energy: -15.691 flat angles C4'-P-C4' energy: -15.305 flat angles P-C4'-P energy: -10.400 tors. eta vs tors. theta energy: -9.027 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -126.488942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.488942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.643697 (E_RNA) where: Base-Base interactions energy: -79.090 where: short stacking energy: -34.112 Base-Backbone interact. energy: -0.042 local terms energy: -47.512272 where: bonds (distance) C4'-P energy: -10.731 bonds (distance) P-C4' energy: -9.671 flat angles C4'-P-C4' energy: -14.133 flat angles P-C4'-P energy: -7.723 tors. eta vs tors. theta energy: -5.254 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: 9, replica: 6 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -124.755366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.755366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.875682 (E_RNA) where: Base-Base interactions energy: -70.734 where: short stacking energy: -31.418 Base-Backbone interact. energy: -0.194 local terms energy: -53.947953 where: bonds (distance) C4'-P energy: -14.181 bonds (distance) P-C4' energy: -15.301 flat angles C4'-P-C4' energy: -15.296 flat angles P-C4'-P energy: -7.482 tors. eta vs tors. theta energy: -1.688 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: 10 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -134.082479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.082479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.796404 (E_RNA) where: Base-Base interactions energy: -77.402 where: short stacking energy: -31.346 Base-Backbone interact. energy: -0.198 local terms energy: -57.196873 where: bonds (distance) C4'-P energy: -15.011 bonds (distance) P-C4' energy: -18.880 flat angles C4'-P-C4' energy: -9.745 flat angles P-C4'-P energy: -9.018 tors. eta vs tors. theta energy: -4.543 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -237.679758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.679758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.837048 (E_RNA) where: Base-Base interactions energy: -164.488 where: short stacking energy: -61.275 Base-Backbone interact. energy: -0.325 local terms energy: -74.024620 where: bonds (distance) C4'-P energy: -11.212 bonds (distance) P-C4' energy: -18.309 flat angles C4'-P-C4' energy: -16.704 flat angles P-C4'-P energy: -11.918 tors. eta vs tors. theta energy: -15.882 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -238.584802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.584802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.445506 (E_RNA) where: Base-Base interactions energy: -163.980 where: short stacking energy: -55.876 Base-Backbone interact. energy: -0.364 local terms energy: -76.101562 where: bonds (distance) C4'-P energy: -14.084 bonds (distance) P-C4' energy: -17.488 flat angles C4'-P-C4' energy: -16.803 flat angles P-C4'-P energy: -9.821 tors. eta vs tors. theta energy: -17.905 Dist. restrs. and SS energy: 1.861 (S_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: 454 Temperature: 1.000000 Total energy: -194.643421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.643421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.917239 (E_RNA) where: Base-Base interactions energy: -122.766 where: short stacking energy: -62.343 Base-Backbone interact. energy: -0.026 local terms energy: -72.125341 where: bonds (distance) C4'-P energy: -15.369 bonds (distance) P-C4' energy: -15.758 flat angles C4'-P-C4' energy: -15.128 flat angles P-C4'-P energy: -7.620 tors. eta vs tors. theta energy: -18.249 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: 4, replica: 3 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -171.336555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.336555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.815400 (E_RNA) where: Base-Base interactions energy: -99.189 where: short stacking energy: -53.105 Base-Backbone interact. energy: -0.169 local terms energy: -72.456739 where: bonds (distance) C4'-P energy: -16.483 bonds (distance) P-C4' energy: -13.383 flat angles C4'-P-C4' energy: -16.292 flat angles P-C4'-P energy: -12.633 tors. eta vs tors. theta energy: -13.666 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -153.883076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.883076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.883076 (E_RNA) where: Base-Base interactions energy: -89.247 where: short stacking energy: -49.990 Base-Backbone interact. energy: -0.120 local terms energy: -64.515341 where: bonds (distance) C4'-P energy: -15.120 bonds (distance) P-C4' energy: -15.672 flat angles C4'-P-C4' energy: -12.838 flat angles P-C4'-P energy: -9.062 tors. eta vs tors. theta energy: -11.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -149.048786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.048786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.048786 (E_RNA) where: Base-Base interactions energy: -90.631 where: short stacking energy: -45.322 Base-Backbone interact. energy: -0.454 local terms energy: -57.964065 where: bonds (distance) C4'-P energy: -13.032 bonds (distance) P-C4' energy: -16.159 flat angles C4'-P-C4' energy: -13.594 flat angles P-C4'-P energy: -8.699 tors. eta vs tors. theta energy: -6.480 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: 7, replica: 1 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -131.455417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.455417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.455417 (E_RNA) where: Base-Base interactions energy: -79.009 where: short stacking energy: -39.628 Base-Backbone interact. energy: 0.015 local terms energy: -52.461547 where: bonds (distance) C4'-P energy: -12.025 bonds (distance) P-C4' energy: -14.216 flat angles C4'-P-C4' energy: -13.092 flat angles P-C4'-P energy: -5.687 tors. eta vs tors. theta energy: -7.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -137.402218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.402218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.428730 (E_RNA) where: Base-Base interactions energy: -94.824 where: short stacking energy: -39.520 Base-Backbone interact. energy: -0.182 local terms energy: -42.423158 where: bonds (distance) C4'-P energy: -6.104 bonds (distance) P-C4' energy: -12.776 flat angles C4'-P-C4' energy: -11.065 flat angles P-C4'-P energy: -9.661 tors. eta vs tors. theta energy: -2.817 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: 10 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -119.505889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.505889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.643343 (E_RNA) where: Base-Base interactions energy: -62.661 where: short stacking energy: -34.068 Base-Backbone interact. energy: 3.074 local terms energy: -60.056278 where: bonds (distance) C4'-P energy: -15.307 bonds (distance) P-C4' energy: -17.689 flat angles C4'-P-C4' energy: -14.881 flat angles P-C4'-P energy: -9.892 tors. eta vs tors. theta energy: -2.287 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: 10, replica: 6 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -131.659085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.659085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.659085 (E_RNA) where: Base-Base interactions energy: -82.728 where: short stacking energy: -47.697 Base-Backbone interact. energy: -0.048 local terms energy: -48.883903 where: bonds (distance) C4'-P energy: -8.597 bonds (distance) P-C4' energy: -10.758 flat angles C4'-P-C4' energy: -10.385 flat angles P-C4'-P energy: -10.234 tors. eta vs tors. theta energy: -8.911 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: 1, replica: 9 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -244.375274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.375274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.594945 (E_RNA) where: Base-Base interactions energy: -171.188 where: short stacking energy: -73.548 Base-Backbone interact. energy: -0.343 local terms energy: -75.063359 where: bonds (distance) C4'-P energy: -14.011 bonds (distance) P-C4' energy: -12.051 flat angles C4'-P-C4' energy: -18.251 flat angles P-C4'-P energy: -13.170 tors. eta vs tors. theta energy: -17.580 Dist. restrs. and SS energy: 2.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -229.260645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.260645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.982343 (E_RNA) where: Base-Base interactions energy: -165.348 where: short stacking energy: -59.504 Base-Backbone interact. energy: -0.186 local terms energy: -65.447883 where: bonds (distance) C4'-P energy: -16.134 bonds (distance) P-C4' energy: -17.242 flat angles C4'-P-C4' energy: -12.765 flat angles P-C4'-P energy: -4.774 tors. eta vs tors. theta energy: -14.533 Dist. restrs. and SS energy: 1.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -195.268473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.268473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.162717 (E_RNA) where: Base-Base interactions energy: -118.555 where: short stacking energy: -65.830 Base-Backbone interact. energy: -0.095 local terms energy: -77.512543 where: bonds (distance) C4'-P energy: -15.709 bonds (distance) P-C4' energy: -16.089 flat angles C4'-P-C4' energy: -16.913 flat angles P-C4'-P energy: -7.680 tors. eta vs tors. theta energy: -21.122 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -159.167117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.167117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.167117 (E_RNA) where: Base-Base interactions energy: -96.034 where: short stacking energy: -53.593 Base-Backbone interact. energy: -0.020 local terms energy: -63.113227 where: bonds (distance) C4'-P energy: -12.842 bonds (distance) P-C4' energy: -16.002 flat angles C4'-P-C4' energy: -10.143 flat angles P-C4'-P energy: -6.138 tors. eta vs tors. theta energy: -17.988 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: 5, replica: 3 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -166.750161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.750161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.770621 (E_RNA) where: Base-Base interactions energy: -101.178 where: short stacking energy: -48.511 Base-Backbone interact. energy: 0.470 local terms energy: -66.063303 where: bonds (distance) C4'-P energy: -11.668 bonds (distance) P-C4' energy: -16.942 flat angles C4'-P-C4' energy: -18.377 flat angles P-C4'-P energy: -6.999 tors. eta vs tors. theta energy: -12.078 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: 1 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -142.390266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.390266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.390266 (E_RNA) where: Base-Base interactions energy: -78.239 where: short stacking energy: -35.431 Base-Backbone interact. energy: -0.644 local terms energy: -63.507330 where: bonds (distance) C4'-P energy: -14.877 bonds (distance) P-C4' energy: -13.803 flat angles C4'-P-C4' energy: -15.120 flat angles P-C4'-P energy: -11.358 tors. eta vs tors. theta energy: -8.349 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: 7, replica: 4 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -160.016199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.016199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.036792 (E_RNA) where: Base-Base interactions energy: -100.060 where: short stacking energy: -44.937 Base-Backbone interact. energy: 0.355 local terms energy: -60.331626 where: bonds (distance) C4'-P energy: -13.924 bonds (distance) P-C4' energy: -12.739 flat angles C4'-P-C4' energy: -17.331 flat angles P-C4'-P energy: -5.329 tors. eta vs tors. theta energy: -11.009 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: 455 Temperature: 1.250000 Total energy: -136.316872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.316872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.319547 (E_RNA) where: Base-Base interactions energy: -78.802 where: short stacking energy: -33.503 Base-Backbone interact. energy: -0.132 local terms energy: -57.385451 where: bonds (distance) C4'-P energy: -10.563 bonds (distance) P-C4' energy: -16.625 flat angles C4'-P-C4' energy: -14.252 flat angles P-C4'-P energy: -8.832 tors. eta vs tors. theta energy: -7.113 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -117.769573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.769573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.810813 (E_RNA) where: Base-Base interactions energy: -57.319 where: short stacking energy: -29.586 Base-Backbone interact. energy: -0.610 local terms energy: -59.882593 where: bonds (distance) C4'-P energy: -16.117 bonds (distance) P-C4' energy: -14.340 flat angles C4'-P-C4' energy: -10.913 flat angles P-C4'-P energy: -11.689 tors. eta vs tors. theta energy: -6.824 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: 6 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -105.264406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.264406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.477441 (E_RNA) where: Base-Base interactions energy: -52.406 where: short stacking energy: -27.729 Base-Backbone interact. energy: -1.297 local terms energy: -51.774482 where: bonds (distance) C4'-P energy: -14.846 bonds (distance) P-C4' energy: -18.221 flat angles C4'-P-C4' energy: -12.312 flat angles P-C4'-P energy: -7.316 tors. eta vs tors. theta energy: 0.921 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: 9 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -237.122167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.122167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.301878 (E_RNA) where: Base-Base interactions energy: -165.447 where: short stacking energy: -62.738 Base-Backbone interact. energy: -0.201 local terms energy: -72.653703 where: bonds (distance) C4'-P energy: -17.536 bonds (distance) P-C4' energy: -15.772 flat angles C4'-P-C4' energy: -16.887 flat angles P-C4'-P energy: -7.998 tors. eta vs tors. theta energy: -14.461 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -233.922975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.922975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.695103 (E_RNA) where: Base-Base interactions energy: -172.774 where: short stacking energy: -62.759 Base-Backbone interact. energy: -0.118 local terms energy: -62.802625 where: bonds (distance) C4'-P energy: -15.417 bonds (distance) P-C4' energy: -14.580 flat angles C4'-P-C4' energy: -12.496 flat angles P-C4'-P energy: -3.659 tors. eta vs tors. theta energy: -16.650 Dist. restrs. and SS energy: 1.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -196.026104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.026104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.406352 (E_RNA) where: Base-Base interactions energy: -121.480 where: short stacking energy: -66.530 Base-Backbone interact. energy: -0.289 local terms energy: -74.637119 where: bonds (distance) C4'-P energy: -15.175 bonds (distance) P-C4' energy: -15.973 flat angles C4'-P-C4' energy: -16.526 flat angles P-C4'-P energy: -7.364 tors. eta vs tors. theta energy: -19.600 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -170.435363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.435363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.435363 (E_RNA) where: Base-Base interactions energy: -100.680 where: short stacking energy: -57.326 Base-Backbone interact. energy: -0.055 local terms energy: -69.700851 where: bonds (distance) C4'-P energy: -18.290 bonds (distance) P-C4' energy: -12.982 flat angles C4'-P-C4' energy: -18.543 flat angles P-C4'-P energy: -7.536 tors. eta vs tors. theta energy: -12.349 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: 5, replica: 1 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -162.197247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.197247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.209250 (E_RNA) where: Base-Base interactions energy: -100.074 where: short stacking energy: -42.230 Base-Backbone interact. energy: -0.144 local terms energy: -61.990878 where: bonds (distance) C4'-P energy: -15.563 bonds (distance) P-C4' energy: -16.880 flat angles C4'-P-C4' energy: -13.543 flat angles P-C4'-P energy: -3.806 tors. eta vs tors. theta energy: -12.200 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: 456 Temperature: 1.150000 Total energy: -161.985141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.985141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.290725 (E_RNA) where: Base-Base interactions energy: -100.519 where: short stacking energy: -50.700 Base-Backbone interact. energy: -0.010 local terms energy: -61.761289 where: bonds (distance) C4'-P energy: -13.071 bonds (distance) P-C4' energy: -14.859 flat angles C4'-P-C4' energy: -15.689 flat angles P-C4'-P energy: -9.569 tors. eta vs tors. theta energy: -8.574 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: 7, replica: 2 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -162.595499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.595499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.690937 (E_RNA) where: Base-Base interactions energy: -94.155 where: short stacking energy: -54.498 Base-Backbone interact. energy: -0.520 local terms energy: -68.015621 where: bonds (distance) C4'-P energy: -14.288 bonds (distance) P-C4' energy: -14.313 flat angles C4'-P-C4' energy: -17.408 flat angles P-C4'-P energy: -10.664 tors. eta vs tors. theta energy: -11.342 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: 4 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -136.965792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.965792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.036556 (E_RNA) where: Base-Base interactions energy: -88.762 where: short stacking energy: -42.178 Base-Backbone interact. energy: -0.063 local terms energy: -48.211003 where: bonds (distance) C4'-P energy: -7.527 bonds (distance) P-C4' energy: -15.561 flat angles C4'-P-C4' energy: -11.731 flat angles P-C4'-P energy: -4.602 tors. eta vs tors. theta energy: -8.790 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: 10 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -120.350235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.350235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.478974 (E_RNA) where: Base-Base interactions energy: -69.972 where: short stacking energy: -33.514 Base-Backbone interact. energy: -0.273 local terms energy: -50.234106 where: bonds (distance) C4'-P energy: -10.811 bonds (distance) P-C4' energy: -14.380 flat angles C4'-P-C4' energy: -15.443 flat angles P-C4'-P energy: -5.792 tors. eta vs tors. theta energy: -3.808 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: 6 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -130.940111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.940111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.940111 (E_RNA) where: Base-Base interactions energy: -76.678 where: short stacking energy: -38.217 Base-Backbone interact. energy: -0.299 local terms energy: -53.963693 where: bonds (distance) C4'-P energy: -10.900 bonds (distance) P-C4' energy: -11.887 flat angles C4'-P-C4' energy: -14.534 flat angles P-C4'-P energy: -8.912 tors. eta vs tors. theta energy: -7.731 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: 1, replica: 9 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -237.718654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.718654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.991176 (E_RNA) where: Base-Base interactions energy: -165.601 where: short stacking energy: -69.961 Base-Backbone interact. energy: -0.638 local terms energy: -73.751461 where: bonds (distance) C4'-P energy: -14.595 bonds (distance) P-C4' energy: -16.380 flat angles C4'-P-C4' energy: -16.031 flat angles P-C4'-P energy: -9.485 tors. eta vs tors. theta energy: -17.261 Dist. restrs. and SS energy: 2.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -235.003666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.003666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.362010 (E_RNA) where: Base-Base interactions energy: -167.149 where: short stacking energy: -57.695 Base-Backbone interact. energy: -0.399 local terms energy: -68.813740 where: bonds (distance) C4'-P energy: -17.785 bonds (distance) P-C4' energy: -11.006 flat angles C4'-P-C4' energy: -15.117 flat angles P-C4'-P energy: -8.421 tors. eta vs tors. theta energy: -16.485 Dist. restrs. and SS energy: 1.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -172.675983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.675983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.718231 (E_RNA) where: Base-Base interactions energy: -103.243 where: short stacking energy: -47.630 Base-Backbone interact. energy: -0.085 local terms energy: -69.390305 where: bonds (distance) C4'-P energy: -12.276 bonds (distance) P-C4' energy: -15.944 flat angles C4'-P-C4' energy: -15.230 flat angles P-C4'-P energy: -12.398 tors. eta vs tors. theta energy: -13.542 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: 1 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -171.875577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.875577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.024875 (E_RNA) where: Base-Base interactions energy: -100.920 where: short stacking energy: -56.636 Base-Backbone interact. energy: -0.025 local terms energy: -71.079619 where: bonds (distance) C4'-P energy: -15.067 bonds (distance) P-C4' energy: -15.318 flat angles C4'-P-C4' energy: -17.115 flat angles P-C4'-P energy: -7.817 tors. eta vs tors. theta energy: -15.763 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -167.392789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.392789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.392789 (E_RNA) where: Base-Base interactions energy: -103.008 where: short stacking energy: -55.433 Base-Backbone interact. energy: 1.128 local terms energy: -65.512934 where: bonds (distance) C4'-P energy: -15.357 bonds (distance) P-C4' energy: -17.664 flat angles C4'-P-C4' energy: -11.951 flat angles P-C4'-P energy: -4.955 tors. eta vs tors. theta energy: -15.586 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: 6, replica: 2 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -162.166967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.166967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.418717 (E_RNA) where: Base-Base interactions energy: -85.293 where: short stacking energy: -46.496 Base-Backbone interact. energy: -0.032 local terms energy: -77.093430 where: bonds (distance) C4'-P energy: -14.710 bonds (distance) P-C4' energy: -17.802 flat angles C4'-P-C4' energy: -18.419 flat angles P-C4'-P energy: -11.671 tors. eta vs tors. theta energy: -14.492 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: 3 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -152.692208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.692208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.724553 (E_RNA) where: Base-Base interactions energy: -94.024 where: short stacking energy: -48.945 Base-Backbone interact. energy: -0.003 local terms energy: -58.696862 where: bonds (distance) C4'-P energy: -10.838 bonds (distance) P-C4' energy: -17.140 flat angles C4'-P-C4' energy: -11.317 flat angles P-C4'-P energy: -4.203 tors. eta vs tors. theta energy: -15.198 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: 457 Temperature: 1.250000 Total energy: -149.613834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.613834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.645629 (E_RNA) where: Base-Base interactions energy: -92.215 where: short stacking energy: -54.993 Base-Backbone interact. energy: -0.357 local terms energy: -57.073878 where: bonds (distance) C4'-P energy: -10.947 bonds (distance) P-C4' energy: -16.846 flat angles C4'-P-C4' energy: -14.055 flat angles P-C4'-P energy: -7.308 tors. eta vs tors. theta energy: -7.917 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -128.838748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.838748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.036741 (E_RNA) where: Base-Base interactions energy: -81.107 where: short stacking energy: -29.699 Base-Backbone interact. energy: -0.491 local terms energy: -47.438500 where: bonds (distance) C4'-P energy: -10.892 bonds (distance) P-C4' energy: -11.717 flat angles C4'-P-C4' energy: -9.783 flat angles P-C4'-P energy: -7.477 tors. eta vs tors. theta energy: -7.569 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: 10, replica: 6 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -120.315511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.315511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.315511 (E_RNA) where: Base-Base interactions energy: -63.395 where: short stacking energy: -31.275 Base-Backbone interact. energy: -0.162 local terms energy: -56.758261 where: bonds (distance) C4'-P energy: -14.214 bonds (distance) P-C4' energy: -15.818 flat angles C4'-P-C4' energy: -7.823 flat angles P-C4'-P energy: -5.298 tors. eta vs tors. theta energy: -13.605 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: 1, replica: 5 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -232.422796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.422796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.025226 (E_RNA) where: Base-Base interactions energy: -157.586 where: short stacking energy: -63.549 Base-Backbone interact. energy: -0.292 local terms energy: -76.147631 where: bonds (distance) C4'-P energy: -14.247 bonds (distance) P-C4' energy: -17.580 flat angles C4'-P-C4' energy: -14.497 flat angles P-C4'-P energy: -11.713 tors. eta vs tors. theta energy: -18.111 Dist. restrs. and SS energy: 1.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -236.957794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.957794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.999063 (E_RNA) where: Base-Base interactions energy: -164.635 where: short stacking energy: -66.827 Base-Backbone interact. energy: -0.387 local terms energy: -73.977102 where: bonds (distance) C4'-P energy: -16.727 bonds (distance) P-C4' energy: -16.262 flat angles C4'-P-C4' energy: -16.921 flat angles P-C4'-P energy: -9.686 tors. eta vs tors. theta energy: -14.381 Dist. restrs. and SS energy: 2.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -167.287272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.287272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.324378 (E_RNA) where: Base-Base interactions energy: -101.843 where: short stacking energy: -57.784 Base-Backbone interact. energy: -0.008 local terms energy: -65.473624 where: bonds (distance) C4'-P energy: -13.242 bonds (distance) P-C4' energy: -15.907 flat angles C4'-P-C4' energy: -13.602 flat angles P-C4'-P energy: -6.053 tors. eta vs tors. theta energy: -16.669 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: 458 Temperature: 1.050000 Total energy: -190.541309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.541309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.571634 (E_RNA) where: Base-Base interactions energy: -119.290 where: short stacking energy: -41.024 Base-Backbone interact. energy: -0.398 local terms energy: -70.884201 where: bonds (distance) C4'-P energy: -16.352 bonds (distance) P-C4' energy: -15.120 flat angles C4'-P-C4' energy: -15.099 flat angles P-C4'-P energy: -12.033 tors. eta vs tors. theta energy: -12.280 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -158.890873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.890873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.890873 (E_RNA) where: Base-Base interactions energy: -99.867 where: short stacking energy: -41.850 Base-Backbone interact. energy: -0.115 local terms energy: -58.908281 where: bonds (distance) C4'-P energy: -17.139 bonds (distance) P-C4' energy: -17.122 flat angles C4'-P-C4' energy: -9.546 flat angles P-C4'-P energy: -9.141 tors. eta vs tors. theta energy: -5.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -152.533286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.533286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.568056 (E_RNA) where: Base-Base interactions energy: -86.738 where: short stacking energy: -42.933 Base-Backbone interact. energy: -0.046 local terms energy: -65.783856 where: bonds (distance) C4'-P energy: -17.719 bonds (distance) P-C4' energy: -16.908 flat angles C4'-P-C4' energy: -15.540 flat angles P-C4'-P energy: -7.615 tors. eta vs tors. theta energy: -8.001 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: 4 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -151.695460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.695460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.716996 (E_RNA) where: Base-Base interactions energy: -92.855 where: short stacking energy: -35.270 Base-Backbone interact. energy: -0.105 local terms energy: -58.757054 where: bonds (distance) C4'-P energy: -12.063 bonds (distance) P-C4' energy: -16.610 flat angles C4'-P-C4' energy: -13.924 flat angles P-C4'-P energy: -7.980 tors. eta vs tors. theta energy: -8.179 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: 3 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -146.042767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.042767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.050317 (E_RNA) where: Base-Base interactions energy: -81.819 where: short stacking energy: -43.114 Base-Backbone interact. energy: -0.027 local terms energy: -64.204154 where: bonds (distance) C4'-P energy: -9.714 bonds (distance) P-C4' energy: -15.539 flat angles C4'-P-C4' energy: -14.153 flat angles P-C4'-P energy: -10.737 tors. eta vs tors. theta energy: -14.060 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -127.449075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.449075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.469612 (E_RNA) where: Base-Base interactions energy: -71.916 where: short stacking energy: -41.072 Base-Backbone interact. energy: -0.664 local terms energy: -54.888892 where: bonds (distance) C4'-P energy: -12.961 bonds (distance) P-C4' energy: -15.918 flat angles C4'-P-C4' energy: -17.111 flat angles P-C4'-P energy: -4.670 tors. eta vs tors. theta energy: -4.229 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: 10 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -126.294882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.294882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.294882 (E_RNA) where: Base-Base interactions energy: -83.209 where: short stacking energy: -35.128 Base-Backbone interact. energy: -0.028 local terms energy: -43.057852 where: bonds (distance) C4'-P energy: -14.205 bonds (distance) P-C4' energy: -18.901 flat angles C4'-P-C4' energy: -2.891 flat angles P-C4'-P energy: -1.964 tors. eta vs tors. theta energy: -5.097 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: 1, replica: 5 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -241.706475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.706475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.030534 (E_RNA) where: Base-Base interactions energy: -169.608 where: short stacking energy: -60.667 Base-Backbone interact. energy: 0.002 local terms energy: -74.425153 where: bonds (distance) C4'-P energy: -17.430 bonds (distance) P-C4' energy: -15.450 flat angles C4'-P-C4' energy: -14.920 flat angles P-C4'-P energy: -11.240 tors. eta vs tors. theta energy: -15.385 Dist. restrs. and SS energy: 2.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -229.068009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.068009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.302914 (E_RNA) where: Base-Base interactions energy: -165.296 where: short stacking energy: -61.432 Base-Backbone interact. energy: 3.444 local terms energy: -68.451553 where: bonds (distance) C4'-P energy: -13.295 bonds (distance) P-C4' energy: -15.578 flat angles C4'-P-C4' energy: -16.824 flat angles P-C4'-P energy: -7.675 tors. eta vs tors. theta energy: -15.079 Dist. restrs. and SS energy: 1.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -171.372864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.372864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.372864 (E_RNA) where: Base-Base interactions energy: -103.975 where: short stacking energy: -58.349 Base-Backbone interact. energy: -0.266 local terms energy: -67.131565 where: bonds (distance) C4'-P energy: -14.342 bonds (distance) P-C4' energy: -14.281 flat angles C4'-P-C4' energy: -17.408 flat angles P-C4'-P energy: -7.667 tors. eta vs tors. theta energy: -13.433 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: 4, replica: 7 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -175.551036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.551036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.501492 (E_RNA) where: Base-Base interactions energy: -105.949 where: short stacking energy: -55.338 Base-Backbone interact. energy: -0.643 local terms energy: -69.910085 where: bonds (distance) C4'-P energy: -17.128 bonds (distance) P-C4' energy: -14.279 flat angles C4'-P-C4' energy: -14.579 flat angles P-C4'-P energy: -10.025 tors. eta vs tors. theta energy: -13.900 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -156.844122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.844122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.844122 (E_RNA) where: Base-Base interactions energy: -97.319 where: short stacking energy: -52.645 Base-Backbone interact. energy: 0.446 local terms energy: -59.970627 where: bonds (distance) C4'-P energy: -10.326 bonds (distance) P-C4' energy: -12.447 flat angles C4'-P-C4' energy: -15.815 flat angles P-C4'-P energy: -8.583 tors. eta vs tors. theta energy: -12.799 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: 6, replica: 4 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -138.962005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.962005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.962005 (E_RNA) where: Base-Base interactions energy: -78.067 where: short stacking energy: -40.531 Base-Backbone interact. energy: 0.295 local terms energy: -61.189839 where: bonds (distance) C4'-P energy: -11.419 bonds (distance) P-C4' energy: -15.706 flat angles C4'-P-C4' energy: -11.552 flat angles P-C4'-P energy: -8.880 tors. eta vs tors. theta energy: -13.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -139.683052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.683052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.683052 (E_RNA) where: Base-Base interactions energy: -82.916 where: short stacking energy: -38.565 Base-Backbone interact. energy: -0.112 local terms energy: -56.654843 where: bonds (distance) C4'-P energy: -12.019 bonds (distance) P-C4' energy: -18.429 flat angles C4'-P-C4' energy: -11.030 flat angles P-C4'-P energy: -5.677 tors. eta vs tors. theta energy: -9.500 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: 3 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -159.010354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.010354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.010354 (E_RNA) where: Base-Base interactions energy: -99.233 where: short stacking energy: -40.233 Base-Backbone interact. energy: -0.126 local terms energy: -59.651539 where: bonds (distance) C4'-P energy: -13.443 bonds (distance) P-C4' energy: -14.613 flat angles C4'-P-C4' energy: -16.961 flat angles P-C4'-P energy: -6.051 tors. eta vs tors. theta energy: -8.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -138.964997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.964997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.196371 (E_RNA) where: Base-Base interactions energy: -79.247 where: short stacking energy: -40.331 Base-Backbone interact. energy: -0.014 local terms energy: -59.934886 where: bonds (distance) C4'-P energy: -14.342 bonds (distance) P-C4' energy: -19.296 flat angles C4'-P-C4' energy: -10.883 flat angles P-C4'-P energy: -6.785 tors. eta vs tors. theta energy: -8.628 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -116.066045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.066045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.113271 (E_RNA) where: Base-Base interactions energy: -54.623 where: short stacking energy: -25.789 Base-Backbone interact. energy: -0.250 local terms energy: -61.241047 where: bonds (distance) C4'-P energy: -14.458 bonds (distance) P-C4' energy: -16.573 flat angles C4'-P-C4' energy: -12.761 flat angles P-C4'-P energy: -12.543 tors. eta vs tors. theta energy: -4.906 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: 9 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -238.434007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.434007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.548916 (E_RNA) where: Base-Base interactions energy: -168.496 where: short stacking energy: -68.444 Base-Backbone interact. energy: 0.619 local terms energy: -71.672005 where: bonds (distance) C4'-P energy: -15.742 bonds (distance) P-C4' energy: -12.529 flat angles C4'-P-C4' energy: -16.563 flat angles P-C4'-P energy: -9.601 tors. eta vs tors. theta energy: -17.236 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -238.172311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.172311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.922993 (E_RNA) where: Base-Base interactions energy: -165.894 where: short stacking energy: -65.588 Base-Backbone interact. energy: -0.258 local terms energy: -73.770717 where: bonds (distance) C4'-P energy: -15.443 bonds (distance) P-C4' energy: -15.045 flat angles C4'-P-C4' energy: -17.470 flat angles P-C4'-P energy: -9.337 tors. eta vs tors. theta energy: -16.475 Dist. restrs. and SS energy: 1.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -187.910178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.910178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.931984 (E_RNA) where: Base-Base interactions energy: -110.764 where: short stacking energy: -57.598 Base-Backbone interact. energy: -0.065 local terms energy: -77.102924 where: bonds (distance) C4'-P energy: -14.490 bonds (distance) P-C4' energy: -18.146 flat angles C4'-P-C4' energy: -17.770 flat angles P-C4'-P energy: -8.686 tors. eta vs tors. theta energy: -18.011 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: 1 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -165.264811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.264811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.269095 (E_RNA) where: Base-Base interactions energy: -97.615 where: short stacking energy: -58.275 Base-Backbone interact. energy: -0.007 local terms energy: -67.647336 where: bonds (distance) C4'-P energy: -16.644 bonds (distance) P-C4' energy: -11.283 flat angles C4'-P-C4' energy: -17.266 flat angles P-C4'-P energy: -10.267 tors. eta vs tors. theta energy: -12.188 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: 8 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -152.388358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.388358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.388358 (E_RNA) where: Base-Base interactions energy: -83.314 where: short stacking energy: -42.494 Base-Backbone interact. energy: -1.132 local terms energy: -67.942410 where: bonds (distance) C4'-P energy: -14.086 bonds (distance) P-C4' energy: -17.451 flat angles C4'-P-C4' energy: -14.354 flat angles P-C4'-P energy: -10.370 tors. eta vs tors. theta energy: -11.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -140.590233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.590233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.590233 (E_RNA) where: Base-Base interactions energy: -85.478 where: short stacking energy: -44.403 Base-Backbone interact. energy: -0.024 local terms energy: -55.088485 where: bonds (distance) C4'-P energy: -10.918 bonds (distance) P-C4' energy: -12.975 flat angles C4'-P-C4' energy: -12.439 flat angles P-C4'-P energy: -10.590 tors. eta vs tors. theta energy: -8.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -152.254758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.254758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.377808 (E_RNA) where: Base-Base interactions energy: -96.253 where: short stacking energy: -50.348 Base-Backbone interact. energy: -0.031 local terms energy: -56.093546 where: bonds (distance) C4'-P energy: -8.235 bonds (distance) P-C4' energy: -14.542 flat angles C4'-P-C4' energy: -13.511 flat angles P-C4'-P energy: -9.846 tors. eta vs tors. theta energy: -9.961 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: 8, replica: 3 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -147.994136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.994136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.072198 (E_RNA) where: Base-Base interactions energy: -84.149 where: short stacking energy: -44.430 Base-Backbone interact. energy: -0.334 local terms energy: -64.588940 where: bonds (distance) C4'-P energy: -15.135 bonds (distance) P-C4' energy: -17.420 flat angles C4'-P-C4' energy: -11.318 flat angles P-C4'-P energy: -13.396 tors. eta vs tors. theta energy: -7.320 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -139.623314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.623314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.010285 (E_RNA) where: Base-Base interactions energy: -83.239 where: short stacking energy: -36.623 Base-Backbone interact. energy: -0.277 local terms energy: -56.494081 where: bonds (distance) C4'-P energy: -14.412 bonds (distance) P-C4' energy: -13.048 flat angles C4'-P-C4' energy: -9.029 flat angles P-C4'-P energy: -10.098 tors. eta vs tors. theta energy: -9.907 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: 6 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -130.091664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.091664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.105952 (E_RNA) where: Base-Base interactions energy: -68.266 where: short stacking energy: -37.664 Base-Backbone interact. energy: 0.706 local terms energy: -62.545350 where: bonds (distance) C4'-P energy: -15.902 bonds (distance) P-C4' energy: -15.775 flat angles C4'-P-C4' energy: -11.196 flat angles P-C4'-P energy: -12.301 tors. eta vs tors. theta energy: -7.371 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -227.977455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.977455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.038089 (E_RNA) where: Base-Base interactions energy: -160.083 where: short stacking energy: -61.422 Base-Backbone interact. energy: -0.265 local terms energy: -68.689836 where: bonds (distance) C4'-P energy: -16.718 bonds (distance) P-C4' energy: -16.720 flat angles C4'-P-C4' energy: -14.748 flat angles P-C4'-P energy: -9.062 tors. eta vs tors. theta energy: -11.442 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -236.315501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.315501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.087861 (E_RNA) where: Base-Base interactions energy: -165.246 where: short stacking energy: -60.964 Base-Backbone interact. energy: -0.546 local terms energy: -72.295967 where: bonds (distance) C4'-P energy: -17.083 bonds (distance) P-C4' energy: -14.285 flat angles C4'-P-C4' energy: -13.268 flat angles P-C4'-P energy: -12.099 tors. eta vs tors. theta energy: -15.561 Dist. restrs. and SS energy: 1.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -196.668598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.668598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.341477 (E_RNA) where: Base-Base interactions energy: -120.628 where: short stacking energy: -61.966 Base-Backbone interact. energy: -0.075 local terms energy: -76.637806 where: bonds (distance) C4'-P energy: -13.881 bonds (distance) P-C4' energy: -17.727 flat angles C4'-P-C4' energy: -17.775 flat angles P-C4'-P energy: -12.411 tors. eta vs tors. theta energy: -14.843 Dist. restrs. and SS energy: 0.673 (S_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: 461 Temperature: 1.050000 Total energy: -160.489363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.489363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.489363 (E_RNA) where: Base-Base interactions energy: -95.802 where: short stacking energy: -47.136 Base-Backbone interact. energy: -0.140 local terms energy: -64.547477 where: bonds (distance) C4'-P energy: -6.981 bonds (distance) P-C4' energy: -18.222 flat angles C4'-P-C4' energy: -18.159 flat angles P-C4'-P energy: -8.540 tors. eta vs tors. theta energy: -12.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -165.749842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.749842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.783892 (E_RNA) where: Base-Base interactions energy: -99.805 where: short stacking energy: -46.253 Base-Backbone interact. energy: -0.954 local terms energy: -65.025725 where: bonds (distance) C4'-P energy: -16.282 bonds (distance) P-C4' energy: -14.435 flat angles C4'-P-C4' energy: -15.409 flat angles P-C4'-P energy: -11.037 tors. eta vs tors. theta energy: -7.862 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: 4 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -140.590330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.590330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.637714 (E_RNA) where: Base-Base interactions energy: -78.107 where: short stacking energy: -41.417 Base-Backbone interact. energy: -2.163 local terms energy: -60.367789 where: bonds (distance) C4'-P energy: -14.243 bonds (distance) P-C4' energy: -17.310 flat angles C4'-P-C4' energy: -10.794 flat angles P-C4'-P energy: -9.036 tors. eta vs tors. theta energy: -8.985 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: 2 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -138.563736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.563736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.573176 (E_RNA) where: Base-Base interactions energy: -72.766 where: short stacking energy: -40.088 Base-Backbone interact. energy: -0.457 local terms energy: -65.350280 where: bonds (distance) C4'-P energy: -14.926 bonds (distance) P-C4' energy: -14.998 flat angles C4'-P-C4' energy: -14.546 flat angles P-C4'-P energy: -14.264 tors. eta vs tors. theta energy: -6.616 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: 3 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -139.448806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.448806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.449056 (E_RNA) where: Base-Base interactions energy: -87.978 where: short stacking energy: -42.216 Base-Backbone interact. energy: -0.067 local terms energy: -51.404253 where: bonds (distance) C4'-P energy: -5.938 bonds (distance) P-C4' energy: -13.430 flat angles C4'-P-C4' energy: -16.236 flat angles P-C4'-P energy: -10.281 tors. eta vs tors. theta energy: -5.520 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: 9, replica: 10 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -129.743998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.743998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.743998 (E_RNA) where: Base-Base interactions energy: -78.869 where: short stacking energy: -31.483 Base-Backbone interact. energy: -0.337 local terms energy: -50.537373 where: bonds (distance) C4'-P energy: -11.700 bonds (distance) P-C4' energy: -10.957 flat angles C4'-P-C4' energy: -12.136 flat angles P-C4'-P energy: -10.388 tors. eta vs tors. theta energy: -5.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -128.307284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.307284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.307284 (E_RNA) where: Base-Base interactions energy: -78.602 where: short stacking energy: -30.649 Base-Backbone interact. energy: 0.935 local terms energy: -50.640041 where: bonds (distance) C4'-P energy: -15.306 bonds (distance) P-C4' energy: -11.260 flat angles C4'-P-C4' energy: -16.470 flat angles P-C4'-P energy: -4.349 tors. eta vs tors. theta energy: -3.255 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: 1, replica: 5 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -240.900540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.900540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.865090 (E_RNA) where: Base-Base interactions energy: -166.574 where: short stacking energy: -67.964 Base-Backbone interact. energy: -0.230 local terms energy: -76.060720 where: bonds (distance) C4'-P energy: -13.700 bonds (distance) P-C4' energy: -17.964 flat angles C4'-P-C4' energy: -17.678 flat angles P-C4'-P energy: -10.983 tors. eta vs tors. theta energy: -15.736 Dist. restrs. and SS energy: 1.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -227.961526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.961526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.826716 (E_RNA) where: Base-Base interactions energy: -159.065 where: short stacking energy: -65.459 Base-Backbone interact. energy: -0.456 local terms energy: -70.305454 where: bonds (distance) C4'-P energy: -12.382 bonds (distance) P-C4' energy: -15.464 flat angles C4'-P-C4' energy: -17.825 flat angles P-C4'-P energy: -10.462 tors. eta vs tors. theta energy: -14.172 Dist. restrs. and SS energy: 1.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -195.379388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.379388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.510635 (E_RNA) where: Base-Base interactions energy: -119.291 where: short stacking energy: -57.628 Base-Backbone interact. energy: -0.350 local terms energy: -75.868879 where: bonds (distance) C4'-P energy: -16.272 bonds (distance) P-C4' energy: -17.098 flat angles C4'-P-C4' energy: -13.915 flat angles P-C4'-P energy: -11.065 tors. eta vs tors. theta energy: -17.519 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: 462 Temperature: 1.050000 Total energy: -169.442568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.442568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.790934 (E_RNA) where: Base-Base interactions energy: -89.703 where: short stacking energy: -49.355 Base-Backbone interact. energy: -1.152 local terms energy: -79.936024 where: bonds (distance) C4'-P energy: -15.897 bonds (distance) P-C4' energy: -16.763 flat angles C4'-P-C4' energy: -17.487 flat angles P-C4'-P energy: -14.082 tors. eta vs tors. theta energy: -15.706 Dist. restrs. and SS energy: 1.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -173.053710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.053710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.053710 (E_RNA) where: Base-Base interactions energy: -114.931 where: short stacking energy: -54.705 Base-Backbone interact. energy: -0.131 local terms energy: -57.991941 where: bonds (distance) C4'-P energy: -7.018 bonds (distance) P-C4' energy: -15.882 flat angles C4'-P-C4' energy: -14.948 flat angles P-C4'-P energy: -13.452 tors. eta vs tors. theta energy: -6.692 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: 6, replica: 4 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -136.308895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.308895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.391512 (E_RNA) where: Base-Base interactions energy: -79.922 where: short stacking energy: -34.686 Base-Backbone interact. energy: -0.039 local terms energy: -56.431170 where: bonds (distance) C4'-P energy: -12.933 bonds (distance) P-C4' energy: -13.824 flat angles C4'-P-C4' energy: -16.466 flat angles P-C4'-P energy: -8.365 tors. eta vs tors. theta energy: -4.843 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: 7, replica: 2 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -139.679482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.679482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.707572 (E_RNA) where: Base-Base interactions energy: -78.207 where: short stacking energy: -40.926 Base-Backbone interact. energy: -1.064 local terms energy: -60.436693 where: bonds (distance) C4'-P energy: -10.936 bonds (distance) P-C4' energy: -14.905 flat angles C4'-P-C4' energy: -14.313 flat angles P-C4'-P energy: -9.115 tors. eta vs tors. theta energy: -11.167 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -130.763778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.763778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.766225 (E_RNA) where: Base-Base interactions energy: -73.290 where: short stacking energy: -34.027 Base-Backbone interact. energy: -0.647 local terms energy: -56.829460 where: bonds (distance) C4'-P energy: -12.996 bonds (distance) P-C4' energy: -16.174 flat angles C4'-P-C4' energy: -10.728 flat angles P-C4'-P energy: -8.853 tors. eta vs tors. theta energy: -8.077 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: 462 Temperature: 1.300000 Total energy: -132.143463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.143463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.196207 (E_RNA) where: Base-Base interactions energy: -66.007 where: short stacking energy: -34.657 Base-Backbone interact. energy: -0.175 local terms energy: -66.014084 where: bonds (distance) C4'-P energy: -13.084 bonds (distance) P-C4' energy: -14.863 flat angles C4'-P-C4' energy: -17.621 flat angles P-C4'-P energy: -11.052 tors. eta vs tors. theta energy: -9.395 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -111.408168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.408168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.505610 (E_RNA) where: Base-Base interactions energy: -70.492 where: short stacking energy: -38.168 Base-Backbone interact. energy: -0.424 local terms energy: -40.589887 where: bonds (distance) C4'-P energy: -14.061 bonds (distance) P-C4' energy: -15.055 flat angles C4'-P-C4' energy: -3.628 flat angles P-C4'-P energy: -6.794 tors. eta vs tors. theta energy: -1.053 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -239.100745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.100745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.801739 (E_RNA) where: Base-Base interactions energy: -167.494 where: short stacking energy: -59.163 Base-Backbone interact. energy: 1.342 local terms energy: -74.649167 where: bonds (distance) C4'-P energy: -14.814 bonds (distance) P-C4' energy: -19.098 flat angles C4'-P-C4' energy: -17.297 flat angles P-C4'-P energy: -10.196 tors. eta vs tors. theta energy: -13.245 Dist. restrs. and SS energy: 1.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -202.460055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.460055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.460055 (E_RNA) where: Base-Base interactions energy: -122.922 where: short stacking energy: -57.919 Base-Backbone interact. energy: -0.587 local terms energy: -78.951591 where: bonds (distance) C4'-P energy: -16.735 bonds (distance) P-C4' energy: -16.288 flat angles C4'-P-C4' energy: -15.544 flat angles P-C4'-P energy: -13.817 tors. eta vs tors. theta energy: -16.568 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: 9 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -230.881958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.881958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.907135 (E_RNA) where: Base-Base interactions energy: -157.242 where: short stacking energy: -60.119 Base-Backbone interact. energy: -0.237 local terms energy: -74.427413 where: bonds (distance) C4'-P energy: -15.489 bonds (distance) P-C4' energy: -16.183 flat angles C4'-P-C4' energy: -16.558 flat angles P-C4'-P energy: -9.930 tors. eta vs tors. theta energy: -16.267 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -167.332260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.332260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.332260 (E_RNA) where: Base-Base interactions energy: -108.951 where: short stacking energy: -44.643 Base-Backbone interact. energy: -0.325 local terms energy: -58.056694 where: bonds (distance) C4'-P energy: -14.018 bonds (distance) P-C4' energy: -15.712 flat angles C4'-P-C4' energy: -15.702 flat angles P-C4'-P energy: -9.109 tors. eta vs tors. theta energy: -3.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -164.031523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.031523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.195516 (E_RNA) where: Base-Base interactions energy: -101.529 where: short stacking energy: -58.088 Base-Backbone interact. energy: -0.191 local terms energy: -62.475851 where: bonds (distance) C4'-P energy: -16.225 bonds (distance) P-C4' energy: -16.801 flat angles C4'-P-C4' energy: -4.468 flat angles P-C4'-P energy: -10.711 tors. eta vs tors. theta energy: -14.271 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: 6, replica: 4 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -137.248079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.248079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.685037 (E_RNA) where: Base-Base interactions energy: -87.810 where: short stacking energy: -41.495 Base-Backbone interact. energy: -0.397 local terms energy: -52.478660 where: bonds (distance) C4'-P energy: -14.300 bonds (distance) P-C4' energy: -11.735 flat angles C4'-P-C4' energy: -8.632 flat angles P-C4'-P energy: -11.969 tors. eta vs tors. theta energy: -5.844 Dist. restrs. and SS energy: 3.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -137.987007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.987007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.998115 (E_RNA) where: Base-Base interactions energy: -86.324 where: short stacking energy: -46.560 Base-Backbone interact. energy: -0.904 local terms energy: -50.770636 where: bonds (distance) C4'-P energy: -14.118 bonds (distance) P-C4' energy: -11.003 flat angles C4'-P-C4' energy: -6.876 flat angles P-C4'-P energy: -10.571 tors. eta vs tors. theta energy: -8.202 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: 6 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -150.272466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.272466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.272466 (E_RNA) where: Base-Base interactions energy: -94.674 where: short stacking energy: -41.108 Base-Backbone interact. energy: 1.919 local terms energy: -57.517728 where: bonds (distance) C4'-P energy: -15.298 bonds (distance) P-C4' energy: -12.303 flat angles C4'-P-C4' energy: -13.741 flat angles P-C4'-P energy: -6.928 tors. eta vs tors. theta energy: -9.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -120.773824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.773824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.802391 (E_RNA) where: Base-Base interactions energy: -64.481 where: short stacking energy: -33.489 Base-Backbone interact. energy: 0.173 local terms energy: -56.494980 where: bonds (distance) C4'-P energy: -10.310 bonds (distance) P-C4' energy: -17.062 flat angles C4'-P-C4' energy: -13.936 flat angles P-C4'-P energy: -9.306 tors. eta vs tors. theta energy: -5.882 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: 10 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -122.874285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.874285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.885243 (E_RNA) where: Base-Base interactions energy: -61.384 where: short stacking energy: -27.845 Base-Backbone interact. energy: -0.141 local terms energy: -61.360833 where: bonds (distance) C4'-P energy: -17.885 bonds (distance) P-C4' energy: -17.922 flat angles C4'-P-C4' energy: -13.491 flat angles P-C4'-P energy: -6.698 tors. eta vs tors. theta energy: -5.364 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: 5 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -235.039194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.039194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.730091 (E_RNA) where: Base-Base interactions energy: -159.378 where: short stacking energy: -68.322 Base-Backbone interact. energy: 0.180 local terms energy: -77.532348 where: bonds (distance) C4'-P energy: -15.332 bonds (distance) P-C4' energy: -17.122 flat angles C4'-P-C4' energy: -17.609 flat angles P-C4'-P energy: -10.822 tors. eta vs tors. theta energy: -16.648 Dist. restrs. and SS energy: 1.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -202.056219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.056219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.056219 (E_RNA) where: Base-Base interactions energy: -123.538 where: short stacking energy: -61.297 Base-Backbone interact. energy: -0.090 local terms energy: -78.427855 where: bonds (distance) C4'-P energy: -17.899 bonds (distance) P-C4' energy: -16.059 flat angles C4'-P-C4' energy: -17.482 flat angles P-C4'-P energy: -10.975 tors. eta vs tors. theta energy: -16.013 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: 9 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -229.364519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.364519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.319268 (E_RNA) where: Base-Base interactions energy: -163.726 where: short stacking energy: -63.903 Base-Backbone interact. energy: -0.213 local terms energy: -67.380206 where: bonds (distance) C4'-P energy: -10.553 bonds (distance) P-C4' energy: -14.062 flat angles C4'-P-C4' energy: -15.831 flat angles P-C4'-P energy: -8.885 tors. eta vs tors. theta energy: -18.050 Dist. restrs. and SS energy: 1.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -158.543838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.543838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.543838 (E_RNA) where: Base-Base interactions energy: -84.378 where: short stacking energy: -48.322 Base-Backbone interact. energy: -0.003 local terms energy: -74.162165 where: bonds (distance) C4'-P energy: -18.050 bonds (distance) P-C4' energy: -15.628 flat angles C4'-P-C4' energy: -14.335 flat angles P-C4'-P energy: -12.052 tors. eta vs tors. theta energy: -14.096 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: 1 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -169.115260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.115260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.139540 (E_RNA) where: Base-Base interactions energy: -104.784 where: short stacking energy: -51.066 Base-Backbone interact. energy: -0.234 local terms energy: -64.120557 where: bonds (distance) C4'-P energy: -13.932 bonds (distance) P-C4' energy: -11.711 flat angles C4'-P-C4' energy: -16.211 flat angles P-C4'-P energy: -7.936 tors. eta vs tors. theta energy: -14.330 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: 4 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -170.818118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.818118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.818118 (E_RNA) where: Base-Base interactions energy: -116.524 where: short stacking energy: -44.592 Base-Backbone interact. energy: 0.849 local terms energy: -55.142942 where: bonds (distance) C4'-P energy: -12.006 bonds (distance) P-C4' energy: -15.333 flat angles C4'-P-C4' energy: -13.044 flat angles P-C4'-P energy: -4.685 tors. eta vs tors. theta energy: -10.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -140.068302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.068302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.186596 (E_RNA) where: Base-Base interactions energy: -85.242 where: short stacking energy: -41.798 Base-Backbone interact. energy: -0.294 local terms energy: -54.651340 where: bonds (distance) C4'-P energy: -7.357 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -18.249 flat angles P-C4'-P energy: -4.291 tors. eta vs tors. theta energy: -7.242 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: 2 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -129.290089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.290089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.290089 (E_RNA) where: Base-Base interactions energy: -76.724 where: short stacking energy: -36.379 Base-Backbone interact. energy: -0.237 local terms energy: -52.328262 where: bonds (distance) C4'-P energy: -14.044 bonds (distance) P-C4' energy: -13.593 flat angles C4'-P-C4' energy: -15.431 flat angles P-C4'-P energy: -3.055 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: 9, replica: 10 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -139.579301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.579301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.579301 (E_RNA) where: Base-Base interactions energy: -73.593 where: short stacking energy: -34.375 Base-Backbone interact. energy: -0.557 local terms energy: -65.428953 where: bonds (distance) C4'-P energy: -14.008 bonds (distance) P-C4' energy: -17.905 flat angles C4'-P-C4' energy: -14.209 flat angles P-C4'-P energy: -12.874 tors. eta vs tors. theta energy: -6.434 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: 10, replica: 3 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -126.447920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.447920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.502984 (E_RNA) where: Base-Base interactions energy: -75.272 where: short stacking energy: -40.247 Base-Backbone interact. energy: -0.262 local terms energy: -50.968704 where: bonds (distance) C4'-P energy: -12.706 bonds (distance) P-C4' energy: -14.009 flat angles C4'-P-C4' energy: -8.398 flat angles P-C4'-P energy: -4.745 tors. eta vs tors. theta energy: -11.110 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: 5 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -243.796593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.796593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.967309 (E_RNA) where: Base-Base interactions energy: -164.325 where: short stacking energy: -68.692 Base-Backbone interact. energy: -0.828 local terms energy: -80.813742 where: bonds (distance) C4'-P energy: -15.928 bonds (distance) P-C4' energy: -15.574 flat angles C4'-P-C4' energy: -18.479 flat angles P-C4'-P energy: -13.190 tors. eta vs tors. theta energy: -17.642 Dist. restrs. and SS energy: 2.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -231.951699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.951699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.756672 (E_RNA) where: Base-Base interactions energy: -156.942 where: short stacking energy: -60.532 Base-Backbone interact. energy: -0.260 local terms energy: -76.554092 where: bonds (distance) C4'-P energy: -15.179 bonds (distance) P-C4' energy: -15.183 flat angles C4'-P-C4' energy: -15.767 flat angles P-C4'-P energy: -13.318 tors. eta vs tors. theta energy: -17.106 Dist. restrs. and SS energy: 1.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -174.604811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.604811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.770664 (E_RNA) where: Base-Base interactions energy: -108.925 where: short stacking energy: -48.880 Base-Backbone interact. energy: -0.288 local terms energy: -66.557523 where: bonds (distance) C4'-P energy: -13.658 bonds (distance) P-C4' energy: -15.430 flat angles C4'-P-C4' energy: -13.751 flat angles P-C4'-P energy: -13.248 tors. eta vs tors. theta energy: -10.470 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -173.635479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.635479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.635479 (E_RNA) where: Base-Base interactions energy: -113.252 where: short stacking energy: -50.778 Base-Backbone interact. energy: -2.686 local terms energy: -57.697339 where: bonds (distance) C4'-P energy: -12.532 bonds (distance) P-C4' energy: -17.213 flat angles C4'-P-C4' energy: -10.690 flat angles P-C4'-P energy: -5.622 tors. eta vs tors. theta energy: -11.640 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: 5, replica: 8 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -146.709702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.709702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.709702 (E_RNA) where: Base-Base interactions energy: -86.570 where: short stacking energy: -50.617 Base-Backbone interact. energy: -0.359 local terms energy: -59.780523 where: bonds (distance) C4'-P energy: -14.574 bonds (distance) P-C4' energy: -13.247 flat angles C4'-P-C4' energy: -17.275 flat angles P-C4'-P energy: -5.561 tors. eta vs tors. theta energy: -9.123 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: 6, replica: 6 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -155.257742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.257742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.257742 (E_RNA) where: Base-Base interactions energy: -92.115 where: short stacking energy: -41.532 Base-Backbone interact. energy: -0.028 local terms energy: -63.114739 where: bonds (distance) C4'-P energy: -16.031 bonds (distance) P-C4' energy: -10.088 flat angles C4'-P-C4' energy: -14.120 flat angles P-C4'-P energy: -13.306 tors. eta vs tors. theta energy: -9.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -146.742725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.742725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.742725 (E_RNA) where: Base-Base interactions energy: -92.378 where: short stacking energy: -44.417 Base-Backbone interact. energy: 2.982 local terms energy: -57.346659 where: bonds (distance) C4'-P energy: -12.860 bonds (distance) P-C4' energy: -9.323 flat angles C4'-P-C4' energy: -13.771 flat angles P-C4'-P energy: -11.140 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: 10 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -145.533518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.533518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.533518 (E_RNA) where: Base-Base interactions energy: -87.166 where: short stacking energy: -39.594 Base-Backbone interact. energy: -0.070 local terms energy: -58.297789 where: bonds (distance) C4'-P energy: -14.514 bonds (distance) P-C4' energy: -14.029 flat angles C4'-P-C4' energy: -9.282 flat angles P-C4'-P energy: -8.281 tors. eta vs tors. theta energy: -12.191 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: 9, replica: 2 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -133.297369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.297369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.915965 (E_RNA) where: Base-Base interactions energy: -79.645 where: short stacking energy: -34.899 Base-Backbone interact. energy: -0.079 local terms energy: -56.192399 where: bonds (distance) C4'-P energy: -12.893 bonds (distance) P-C4' energy: -18.424 flat angles C4'-P-C4' energy: -13.651 flat angles P-C4'-P energy: -7.704 tors. eta vs tors. theta energy: -3.520 Dist. restrs. and SS energy: 2.619 (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: 465 Temperature: 1.350000 Total energy: -139.745393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.745393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.745393 (E_RNA) where: Base-Base interactions energy: -75.639 where: short stacking energy: -44.357 Base-Backbone interact. energy: 0.248 local terms energy: -64.354590 where: bonds (distance) C4'-P energy: -15.181 bonds (distance) P-C4' energy: -14.557 flat angles C4'-P-C4' energy: -10.287 flat angles P-C4'-P energy: -11.822 tors. eta vs tors. theta energy: -12.508 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: 1, replica: 5 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -239.643212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.643212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.985453 (E_RNA) where: Base-Base interactions energy: -162.503 where: short stacking energy: -71.356 Base-Backbone interact. energy: -0.263 local terms energy: -79.219893 where: bonds (distance) C4'-P energy: -18.078 bonds (distance) P-C4' energy: -18.407 flat angles C4'-P-C4' energy: -18.309 flat angles P-C4'-P energy: -10.318 tors. eta vs tors. theta energy: -14.107 Dist. restrs. and SS energy: 2.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -232.855969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.855969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.555534 (E_RNA) where: Base-Base interactions energy: -154.101 where: short stacking energy: -63.868 Base-Backbone interact. energy: -0.292 local terms energy: -80.161624 where: bonds (distance) C4'-P energy: -18.051 bonds (distance) P-C4' energy: -17.196 flat angles C4'-P-C4' energy: -18.254 flat angles P-C4'-P energy: -9.643 tors. eta vs tors. theta energy: -17.017 Dist. restrs. and SS energy: 1.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -182.693325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.693325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.777792 (E_RNA) where: Base-Base interactions energy: -107.348 where: short stacking energy: -55.653 Base-Backbone interact. energy: -0.472 local terms energy: -74.957491 where: bonds (distance) C4'-P energy: -18.655 bonds (distance) P-C4' energy: -15.547 flat angles C4'-P-C4' energy: -18.135 flat angles P-C4'-P energy: -10.984 tors. eta vs tors. theta energy: -11.636 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -192.333306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.333306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.354093 (E_RNA) where: Base-Base interactions energy: -131.910 where: short stacking energy: -44.758 Base-Backbone interact. energy: -0.200 local terms energy: -60.244269 where: bonds (distance) C4'-P energy: -11.535 bonds (distance) P-C4' energy: -15.236 flat angles C4'-P-C4' energy: -13.184 flat angles P-C4'-P energy: -7.137 tors. eta vs tors. theta energy: -13.152 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: 6 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -154.294841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.294841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.409669 (E_RNA) where: Base-Base interactions energy: -86.721 where: short stacking energy: -50.276 Base-Backbone interact. energy: -0.048 local terms energy: -67.640671 where: bonds (distance) C4'-P energy: -14.345 bonds (distance) P-C4' energy: -15.938 flat angles C4'-P-C4' energy: -16.362 flat angles P-C4'-P energy: -8.508 tors. eta vs tors. theta energy: -12.488 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: 8 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -134.534761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.534761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.534761 (E_RNA) where: Base-Base interactions energy: -73.160 where: short stacking energy: -35.027 Base-Backbone interact. energy: -1.136 local terms energy: -60.238841 where: bonds (distance) C4'-P energy: -16.088 bonds (distance) P-C4' energy: -13.215 flat angles C4'-P-C4' energy: -16.421 flat angles P-C4'-P energy: -4.705 tors. eta vs tors. theta energy: -9.810 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: 7, replica: 10 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -135.236958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.236958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.259086 (E_RNA) where: Base-Base interactions energy: -83.371 where: short stacking energy: -42.756 Base-Backbone interact. energy: -1.467 local terms energy: -50.421796 where: bonds (distance) C4'-P energy: -6.389 bonds (distance) P-C4' energy: -12.336 flat angles C4'-P-C4' energy: -15.734 flat angles P-C4'-P energy: -4.123 tors. eta vs tors. theta energy: -11.839 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: 4 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -135.537883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.537883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.614271 (E_RNA) where: Base-Base interactions energy: -83.951 where: short stacking energy: -45.282 Base-Backbone interact. energy: -0.716 local terms energy: -50.947270 where: bonds (distance) C4'-P energy: -12.657 bonds (distance) P-C4' energy: -15.619 flat angles C4'-P-C4' energy: -10.459 flat angles P-C4'-P energy: -6.350 tors. eta vs tors. theta energy: -5.862 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -113.999046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.999046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.999046 (E_RNA) where: Base-Base interactions energy: -71.566 where: short stacking energy: -34.615 Base-Backbone interact. energy: 0.666 local terms energy: -43.099091 where: bonds (distance) C4'-P energy: -10.176 bonds (distance) P-C4' energy: -10.528 flat angles C4'-P-C4' energy: -11.118 flat angles P-C4'-P energy: -10.128 tors. eta vs tors. theta energy: -1.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -117.185918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.185918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.192561 (E_RNA) where: Base-Base interactions energy: -64.657 where: short stacking energy: -27.678 Base-Backbone interact. energy: -0.692 local terms energy: -51.843632 where: bonds (distance) C4'-P energy: -16.450 bonds (distance) P-C4' energy: -12.737 flat angles C4'-P-C4' energy: -16.434 flat angles P-C4'-P energy: -3.526 tors. eta vs tors. theta energy: -2.697 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: 467 Temperature: 0.900000 Total energy: -230.854476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.854476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.659177 (E_RNA) where: Base-Base interactions energy: -158.349 where: short stacking energy: -61.449 Base-Backbone interact. energy: -0.222 local terms energy: -74.088244 where: bonds (distance) C4'-P energy: -15.376 bonds (distance) P-C4' energy: -14.325 flat angles C4'-P-C4' energy: -17.930 flat angles P-C4'-P energy: -11.884 tors. eta vs tors. theta energy: -14.573 Dist. restrs. and SS energy: 1.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -231.469899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.469899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.994088 (E_RNA) where: Base-Base interactions energy: -166.076 where: short stacking energy: -61.992 Base-Backbone interact. energy: -0.194 local terms energy: -66.723958 where: bonds (distance) C4'-P energy: -13.133 bonds (distance) P-C4' energy: -15.469 flat angles C4'-P-C4' energy: -12.610 flat angles P-C4'-P energy: -10.479 tors. eta vs tors. theta energy: -15.033 Dist. restrs. and SS energy: 1.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -186.889429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.889429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.889429 (E_RNA) where: Base-Base interactions energy: -127.698 where: short stacking energy: -56.135 Base-Backbone interact. energy: -0.118 local terms energy: -59.074375 where: bonds (distance) C4'-P energy: -9.412 bonds (distance) P-C4' energy: -16.995 flat angles C4'-P-C4' energy: -13.396 flat angles P-C4'-P energy: -10.469 tors. eta vs tors. theta energy: -8.802 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: 7 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -200.765794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.765794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.768696 (E_RNA) where: Base-Base interactions energy: -148.841 where: short stacking energy: -58.762 Base-Backbone interact. energy: -1.133 local terms energy: -50.794411 where: bonds (distance) C4'-P energy: -9.887 bonds (distance) P-C4' energy: -12.100 flat angles C4'-P-C4' energy: -13.815 flat angles P-C4'-P energy: -5.510 tors. eta vs tors. theta energy: -9.482 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -163.795383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.795383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.799086 (E_RNA) where: Base-Base interactions energy: -108.861 where: short stacking energy: -44.672 Base-Backbone interact. energy: -0.057 local terms energy: -54.881475 where: bonds (distance) C4'-P energy: -13.874 bonds (distance) P-C4' energy: -10.235 flat angles C4'-P-C4' energy: -13.632 flat angles P-C4'-P energy: -9.319 tors. eta vs tors. theta energy: -7.822 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: 467 Temperature: 1.150000 Total energy: -150.016507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.016507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.284933 (E_RNA) where: Base-Base interactions energy: -85.747 where: short stacking energy: -50.131 Base-Backbone interact. energy: -0.091 local terms energy: -65.447254 where: bonds (distance) C4'-P energy: -13.662 bonds (distance) P-C4' energy: -10.830 flat angles C4'-P-C4' energy: -17.466 flat angles P-C4'-P energy: -12.331 tors. eta vs tors. theta energy: -11.159 Dist. restrs. and SS energy: 1.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -144.667431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.667431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.628551 (E_RNA) where: Base-Base interactions energy: -76.035 where: short stacking energy: -41.971 Base-Backbone interact. energy: -0.190 local terms energy: -70.402995 where: bonds (distance) C4'-P energy: -12.359 bonds (distance) P-C4' energy: -18.566 flat angles C4'-P-C4' energy: -17.763 flat angles P-C4'-P energy: -11.835 tors. eta vs tors. theta energy: -9.880 Dist. restrs. and SS energy: 1.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -135.531362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.531362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.531362 (E_RNA) where: Base-Base interactions energy: -76.748 where: short stacking energy: -39.689 Base-Backbone interact. energy: -0.005 local terms energy: -58.778576 where: bonds (distance) C4'-P energy: -13.069 bonds (distance) P-C4' energy: -12.624 flat angles C4'-P-C4' energy: -14.177 flat angles P-C4'-P energy: -11.694 tors. eta vs tors. theta energy: -7.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -128.812261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.812261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.812261 (E_RNA) where: Base-Base interactions energy: -83.759 where: short stacking energy: -41.750 Base-Backbone interact. energy: -0.143 local terms energy: -44.910467 where: bonds (distance) C4'-P energy: -9.976 bonds (distance) P-C4' energy: -14.908 flat angles C4'-P-C4' energy: -10.452 flat angles P-C4'-P energy: -7.020 tors. eta vs tors. theta energy: -2.554 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: 10, replica: 2 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -137.459671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.459671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.472125 (E_RNA) where: Base-Base interactions energy: -80.332 where: short stacking energy: -40.969 Base-Backbone interact. energy: 1.364 local terms energy: -58.503862 where: bonds (distance) C4'-P energy: -5.594 bonds (distance) P-C4' energy: -15.493 flat angles C4'-P-C4' energy: -16.902 flat angles P-C4'-P energy: -10.585 tors. eta vs tors. theta energy: -9.929 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: 9 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -245.315264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.315264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.732483 (E_RNA) where: Base-Base interactions energy: -176.405 where: short stacking energy: -59.051 Base-Backbone interact. energy: -0.298 local terms energy: -70.029048 where: bonds (distance) C4'-P energy: -16.267 bonds (distance) P-C4' energy: -13.759 flat angles C4'-P-C4' energy: -16.024 flat angles P-C4'-P energy: -5.278 tors. eta vs tors. theta energy: -18.701 Dist. restrs. and SS energy: 1.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -233.120080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.120080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.616061 (E_RNA) where: Base-Base interactions energy: -162.719 where: short stacking energy: -57.313 Base-Backbone interact. energy: -0.462 local terms energy: -71.435749 where: bonds (distance) C4'-P energy: -14.573 bonds (distance) P-C4' energy: -16.733 flat angles C4'-P-C4' energy: -15.842 flat angles P-C4'-P energy: -8.743 tors. eta vs tors. theta energy: -15.544 Dist. restrs. and SS energy: 1.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -176.241653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.241653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.400476 (E_RNA) where: Base-Base interactions energy: -110.490 where: short stacking energy: -50.624 Base-Backbone interact. energy: -0.185 local terms energy: -65.724772 where: bonds (distance) C4'-P energy: -12.725 bonds (distance) P-C4' energy: -17.066 flat angles C4'-P-C4' energy: -14.257 flat angles P-C4'-P energy: -12.737 tors. eta vs tors. theta energy: -8.940 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: 4, replica: 7 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -196.075621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.075621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.315182 (E_RNA) where: Base-Base interactions energy: -138.398 where: short stacking energy: -49.500 Base-Backbone interact. energy: -0.199 local terms energy: -57.717771 where: bonds (distance) C4'-P energy: -14.408 bonds (distance) P-C4' energy: -12.070 flat angles C4'-P-C4' energy: -9.326 flat angles P-C4'-P energy: -6.389 tors. eta vs tors. theta energy: -15.524 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: 5, replica: 10 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -156.682476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.682476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.472838 (E_RNA) where: Base-Base interactions energy: -99.623 where: short stacking energy: -49.160 Base-Backbone interact. energy: -0.093 local terms energy: -58.756347 where: bonds (distance) C4'-P energy: -16.089 bonds (distance) P-C4' energy: -14.421 flat angles C4'-P-C4' energy: -15.244 flat angles P-C4'-P energy: -6.671 tors. eta vs tors. theta energy: -6.331 Dist. restrs. and SS energy: 1.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -162.169989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.169989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.201407 (E_RNA) where: Base-Base interactions energy: -99.973 where: short stacking energy: -44.753 Base-Backbone interact. energy: -0.659 local terms energy: -61.569126 where: bonds (distance) C4'-P energy: -15.199 bonds (distance) P-C4' energy: -14.662 flat angles C4'-P-C4' energy: -13.012 flat angles P-C4'-P energy: -8.316 tors. eta vs tors. theta energy: -10.380 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: 468 Temperature: 1.200000 Total energy: -151.497375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.497375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.497375 (E_RNA) where: Base-Base interactions energy: -87.066 where: short stacking energy: -45.917 Base-Backbone interact. energy: -0.045 local terms energy: -64.386522 where: bonds (distance) C4'-P energy: -16.018 bonds (distance) P-C4' energy: -16.583 flat angles C4'-P-C4' energy: -14.299 flat angles P-C4'-P energy: -6.101 tors. eta vs tors. theta energy: -11.387 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: 8, replica: 3 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -141.015526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.015526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.015526 (E_RNA) where: Base-Base interactions energy: -83.948 where: short stacking energy: -41.480 Base-Backbone interact. energy: -0.025 local terms energy: -57.042387 where: bonds (distance) C4'-P energy: -14.611 bonds (distance) P-C4' energy: -12.911 flat angles C4'-P-C4' energy: -13.141 flat angles P-C4'-P energy: -9.132 tors. eta vs tors. theta energy: -7.246 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: 9, replica: 2 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -144.142857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.142857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.381996 (E_RNA) where: Base-Base interactions energy: -88.130 where: short stacking energy: -45.052 Base-Backbone interact. energy: -0.089 local terms energy: -56.162673 where: bonds (distance) C4'-P energy: -13.998 bonds (distance) P-C4' energy: -7.683 flat angles C4'-P-C4' energy: -11.451 flat angles P-C4'-P energy: -7.770 tors. eta vs tors. theta energy: -15.262 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: 4 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -140.274189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.274189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.385262 (E_RNA) where: Base-Base interactions energy: -85.731 where: short stacking energy: -39.101 Base-Backbone interact. energy: -0.206 local terms energy: -54.448239 where: bonds (distance) C4'-P energy: -11.711 bonds (distance) P-C4' energy: -14.796 flat angles C4'-P-C4' energy: -17.381 flat angles P-C4'-P energy: -6.169 tors. eta vs tors. theta energy: -4.391 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -236.697372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.697372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.715478 (E_RNA) where: Base-Base interactions energy: -160.244 where: short stacking energy: -57.995 Base-Backbone interact. energy: -0.284 local terms energy: -77.187452 where: bonds (distance) C4'-P energy: -16.316 bonds (distance) P-C4' energy: -18.572 flat angles C4'-P-C4' energy: -17.203 flat angles P-C4'-P energy: -8.769 tors. eta vs tors. theta energy: -16.327 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -229.380100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.380100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.731247 (E_RNA) where: Base-Base interactions energy: -159.276 where: short stacking energy: -63.561 Base-Backbone interact. energy: -0.132 local terms energy: -71.323000 where: bonds (distance) C4'-P energy: -16.005 bonds (distance) P-C4' energy: -15.941 flat angles C4'-P-C4' energy: -14.272 flat angles P-C4'-P energy: -7.941 tors. eta vs tors. theta energy: -17.163 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -171.306639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.306639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.387432 (E_RNA) where: Base-Base interactions energy: -99.798 where: short stacking energy: -60.636 Base-Backbone interact. energy: -0.714 local terms energy: -70.876072 where: bonds (distance) C4'-P energy: -13.735 bonds (distance) P-C4' energy: -16.580 flat angles C4'-P-C4' energy: -15.604 flat angles P-C4'-P energy: -9.519 tors. eta vs tors. theta energy: -15.439 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: 7 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -196.963654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.963654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.963654 (E_RNA) where: Base-Base interactions energy: -123.511 where: short stacking energy: -50.628 Base-Backbone interact. energy: -0.751 local terms energy: -72.702101 where: bonds (distance) C4'-P energy: -17.667 bonds (distance) P-C4' energy: -14.994 flat angles C4'-P-C4' energy: -16.789 flat angles P-C4'-P energy: -7.642 tors. eta vs tors. theta energy: -15.610 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: 5, replica: 10 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -161.699197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.699197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.835527 (E_RNA) where: Base-Base interactions energy: -105.145 where: short stacking energy: -44.984 Base-Backbone interact. energy: 1.258 local terms energy: -57.948705 where: bonds (distance) C4'-P energy: -10.246 bonds (distance) P-C4' energy: -15.442 flat angles C4'-P-C4' energy: -12.884 flat angles P-C4'-P energy: -8.498 tors. eta vs tors. theta energy: -10.879 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: 6 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -162.108679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.108679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.402506 (E_RNA) where: Base-Base interactions energy: -94.593 where: short stacking energy: -38.029 Base-Backbone interact. energy: 0.602 local terms energy: -68.411335 where: bonds (distance) C4'-P energy: -15.981 bonds (distance) P-C4' energy: -15.755 flat angles C4'-P-C4' energy: -17.641 flat angles P-C4'-P energy: -10.705 tors. eta vs tors. theta energy: -8.329 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: 7, replica: 8 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -145.541984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.541984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.572949 (E_RNA) where: Base-Base interactions energy: -80.063 where: short stacking energy: -35.009 Base-Backbone interact. energy: -0.004 local terms energy: -65.506091 where: bonds (distance) C4'-P energy: -12.896 bonds (distance) P-C4' energy: -17.539 flat angles C4'-P-C4' energy: -16.070 flat angles P-C4'-P energy: -6.862 tors. eta vs tors. theta energy: -12.138 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: 469 Temperature: 1.250000 Total energy: -164.015874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.015874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.260418 (E_RNA) where: Base-Base interactions energy: -108.776 where: short stacking energy: -45.281 Base-Backbone interact. energy: -0.147 local terms energy: -55.337247 where: bonds (distance) C4'-P energy: -11.257 bonds (distance) P-C4' energy: -16.843 flat angles C4'-P-C4' energy: -10.201 flat angles P-C4'-P energy: -7.033 tors. eta vs tors. theta energy: -10.002 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: 9, replica: 3 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -133.024652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.024652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.024652 (E_RNA) where: Base-Base interactions energy: -90.498 where: short stacking energy: -34.945 Base-Backbone interact. energy: -0.071 local terms energy: -42.455776 where: bonds (distance) C4'-P energy: -10.106 bonds (distance) P-C4' energy: -6.122 flat angles C4'-P-C4' energy: -9.040 flat angles P-C4'-P energy: -5.596 tors. eta vs tors. theta energy: -11.592 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: 10, replica: 4 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -133.792819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.792819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.795006 (E_RNA) where: Base-Base interactions energy: -87.275 where: short stacking energy: -37.788 Base-Backbone interact. energy: -0.175 local terms energy: -46.344582 where: bonds (distance) C4'-P energy: -12.614 bonds (distance) P-C4' energy: -13.233 flat angles C4'-P-C4' energy: -9.472 flat angles P-C4'-P energy: -5.882 tors. eta vs tors. theta energy: -5.144 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: 470 Temperature: 0.900000 Total energy: -232.130610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.130610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.368380 (E_RNA) where: Base-Base interactions energy: -159.476 where: short stacking energy: -65.412 Base-Backbone interact. energy: 0.482 local terms energy: -75.374600 where: bonds (distance) C4'-P energy: -15.669 bonds (distance) P-C4' energy: -18.451 flat angles C4'-P-C4' energy: -13.493 flat angles P-C4'-P energy: -10.181 tors. eta vs tors. theta energy: -17.581 Dist. restrs. and SS energy: 2.238 (S_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: 470 Temperature: 0.950000 Total energy: -227.437356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.437356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.527397 (E_RNA) where: Base-Base interactions energy: -155.853 where: short stacking energy: -67.868 Base-Backbone interact. energy: 1.357 local terms energy: -74.031048 where: bonds (distance) C4'-P energy: -14.765 bonds (distance) P-C4' energy: -17.927 flat angles C4'-P-C4' energy: -16.635 flat angles P-C4'-P energy: -12.516 tors. eta vs tors. theta energy: -12.188 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -203.693517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.693517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.734464 (E_RNA) where: Base-Base interactions energy: -131.646 where: short stacking energy: -52.819 Base-Backbone interact. energy: -0.181 local terms energy: -71.907201 where: bonds (distance) C4'-P energy: -16.904 bonds (distance) P-C4' energy: -16.223 flat angles C4'-P-C4' energy: -17.909 flat angles P-C4'-P energy: -9.094 tors. eta vs tors. theta energy: -11.778 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -154.118043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.118043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.118043 (E_RNA) where: Base-Base interactions energy: -91.481 where: short stacking energy: -45.203 Base-Backbone interact. energy: -0.102 local terms energy: -62.534443 where: bonds (distance) C4'-P energy: -13.956 bonds (distance) P-C4' energy: -11.638 flat angles C4'-P-C4' energy: -14.993 flat angles P-C4'-P energy: -10.960 tors. eta vs tors. theta energy: -10.989 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: 5, replica: 6 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -167.388393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.388393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.247664 (E_RNA) where: Base-Base interactions energy: -103.734 where: short stacking energy: -46.207 Base-Backbone interact. energy: -0.046 local terms energy: -64.468146 where: bonds (distance) C4'-P energy: -14.962 bonds (distance) P-C4' energy: -13.641 flat angles C4'-P-C4' energy: -12.764 flat angles P-C4'-P energy: -8.790 tors. eta vs tors. theta energy: -14.311 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -163.020896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.020896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.103724 (E_RNA) where: Base-Base interactions energy: -95.392 where: short stacking energy: -45.511 Base-Backbone interact. energy: -0.010 local terms energy: -67.701491 where: bonds (distance) C4'-P energy: -14.423 bonds (distance) P-C4' energy: -14.914 flat angles C4'-P-C4' energy: -14.603 flat angles P-C4'-P energy: -8.215 tors. eta vs tors. theta energy: -15.546 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: 7, replica: 2 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -186.076650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.076650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.382532 (E_RNA) where: Base-Base interactions energy: -120.011 where: short stacking energy: -48.383 Base-Backbone interact. energy: -0.795 local terms energy: -65.577056 where: bonds (distance) C4'-P energy: -12.727 bonds (distance) P-C4' energy: -14.060 flat angles C4'-P-C4' energy: -17.094 flat angles P-C4'-P energy: -4.783 tors. eta vs tors. theta energy: -16.912 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: 8 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -141.078091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.078091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.097566 (E_RNA) where: Base-Base interactions energy: -80.900 where: short stacking energy: -46.641 Base-Backbone interact. energy: 0.546 local terms energy: -60.743567 where: bonds (distance) C4'-P energy: -16.831 bonds (distance) P-C4' energy: -11.515 flat angles C4'-P-C4' energy: -13.963 flat angles P-C4'-P energy: -8.785 tors. eta vs tors. theta energy: -9.649 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: 4 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -134.645814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.645814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.664730 (E_RNA) where: Base-Base interactions energy: -86.330 where: short stacking energy: -40.029 Base-Backbone interact. energy: -0.739 local terms energy: -47.596375 where: bonds (distance) C4'-P energy: -11.456 bonds (distance) P-C4' energy: -13.832 flat angles C4'-P-C4' energy: -13.315 flat angles P-C4'-P energy: -4.327 tors. eta vs tors. theta energy: -4.667 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -121.843286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.843286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.944471 (E_RNA) where: Base-Base interactions energy: -72.215 where: short stacking energy: -31.134 Base-Backbone interact. energy: -0.218 local terms energy: -49.512330 where: bonds (distance) C4'-P energy: -15.561 bonds (distance) P-C4' energy: -14.226 flat angles C4'-P-C4' energy: -9.691 flat angles P-C4'-P energy: -11.369 tors. eta vs tors. theta energy: 1.334 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: 9 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -240.313870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.313870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.008259 (E_RNA) where: Base-Base interactions energy: -166.944 where: short stacking energy: -66.709 Base-Backbone interact. energy: 0.473 local terms energy: -75.537569 where: bonds (distance) C4'-P energy: -16.105 bonds (distance) P-C4' energy: -17.984 flat angles C4'-P-C4' energy: -12.418 flat angles P-C4'-P energy: -13.511 tors. eta vs tors. theta energy: -15.519 Dist. restrs. and SS energy: 1.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -215.252342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.252342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.379240 (E_RNA) where: Base-Base interactions energy: -141.103 where: short stacking energy: -54.009 Base-Backbone interact. energy: -0.221 local terms energy: -74.055658 where: bonds (distance) C4'-P energy: -13.351 bonds (distance) P-C4' energy: -18.035 flat angles C4'-P-C4' energy: -15.987 flat angles P-C4'-P energy: -11.650 tors. eta vs tors. theta energy: -15.033 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: 471 Temperature: 1.000000 Total energy: -229.298093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.298093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.564247 (E_RNA) where: Base-Base interactions energy: -158.526 where: short stacking energy: -56.283 Base-Backbone interact. energy: -0.924 local terms energy: -72.113927 where: bonds (distance) C4'-P energy: -12.300 bonds (distance) P-C4' energy: -18.595 flat angles C4'-P-C4' energy: -16.708 flat angles P-C4'-P energy: -9.188 tors. eta vs tors. theta energy: -15.323 Dist. restrs. and SS energy: 2.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -179.443080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.443080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.464703 (E_RNA) where: Base-Base interactions energy: -113.125 where: short stacking energy: -49.168 Base-Backbone interact. energy: -0.010 local terms energy: -66.330557 where: bonds (distance) C4'-P energy: -14.076 bonds (distance) P-C4' energy: -17.125 flat angles C4'-P-C4' energy: -16.572 flat angles P-C4'-P energy: -2.227 tors. eta vs tors. theta energy: -16.330 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: 1 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -151.859165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.859165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.859165 (E_RNA) where: Base-Base interactions energy: -90.824 where: short stacking energy: -23.266 Base-Backbone interact. energy: -0.673 local terms energy: -60.362393 where: bonds (distance) C4'-P energy: -17.633 bonds (distance) P-C4' energy: -18.032 flat angles C4'-P-C4' energy: -16.176 flat angles P-C4'-P energy: -9.581 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: 6, replica: 2 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -159.721354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.721354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.745996 (E_RNA) where: Base-Base interactions energy: -96.551 where: short stacking energy: -43.682 Base-Backbone interact. energy: -0.018 local terms energy: -63.176986 where: bonds (distance) C4'-P energy: -12.344 bonds (distance) P-C4' energy: -15.828 flat angles C4'-P-C4' energy: -15.447 flat angles P-C4'-P energy: -7.983 tors. eta vs tors. theta energy: -11.575 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: 10 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -158.544249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.544249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.683154 (E_RNA) where: Base-Base interactions energy: -101.672 where: short stacking energy: -50.571 Base-Backbone interact. energy: 0.631 local terms energy: -57.642786 where: bonds (distance) C4'-P energy: -13.984 bonds (distance) P-C4' energy: -13.609 flat angles C4'-P-C4' energy: -15.745 flat angles P-C4'-P energy: -3.581 tors. eta vs tors. theta energy: -10.723 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: 4 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -135.527704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.527704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.590521 (E_RNA) where: Base-Base interactions energy: -80.967 where: short stacking energy: -32.357 Base-Backbone interact. energy: -1.293 local terms energy: -53.330515 where: bonds (distance) C4'-P energy: -14.735 bonds (distance) P-C4' energy: -12.906 flat angles C4'-P-C4' energy: -14.341 flat angles P-C4'-P energy: -7.964 tors. eta vs tors. theta energy: -3.384 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: 8 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -139.716465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.716465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.945592 (E_RNA) where: Base-Base interactions energy: -82.528 where: short stacking energy: -34.401 Base-Backbone interact. energy: -0.098 local terms energy: -57.318744 where: bonds (distance) C4'-P energy: -14.175 bonds (distance) P-C4' energy: -12.720 flat angles C4'-P-C4' energy: -16.064 flat angles P-C4'-P energy: -9.433 tors. eta vs tors. theta energy: -4.927 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: 10, replica: 3 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -119.773697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.773697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.773697 (E_RNA) where: Base-Base interactions energy: -68.129 where: short stacking energy: -30.412 Base-Backbone interact. energy: -0.328 local terms energy: -51.316785 where: bonds (distance) C4'-P energy: -15.313 bonds (distance) P-C4' energy: -13.889 flat angles C4'-P-C4' energy: -12.506 flat angles P-C4'-P energy: -7.114 tors. eta vs tors. theta energy: -2.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -223.602694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.602694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.602694 (E_RNA) where: Base-Base interactions energy: -152.855 where: short stacking energy: -58.924 Base-Backbone interact. energy: -0.102 local terms energy: -70.645607 where: bonds (distance) C4'-P energy: -15.481 bonds (distance) P-C4' energy: -15.878 flat angles C4'-P-C4' energy: -13.082 flat angles P-C4'-P energy: -9.937 tors. eta vs tors. theta energy: -16.267 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: 2, replica: 9 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -230.680850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.680850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.733674 (E_RNA) where: Base-Base interactions energy: -155.114 where: short stacking energy: -65.978 Base-Backbone interact. energy: -0.161 local terms energy: -77.458964 where: bonds (distance) C4'-P energy: -15.219 bonds (distance) P-C4' energy: -16.039 flat angles C4'-P-C4' energy: -16.287 flat angles P-C4'-P energy: -12.267 tors. eta vs tors. theta energy: -17.647 Dist. restrs. and SS energy: 2.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -231.467653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.467653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.178445 (E_RNA) where: Base-Base interactions energy: -165.596 where: short stacking energy: -64.089 Base-Backbone interact. energy: 5.622 local terms energy: -73.204438 where: bonds (distance) C4'-P energy: -12.590 bonds (distance) P-C4' energy: -14.772 flat angles C4'-P-C4' energy: -16.253 flat angles P-C4'-P energy: -10.466 tors. eta vs tors. theta energy: -19.125 Dist. restrs. and SS energy: 1.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -161.105500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.105500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.219530 (E_RNA) where: Base-Base interactions energy: -98.603 where: short stacking energy: -60.763 Base-Backbone interact. energy: -0.061 local terms energy: -62.554963 where: bonds (distance) C4'-P energy: -12.436 bonds (distance) P-C4' energy: -18.348 flat angles C4'-P-C4' energy: -11.948 flat angles P-C4'-P energy: -5.393 tors. eta vs tors. theta energy: -14.429 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: 472 Temperature: 1.100000 Total energy: -150.662367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.662367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.662367 (E_RNA) where: Base-Base interactions energy: -85.088 where: short stacking energy: -45.490 Base-Backbone interact. energy: -0.217 local terms energy: -65.356679 where: bonds (distance) C4'-P energy: -15.632 bonds (distance) P-C4' energy: -16.305 flat angles C4'-P-C4' energy: -8.155 flat angles P-C4'-P energy: -13.152 tors. eta vs tors. theta energy: -12.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -143.389546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.389546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.395162 (E_RNA) where: Base-Base interactions energy: -96.376 where: short stacking energy: -30.266 Base-Backbone interact. energy: -0.924 local terms energy: -46.095443 where: bonds (distance) C4'-P energy: -12.946 bonds (distance) P-C4' energy: -8.619 flat angles C4'-P-C4' energy: -13.137 flat angles P-C4'-P energy: -10.469 tors. eta vs tors. theta energy: -0.924 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: 10 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -165.334238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.334238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.347122 (E_RNA) where: Base-Base interactions energy: -94.257 where: short stacking energy: -51.393 Base-Backbone interact. energy: -0.009 local terms energy: -71.081411 where: bonds (distance) C4'-P energy: -13.562 bonds (distance) P-C4' energy: -18.186 flat angles C4'-P-C4' energy: -16.564 flat angles P-C4'-P energy: -6.283 tors. eta vs tors. theta energy: -16.485 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: 4 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -138.759070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.759070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.759070 (E_RNA) where: Base-Base interactions energy: -79.909 where: short stacking energy: -38.027 Base-Backbone interact. energy: -0.956 local terms energy: -57.893688 where: bonds (distance) C4'-P energy: -14.206 bonds (distance) P-C4' energy: -14.935 flat angles C4'-P-C4' energy: -13.468 flat angles P-C4'-P energy: -9.412 tors. eta vs tors. theta energy: -5.873 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: 3 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -136.844841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.844841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.873377 (E_RNA) where: Base-Base interactions energy: -83.870 where: short stacking energy: -30.378 Base-Backbone interact. energy: -0.465 local terms energy: -52.537828 where: bonds (distance) C4'-P energy: -10.822 bonds (distance) P-C4' energy: -14.383 flat angles C4'-P-C4' energy: -14.969 flat angles P-C4'-P energy: -9.686 tors. eta vs tors. theta energy: -2.677 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: 8 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -128.202186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.202186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.206213 (E_RNA) where: Base-Base interactions energy: -74.579 where: short stacking energy: -34.928 Base-Backbone interact. energy: -0.199 local terms energy: -53.428218 where: bonds (distance) C4'-P energy: -10.913 bonds (distance) P-C4' energy: -17.536 flat angles C4'-P-C4' energy: -11.533 flat angles P-C4'-P energy: -4.809 tors. eta vs tors. theta energy: -8.638 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -219.373044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.373044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.656682 (E_RNA) where: Base-Base interactions energy: -149.764 where: short stacking energy: -50.306 Base-Backbone interact. energy: 0.633 local terms energy: -70.525760 where: bonds (distance) C4'-P energy: -16.047 bonds (distance) P-C4' energy: -15.889 flat angles C4'-P-C4' energy: -17.992 flat angles P-C4'-P energy: -5.379 tors. eta vs tors. theta energy: -15.219 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: 2, replica: 5 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -221.996048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.996048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.594527 (E_RNA) where: Base-Base interactions energy: -162.855 where: short stacking energy: -64.579 Base-Backbone interact. energy: -0.497 local terms energy: -60.242426 where: bonds (distance) C4'-P energy: -12.135 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -6.325 flat angles P-C4'-P energy: -10.864 tors. eta vs tors. theta energy: -16.019 Dist. restrs. and SS energy: 1.598 (S_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: 473 Temperature: 1.000000 Total energy: -226.857425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.857425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.397558 (E_RNA) where: Base-Base interactions energy: -161.276 where: short stacking energy: -66.397 Base-Backbone interact. energy: 0.979 local terms energy: -68.100181 where: bonds (distance) C4'-P energy: -13.799 bonds (distance) P-C4' energy: -13.540 flat angles C4'-P-C4' energy: -18.963 flat angles P-C4'-P energy: -4.467 tors. eta vs tors. theta energy: -17.331 Dist. restrs. and SS energy: 1.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -159.356585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.356585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.491462 (E_RNA) where: Base-Base interactions energy: -98.461 where: short stacking energy: -53.582 Base-Backbone interact. energy: -0.012 local terms energy: -61.018933 where: bonds (distance) C4'-P energy: -11.737 bonds (distance) P-C4' energy: -15.013 flat angles C4'-P-C4' energy: -12.658 flat angles P-C4'-P energy: -6.145 tors. eta vs tors. theta energy: -15.466 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: 5, replica: 2 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -162.369597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.369597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.369597 (E_RNA) where: Base-Base interactions energy: -94.383 where: short stacking energy: -39.198 Base-Backbone interact. energy: -0.200 local terms energy: -67.786519 where: bonds (distance) C4'-P energy: -13.769 bonds (distance) P-C4' energy: -18.333 flat angles C4'-P-C4' energy: -16.127 flat angles P-C4'-P energy: -9.193 tors. eta vs tors. theta energy: -10.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -167.304916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.304916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.327638 (E_RNA) where: Base-Base interactions energy: -104.478 where: short stacking energy: -46.231 Base-Backbone interact. energy: -1.323 local terms energy: -61.526503 where: bonds (distance) C4'-P energy: -13.003 bonds (distance) P-C4' energy: -17.300 flat angles C4'-P-C4' energy: -12.024 flat angles P-C4'-P energy: -9.457 tors. eta vs tors. theta energy: -9.742 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -162.119850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.119850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.061842 (E_RNA) where: Base-Base interactions energy: -104.666 where: short stacking energy: -51.000 Base-Backbone interact. energy: -0.106 local terms energy: -58.289799 where: bonds (distance) C4'-P energy: -9.221 bonds (distance) P-C4' energy: -14.722 flat angles C4'-P-C4' energy: -16.271 flat angles P-C4'-P energy: -7.613 tors. eta vs tors. theta energy: -10.463 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -136.929832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.929832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.950775 (E_RNA) where: Base-Base interactions energy: -79.356 where: short stacking energy: -37.933 Base-Backbone interact. energy: -0.020 local terms energy: -57.574524 where: bonds (distance) C4'-P energy: -11.935 bonds (distance) P-C4' energy: -12.432 flat angles C4'-P-C4' energy: -16.260 flat angles P-C4'-P energy: -8.846 tors. eta vs tors. theta energy: -8.102 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: 473 Temperature: 1.300000 Total energy: -128.955499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.955499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.046104 (E_RNA) where: Base-Base interactions energy: -78.302 where: short stacking energy: -28.810 Base-Backbone interact. energy: -0.427 local terms energy: -50.316470 where: bonds (distance) C4'-P energy: -12.793 bonds (distance) P-C4' energy: -15.192 flat angles C4'-P-C4' energy: -12.519 flat angles P-C4'-P energy: -6.797 tors. eta vs tors. theta energy: -3.015 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: 473 Temperature: 1.350000 Total energy: -133.130306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.130306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.792339 (E_RNA) where: Base-Base interactions energy: -81.560 where: short stacking energy: -40.501 Base-Backbone interact. energy: -0.022 local terms energy: -52.210090 where: bonds (distance) C4'-P energy: -14.028 bonds (distance) P-C4' energy: -12.589 flat angles C4'-P-C4' energy: -13.339 flat angles P-C4'-P energy: -6.064 tors. eta vs tors. theta energy: -6.191 Dist. restrs. and SS energy: 0.662 (S_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: 474 Temperature: 0.900000 Total energy: -237.613042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.613042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.415527 (E_RNA) where: Base-Base interactions energy: -159.135 where: short stacking energy: -67.869 Base-Backbone interact. energy: -0.335 local terms energy: -79.946262 where: bonds (distance) C4'-P energy: -17.915 bonds (distance) P-C4' energy: -17.625 flat angles C4'-P-C4' energy: -15.729 flat angles P-C4'-P energy: -12.351 tors. eta vs tors. theta energy: -16.326 Dist. restrs. and SS energy: 1.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -213.162068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.162068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.928627 (E_RNA) where: Base-Base interactions energy: -139.777 where: short stacking energy: -52.455 Base-Backbone interact. energy: -0.322 local terms energy: -73.829279 where: bonds (distance) C4'-P energy: -15.748 bonds (distance) P-C4' energy: -16.879 flat angles C4'-P-C4' energy: -14.307 flat angles P-C4'-P energy: -9.103 tors. eta vs tors. theta energy: -17.791 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -236.354765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.354765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.519125 (E_RNA) where: Base-Base interactions energy: -166.650 where: short stacking energy: -61.184 Base-Backbone interact. energy: -0.305 local terms energy: -71.563703 where: bonds (distance) C4'-P energy: -14.914 bonds (distance) P-C4' energy: -15.915 flat angles C4'-P-C4' energy: -14.026 flat angles P-C4'-P energy: -11.203 tors. eta vs tors. theta energy: -15.506 Dist. restrs. and SS energy: 2.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -160.963100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.963100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.043501 (E_RNA) where: Base-Base interactions energy: -94.048 where: short stacking energy: -55.314 Base-Backbone interact. energy: -0.006 local terms energy: -66.989225 where: bonds (distance) C4'-P energy: -13.456 bonds (distance) P-C4' energy: -15.463 flat angles C4'-P-C4' energy: -15.043 flat angles P-C4'-P energy: -8.689 tors. eta vs tors. theta energy: -14.339 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: 5, replica: 10 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -183.150520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.150520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.150520 (E_RNA) where: Base-Base interactions energy: -114.929 where: short stacking energy: -55.059 Base-Backbone interact. energy: -0.292 local terms energy: -67.929878 where: bonds (distance) C4'-P energy: -16.180 bonds (distance) P-C4' energy: -11.365 flat angles C4'-P-C4' energy: -16.937 flat angles P-C4'-P energy: -9.015 tors. eta vs tors. theta energy: -14.434 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: 474 Temperature: 1.150000 Total energy: -163.102684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.102684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.140099 (E_RNA) where: Base-Base interactions energy: -100.525 where: short stacking energy: -48.067 Base-Backbone interact. energy: -0.422 local terms energy: -62.192884 where: bonds (distance) C4'-P energy: -13.092 bonds (distance) P-C4' energy: -14.303 flat angles C4'-P-C4' energy: -15.691 flat angles P-C4'-P energy: -7.719 tors. eta vs tors. theta energy: -11.387 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: 474 Temperature: 1.200000 Total energy: -157.005429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.005429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.044515 (E_RNA) where: Base-Base interactions energy: -88.337 where: short stacking energy: -36.955 Base-Backbone interact. energy: 0.924 local terms energy: -69.632279 where: bonds (distance) C4'-P energy: -15.322 bonds (distance) P-C4' energy: -19.801 flat angles C4'-P-C4' energy: -16.330 flat angles P-C4'-P energy: -7.759 tors. eta vs tors. theta energy: -10.420 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: 474 Temperature: 1.250000 Total energy: -159.959812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.959812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.959812 (E_RNA) where: Base-Base interactions energy: -111.055 where: short stacking energy: -42.963 Base-Backbone interact. energy: -0.101 local terms energy: -48.803851 where: bonds (distance) C4'-P energy: -13.092 bonds (distance) P-C4' energy: -8.133 flat angles C4'-P-C4' energy: -13.786 flat angles P-C4'-P energy: -9.409 tors. eta vs tors. theta energy: -4.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -150.416989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.416989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.273534 (E_RNA) where: Base-Base interactions energy: -96.851 where: short stacking energy: -43.878 Base-Backbone interact. energy: -0.323 local terms energy: -54.099462 where: bonds (distance) C4'-P energy: -14.516 bonds (distance) P-C4' energy: -11.779 flat angles C4'-P-C4' energy: -15.007 flat angles P-C4'-P energy: -2.349 tors. eta vs tors. theta energy: -10.448 Dist. restrs. and SS energy: 0.857 (S_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: 474 Temperature: 1.350000 Total energy: -125.502205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.502205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.502205 (E_RNA) where: Base-Base interactions energy: -78.225 where: short stacking energy: -39.873 Base-Backbone interact. energy: -0.527 local terms energy: -46.750238 where: bonds (distance) C4'-P energy: -10.460 bonds (distance) P-C4' energy: -12.030 flat angles C4'-P-C4' energy: -14.042 flat angles P-C4'-P energy: -4.295 tors. eta vs tors. theta energy: -5.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -233.645330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.645330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.378680 (E_RNA) where: Base-Base interactions energy: -162.009 where: short stacking energy: -68.905 Base-Backbone interact. energy: -1.025 local terms energy: -72.344983 where: bonds (distance) C4'-P energy: -13.017 bonds (distance) P-C4' energy: -15.049 flat angles C4'-P-C4' energy: -17.613 flat angles P-C4'-P energy: -10.804 tors. eta vs tors. theta energy: -15.861 Dist. restrs. and SS energy: 1.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -238.513252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.513252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.097451 (E_RNA) where: Base-Base interactions energy: -164.701 where: short stacking energy: -69.999 Base-Backbone interact. energy: -0.189 local terms energy: -75.207453 where: bonds (distance) C4'-P energy: -14.234 bonds (distance) P-C4' energy: -14.618 flat angles C4'-P-C4' energy: -17.608 flat angles P-C4'-P energy: -12.979 tors. eta vs tors. theta energy: -15.768 Dist. restrs. and SS energy: 1.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -213.013948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.013948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.013948 (E_RNA) where: Base-Base interactions energy: -139.967 where: short stacking energy: -43.084 Base-Backbone interact. energy: -0.244 local terms energy: -72.802099 where: bonds (distance) C4'-P energy: -13.547 bonds (distance) P-C4' energy: -18.877 flat angles C4'-P-C4' energy: -13.838 flat angles P-C4'-P energy: -11.064 tors. eta vs tors. theta energy: -15.477 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: 4, replica: 10 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -197.213251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.213251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.213251 (E_RNA) where: Base-Base interactions energy: -127.672 where: short stacking energy: -57.745 Base-Backbone interact. energy: -0.245 local terms energy: -69.295780 where: bonds (distance) C4'-P energy: -15.497 bonds (distance) P-C4' energy: -15.584 flat angles C4'-P-C4' energy: -16.074 flat angles P-C4'-P energy: -5.703 tors. eta vs tors. theta energy: -16.437 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: 5, replica: 6 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -155.286198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.286198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.351358 (E_RNA) where: Base-Base interactions energy: -91.206 where: short stacking energy: -49.121 Base-Backbone interact. energy: -0.070 local terms energy: -64.075487 where: bonds (distance) C4'-P energy: -13.154 bonds (distance) P-C4' energy: -17.290 flat angles C4'-P-C4' energy: -12.373 flat angles P-C4'-P energy: -10.620 tors. eta vs tors. theta energy: -10.638 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: 2 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -157.819458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.819458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.924956 (E_RNA) where: Base-Base interactions energy: -103.390 where: short stacking energy: -49.551 Base-Backbone interact. energy: 0.230 local terms energy: -54.764673 where: bonds (distance) C4'-P energy: -11.484 bonds (distance) P-C4' energy: -14.480 flat angles C4'-P-C4' energy: -12.597 flat angles P-C4'-P energy: -8.894 tors. eta vs tors. theta energy: -7.310 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: 475 Temperature: 1.200000 Total energy: -150.447812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.447812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.447812 (E_RNA) where: Base-Base interactions energy: -93.316 where: short stacking energy: -37.423 Base-Backbone interact. energy: -0.205 local terms energy: -56.927137 where: bonds (distance) C4'-P energy: -13.459 bonds (distance) P-C4' energy: -16.445 flat angles C4'-P-C4' energy: -11.140 flat angles P-C4'-P energy: -5.957 tors. eta vs tors. theta energy: -9.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -149.101983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.101983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.359492 (E_RNA) where: Base-Base interactions energy: -93.181 where: short stacking energy: -43.214 Base-Backbone interact. energy: -0.202 local terms energy: -55.976399 where: bonds (distance) C4'-P energy: -8.363 bonds (distance) P-C4' energy: -14.893 flat angles C4'-P-C4' energy: -18.072 flat angles P-C4'-P energy: -6.974 tors. eta vs tors. theta energy: -7.674 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: 1 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -152.069940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.069940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.090595 (E_RNA) where: Base-Base interactions energy: -90.049 where: short stacking energy: -50.695 Base-Backbone interact. energy: -0.109 local terms energy: -61.932724 where: bonds (distance) C4'-P energy: -8.711 bonds (distance) P-C4' energy: -16.377 flat angles C4'-P-C4' energy: -14.935 flat angles P-C4'-P energy: -7.791 tors. eta vs tors. theta energy: -14.119 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: 475 Temperature: 1.350000 Total energy: -132.408767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.408767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.467036 (E_RNA) where: Base-Base interactions energy: -75.332 where: short stacking energy: -38.454 Base-Backbone interact. energy: -0.006 local terms energy: -57.129129 where: bonds (distance) C4'-P energy: -12.271 bonds (distance) P-C4' energy: -7.342 flat angles C4'-P-C4' energy: -17.509 flat angles P-C4'-P energy: -8.723 tors. eta vs tors. theta energy: -11.285 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -232.338984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.338984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.540058 (E_RNA) where: Base-Base interactions energy: -162.383 where: short stacking energy: -64.589 Base-Backbone interact. energy: -0.212 local terms energy: -70.945031 where: bonds (distance) C4'-P energy: -15.985 bonds (distance) P-C4' energy: -15.456 flat angles C4'-P-C4' energy: -15.840 flat angles P-C4'-P energy: -8.488 tors. eta vs tors. theta energy: -15.177 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -223.139974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.139974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.055234 (E_RNA) where: Base-Base interactions energy: -155.234 where: short stacking energy: -67.086 Base-Backbone interact. energy: -0.296 local terms energy: -69.525528 where: bonds (distance) C4'-P energy: -15.059 bonds (distance) P-C4' energy: -15.361 flat angles C4'-P-C4' energy: -15.290 flat angles P-C4'-P energy: -9.232 tors. eta vs tors. theta energy: -14.583 Dist. restrs. and SS energy: 1.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -193.934648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.934648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.399792 (E_RNA) where: Base-Base interactions energy: -128.766 where: short stacking energy: -46.300 Base-Backbone interact. energy: 1.248 local terms energy: -66.881374 where: bonds (distance) C4'-P energy: -14.125 bonds (distance) P-C4' energy: -14.963 flat angles C4'-P-C4' energy: -15.089 flat angles P-C4'-P energy: -8.828 tors. eta vs tors. theta energy: -13.877 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: 4, replica: 7 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -207.212544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.212544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.263252 (E_RNA) where: Base-Base interactions energy: -145.978 where: short stacking energy: -52.391 Base-Backbone interact. energy: -0.145 local terms energy: -61.140040 where: bonds (distance) C4'-P energy: -11.998 bonds (distance) P-C4' energy: -18.640 flat angles C4'-P-C4' energy: -6.851 flat angles P-C4'-P energy: -8.207 tors. eta vs tors. theta energy: -15.445 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -168.176898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.176898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.199338 (E_RNA) where: Base-Base interactions energy: -105.770 where: short stacking energy: -53.943 Base-Backbone interact. energy: -0.004 local terms energy: -62.425048 where: bonds (distance) C4'-P energy: -15.804 bonds (distance) P-C4' energy: -15.358 flat angles C4'-P-C4' energy: -13.069 flat angles P-C4'-P energy: -6.094 tors. eta vs tors. theta energy: -12.101 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -159.949422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.949422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.029279 (E_RNA) where: Base-Base interactions energy: -91.966 where: short stacking energy: -53.333 Base-Backbone interact. energy: 0.940 local terms energy: -69.003937 where: bonds (distance) C4'-P energy: -14.172 bonds (distance) P-C4' energy: -12.085 flat angles C4'-P-C4' energy: -19.020 flat angles P-C4'-P energy: -9.425 tors. eta vs tors. theta energy: -14.303 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: 8 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -153.853428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.853428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.853428 (E_RNA) where: Base-Base interactions energy: -87.291 where: short stacking energy: -31.817 Base-Backbone interact. energy: -0.092 local terms energy: -66.471304 where: bonds (distance) C4'-P energy: -14.453 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -15.014 flat angles P-C4'-P energy: -12.117 tors. eta vs tors. theta energy: -7.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -140.835587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.835587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.858292 (E_RNA) where: Base-Base interactions energy: -82.218 where: short stacking energy: -48.503 Base-Backbone interact. energy: -0.133 local terms energy: -58.506973 where: bonds (distance) C4'-P energy: -12.612 bonds (distance) P-C4' energy: -13.212 flat angles C4'-P-C4' energy: -16.707 flat angles P-C4'-P energy: -4.990 tors. eta vs tors. theta energy: -10.986 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -125.367380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.367380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.367380 (E_RNA) where: Base-Base interactions energy: -72.451 where: short stacking energy: -38.545 Base-Backbone interact. energy: -0.065 local terms energy: -52.850877 where: bonds (distance) C4'-P energy: -11.232 bonds (distance) P-C4' energy: -9.255 flat angles C4'-P-C4' energy: -16.697 flat angles P-C4'-P energy: -8.180 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: 10, replica: 1 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -132.238865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.238865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.260438 (E_RNA) where: Base-Base interactions energy: -79.651 where: short stacking energy: -43.746 Base-Backbone interact. energy: 0.331 local terms energy: -52.940539 where: bonds (distance) C4'-P energy: -6.593 bonds (distance) P-C4' energy: -11.302 flat angles C4'-P-C4' energy: -13.512 flat angles P-C4'-P energy: -13.972 tors. eta vs tors. theta energy: -7.562 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: 9 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -231.738992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.738992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.817375 (E_RNA) where: Base-Base interactions energy: -156.695 where: short stacking energy: -62.774 Base-Backbone interact. energy: -0.445 local terms energy: -76.677411 where: bonds (distance) C4'-P energy: -13.484 bonds (distance) P-C4' energy: -19.051 flat angles C4'-P-C4' energy: -15.695 flat angles P-C4'-P energy: -12.567 tors. eta vs tors. theta energy: -15.880 Dist. restrs. and SS energy: 2.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -231.360584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.360584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.780812 (E_RNA) where: Base-Base interactions energy: -159.164 where: short stacking energy: -64.662 Base-Backbone interact. energy: -0.309 local terms energy: -73.307654 where: bonds (distance) C4'-P energy: -16.789 bonds (distance) P-C4' energy: -15.089 flat angles C4'-P-C4' energy: -13.961 flat angles P-C4'-P energy: -9.193 tors. eta vs tors. theta energy: -18.276 Dist. restrs. and SS energy: 1.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -193.709120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.709120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.395793 (E_RNA) where: Base-Base interactions energy: -125.439 where: short stacking energy: -53.558 Base-Backbone interact. energy: -0.056 local terms energy: -68.900661 where: bonds (distance) C4'-P energy: -14.752 bonds (distance) P-C4' energy: -13.663 flat angles C4'-P-C4' energy: -14.575 flat angles P-C4'-P energy: -10.438 tors. eta vs tors. theta energy: -15.472 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -171.346521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.346521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.196735 (E_RNA) where: Base-Base interactions energy: -103.250 where: short stacking energy: -48.596 Base-Backbone interact. energy: -0.113 local terms energy: -68.834654 where: bonds (distance) C4'-P energy: -15.547 bonds (distance) P-C4' energy: -13.224 flat angles C4'-P-C4' energy: -13.204 flat angles P-C4'-P energy: -14.671 tors. eta vs tors. theta energy: -12.188 Dist. restrs. and SS energy: 0.850 (S_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: 477 Temperature: 1.100000 Total energy: -190.161266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.161266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.161266 (E_RNA) where: Base-Base interactions energy: -131.845 where: short stacking energy: -40.775 Base-Backbone interact. energy: -0.150 local terms energy: -58.166609 where: bonds (distance) C4'-P energy: -11.728 bonds (distance) P-C4' energy: -13.385 flat angles C4'-P-C4' energy: -15.068 flat angles P-C4'-P energy: -4.265 tors. eta vs tors. theta energy: -13.720 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: 6, replica: 8 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -155.619304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.619304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.619304 (E_RNA) where: Base-Base interactions energy: -95.821 where: short stacking energy: -41.606 Base-Backbone interact. energy: 0.244 local terms energy: -60.042402 where: bonds (distance) C4'-P energy: -13.920 bonds (distance) P-C4' energy: -11.272 flat angles C4'-P-C4' energy: -16.111 flat angles P-C4'-P energy: -10.380 tors. eta vs tors. theta energy: -8.359 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: 6 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -150.141403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.141403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.161261 (E_RNA) where: Base-Base interactions energy: -85.244 where: short stacking energy: -44.708 Base-Backbone interact. energy: -0.303 local terms energy: -64.614907 where: bonds (distance) C4'-P energy: -14.205 bonds (distance) P-C4' energy: -12.686 flat angles C4'-P-C4' energy: -15.296 flat angles P-C4'-P energy: -9.850 tors. eta vs tors. theta energy: -12.577 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: 477 Temperature: 1.250000 Total energy: -130.813680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.813680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.154390 (E_RNA) where: Base-Base interactions energy: -81.692 where: short stacking energy: -41.359 Base-Backbone interact. energy: -0.531 local terms energy: -49.931649 where: bonds (distance) C4'-P energy: -11.782 bonds (distance) P-C4' energy: -16.150 flat angles C4'-P-C4' energy: -12.860 flat angles P-C4'-P energy: -4.647 tors. eta vs tors. theta energy: -4.494 Dist. restrs. and SS energy: 1.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -113.292743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.292743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.096453 (E_RNA) where: Base-Base interactions energy: -66.764 where: short stacking energy: -33.785 Base-Backbone interact. energy: -0.100 local terms energy: -50.232364 where: bonds (distance) C4'-P energy: -13.804 bonds (distance) P-C4' energy: -15.133 flat angles C4'-P-C4' energy: -14.177 flat angles P-C4'-P energy: -6.660 tors. eta vs tors. theta energy: -0.459 Dist. restrs. and SS energy: 3.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -118.988307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.988307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.988307 (E_RNA) where: Base-Base interactions energy: -66.733 where: short stacking energy: -29.384 Base-Backbone interact. energy: -0.170 local terms energy: -52.085634 where: bonds (distance) C4'-P energy: -12.534 bonds (distance) P-C4' energy: -12.667 flat angles C4'-P-C4' energy: -15.231 flat angles P-C4'-P energy: -7.467 tors. eta vs tors. theta energy: -4.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -240.780316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.780316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.619966 (E_RNA) where: Base-Base interactions energy: -173.014 where: short stacking energy: -62.036 Base-Backbone interact. energy: -0.271 local terms energy: -69.334686 where: bonds (distance) C4'-P energy: -13.233 bonds (distance) P-C4' energy: -14.132 flat angles C4'-P-C4' energy: -16.217 flat angles P-C4'-P energy: -9.590 tors. eta vs tors. theta energy: -16.162 Dist. restrs. and SS energy: 1.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -224.742327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.742327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.388246 (E_RNA) where: Base-Base interactions energy: -153.077 where: short stacking energy: -62.316 Base-Backbone interact. energy: -0.204 local terms energy: -73.107636 where: bonds (distance) C4'-P energy: -13.373 bonds (distance) P-C4' energy: -15.469 flat angles C4'-P-C4' energy: -18.668 flat angles P-C4'-P energy: -10.518 tors. eta vs tors. theta energy: -15.079 Dist. restrs. and SS energy: 1.646 (S_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: 478 Temperature: 1.000000 Total energy: -193.501042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.501042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.548361 (E_RNA) where: Base-Base interactions energy: -120.645 where: short stacking energy: -53.934 Base-Backbone interact. energy: -0.253 local terms energy: -72.650041 where: bonds (distance) C4'-P energy: -15.289 bonds (distance) P-C4' energy: -16.818 flat angles C4'-P-C4' energy: -13.448 flat angles P-C4'-P energy: -14.388 tors. eta vs tors. theta energy: -12.708 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: 2 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -170.257047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.257047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.257881 (E_RNA) where: Base-Base interactions energy: -98.919 where: short stacking energy: -55.041 Base-Backbone interact. energy: -0.593 local terms energy: -70.745924 where: bonds (distance) C4'-P energy: -14.371 bonds (distance) P-C4' energy: -12.241 flat angles C4'-P-C4' energy: -15.861 flat angles P-C4'-P energy: -10.953 tors. eta vs tors. theta energy: -17.320 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: 8 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -187.432324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.432324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.573094 (E_RNA) where: Base-Base interactions energy: -117.359 where: short stacking energy: -50.844 Base-Backbone interact. energy: -0.554 local terms energy: -69.659286 where: bonds (distance) C4'-P energy: -14.151 bonds (distance) P-C4' energy: -13.304 flat angles C4'-P-C4' energy: -16.313 flat angles P-C4'-P energy: -10.980 tors. eta vs tors. theta energy: -14.911 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: 7 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -160.211426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.211426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.529071 (E_RNA) where: Base-Base interactions energy: -101.174 where: short stacking energy: -56.589 Base-Backbone interact. energy: -0.586 local terms energy: -58.768910 where: bonds (distance) C4'-P energy: -12.312 bonds (distance) P-C4' energy: -10.859 flat angles C4'-P-C4' energy: -13.762 flat angles P-C4'-P energy: -2.708 tors. eta vs tors. theta energy: -19.129 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: 7, replica: 3 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -161.850188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.850188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.947745 (E_RNA) where: Base-Base interactions energy: -95.193 where: short stacking energy: -59.603 Base-Backbone interact. energy: 1.069 local terms energy: -67.824561 where: bonds (distance) C4'-P energy: -16.320 bonds (distance) P-C4' energy: -11.957 flat angles C4'-P-C4' energy: -15.510 flat angles P-C4'-P energy: -10.608 tors. eta vs tors. theta energy: -13.429 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -155.040075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.040075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.040075 (E_RNA) where: Base-Base interactions energy: -92.997 where: short stacking energy: -48.237 Base-Backbone interact. energy: -0.044 local terms energy: -61.999181 where: bonds (distance) C4'-P energy: -9.714 bonds (distance) P-C4' energy: -16.402 flat angles C4'-P-C4' energy: -14.312 flat angles P-C4'-P energy: -7.630 tors. eta vs tors. theta energy: -13.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -125.330908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.330908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.330908 (E_RNA) where: Base-Base interactions energy: -75.881 where: short stacking energy: -27.348 Base-Backbone interact. energy: -0.443 local terms energy: -49.007075 where: bonds (distance) C4'-P energy: -11.593 bonds (distance) P-C4' energy: -15.340 flat angles C4'-P-C4' energy: -13.018 flat angles P-C4'-P energy: -9.999 tors. eta vs tors. theta energy: 0.943 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: 4 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -121.786447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.786447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.786447 (E_RNA) where: Base-Base interactions energy: -73.020 where: short stacking energy: -36.980 Base-Backbone interact. energy: 1.421 local terms energy: -50.187751 where: bonds (distance) C4'-P energy: -13.770 bonds (distance) P-C4' energy: -16.610 flat angles C4'-P-C4' energy: -4.705 flat angles P-C4'-P energy: -6.112 tors. eta vs tors. theta energy: -8.990 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: 479 Temperature: 0.900000 Total energy: -231.377235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.377235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.454763 (E_RNA) where: Base-Base interactions energy: -166.341 where: short stacking energy: -65.166 Base-Backbone interact. energy: -0.252 local terms energy: -66.860832 where: bonds (distance) C4'-P energy: -15.608 bonds (distance) P-C4' energy: -14.895 flat angles C4'-P-C4' energy: -15.299 flat angles P-C4'-P energy: -7.342 tors. eta vs tors. theta energy: -13.717 Dist. restrs. and SS energy: 2.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -228.700404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.700404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.496777 (E_RNA) where: Base-Base interactions energy: -156.190 where: short stacking energy: -64.077 Base-Backbone interact. energy: -0.426 local terms energy: -74.880104 where: bonds (distance) C4'-P energy: -13.323 bonds (distance) P-C4' energy: -18.343 flat angles C4'-P-C4' energy: -13.606 flat angles P-C4'-P energy: -12.007 tors. eta vs tors. theta energy: -17.601 Dist. restrs. and SS energy: 2.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -197.169647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.169647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.169647 (E_RNA) where: Base-Base interactions energy: -136.272 where: short stacking energy: -52.285 Base-Backbone interact. energy: 0.999 local terms energy: -61.897007 where: bonds (distance) C4'-P energy: -16.147 bonds (distance) P-C4' energy: -13.601 flat angles C4'-P-C4' energy: -14.275 flat angles P-C4'-P energy: -7.867 tors. eta vs tors. theta energy: -10.008 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: 4, replica: 8 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -196.510411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.510411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.532618 (E_RNA) where: Base-Base interactions energy: -127.007 where: short stacking energy: -60.951 Base-Backbone interact. energy: -0.077 local terms energy: -69.448281 where: bonds (distance) C4'-P energy: -11.775 bonds (distance) P-C4' energy: -15.377 flat angles C4'-P-C4' energy: -15.036 flat angles P-C4'-P energy: -8.851 tors. eta vs tors. theta energy: -18.410 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: 479 Temperature: 1.100000 Total energy: -159.964841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.964841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.968172 (E_RNA) where: Base-Base interactions energy: -92.684 where: short stacking energy: -49.741 Base-Backbone interact. energy: 0.069 local terms energy: -67.352368 where: bonds (distance) C4'-P energy: -13.275 bonds (distance) P-C4' energy: -16.404 flat angles C4'-P-C4' energy: -13.935 flat angles P-C4'-P energy: -7.682 tors. eta vs tors. theta energy: -16.055 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: 3 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -162.054606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.054606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.054606 (E_RNA) where: Base-Base interactions energy: -105.779 where: short stacking energy: -33.741 Base-Backbone interact. energy: -0.490 local terms energy: -55.785886 where: bonds (distance) C4'-P energy: -11.941 bonds (distance) P-C4' energy: -14.246 flat angles C4'-P-C4' energy: -14.223 flat angles P-C4'-P energy: -7.734 tors. eta vs tors. theta energy: -7.641 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: 7, replica: 7 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -153.222912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.222912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.229412 (E_RNA) where: Base-Base interactions energy: -88.374 where: short stacking energy: -39.879 Base-Backbone interact. energy: -0.146 local terms energy: -64.709793 where: bonds (distance) C4'-P energy: -11.154 bonds (distance) P-C4' energy: -17.516 flat angles C4'-P-C4' energy: -16.810 flat angles P-C4'-P energy: -10.572 tors. eta vs tors. theta energy: -8.658 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: 6 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -148.073569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.073569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.073569 (E_RNA) where: Base-Base interactions energy: -84.016 where: short stacking energy: -43.061 Base-Backbone interact. energy: -0.072 local terms energy: -63.985781 where: bonds (distance) C4'-P energy: -17.579 bonds (distance) P-C4' energy: -16.865 flat angles C4'-P-C4' energy: -12.472 flat angles P-C4'-P energy: -9.999 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: 9, replica: 1 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -128.999779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.999779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.999779 (E_RNA) where: Base-Base interactions energy: -72.695 where: short stacking energy: -32.898 Base-Backbone interact. energy: 0.795 local terms energy: -57.099581 where: bonds (distance) C4'-P energy: -14.970 bonds (distance) P-C4' energy: -15.702 flat angles C4'-P-C4' energy: -12.445 flat angles P-C4'-P energy: -9.855 tors. eta vs tors. theta energy: -4.127 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: 10, replica: 4 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -126.787604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.787604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.787604 (E_RNA) where: Base-Base interactions energy: -77.169 where: short stacking energy: -39.323 Base-Backbone interact. energy: 0.113 local terms energy: -49.731358 where: bonds (distance) C4'-P energy: -12.633 bonds (distance) P-C4' energy: -12.148 flat angles C4'-P-C4' energy: -11.270 flat angles P-C4'-P energy: -7.017 tors. eta vs tors. theta energy: -6.663 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: 1, replica: 9 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -237.339431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.339431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.244045 (E_RNA) where: Base-Base interactions energy: -164.926 where: short stacking energy: -67.859 Base-Backbone interact. energy: 1.295 local terms energy: -76.612322 where: bonds (distance) C4'-P energy: -17.090 bonds (distance) P-C4' energy: -16.132 flat angles C4'-P-C4' energy: -17.098 flat angles P-C4'-P energy: -9.318 tors. eta vs tors. theta energy: -16.974 Dist. restrs. and SS energy: 2.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -236.514966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.514966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.539428 (E_RNA) where: Base-Base interactions energy: -163.790 where: short stacking energy: -62.569 Base-Backbone interact. energy: -0.257 local terms energy: -74.492204 where: bonds (distance) C4'-P energy: -14.317 bonds (distance) P-C4' energy: -16.911 flat angles C4'-P-C4' energy: -16.942 flat angles P-C4'-P energy: -9.690 tors. eta vs tors. theta energy: -16.632 Dist. restrs. and SS energy: 2.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -205.936502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.936502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.936502 (E_RNA) where: Base-Base interactions energy: -143.589 where: short stacking energy: -57.279 Base-Backbone interact. energy: 0.096 local terms energy: -62.443584 where: bonds (distance) C4'-P energy: -11.507 bonds (distance) P-C4' energy: -15.726 flat angles C4'-P-C4' energy: -14.298 flat angles P-C4'-P energy: -7.965 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: 4, replica: 8 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -191.022816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.022816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.038560 (E_RNA) where: Base-Base interactions energy: -118.470 where: short stacking energy: -51.280 Base-Backbone interact. energy: -0.159 local terms energy: -72.409404 where: bonds (distance) C4'-P energy: -14.950 bonds (distance) P-C4' energy: -15.984 flat angles C4'-P-C4' energy: -18.088 flat angles P-C4'-P energy: -10.515 tors. eta vs tors. theta energy: -12.871 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: 3 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -166.328252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.328252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.351574 (E_RNA) where: Base-Base interactions energy: -99.264 where: short stacking energy: -61.639 Base-Backbone interact. energy: -0.002 local terms energy: -67.085766 where: bonds (distance) C4'-P energy: -12.268 bonds (distance) P-C4' energy: -12.689 flat angles C4'-P-C4' energy: -14.061 flat angles P-C4'-P energy: -11.878 tors. eta vs tors. theta energy: -16.190 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -151.783739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.783739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.783739 (E_RNA) where: Base-Base interactions energy: -91.301 where: short stacking energy: -50.076 Base-Backbone interact. energy: 3.095 local terms energy: -63.578059 where: bonds (distance) C4'-P energy: -14.665 bonds (distance) P-C4' energy: -15.882 flat angles C4'-P-C4' energy: -9.456 flat angles P-C4'-P energy: -12.049 tors. eta vs tors. theta energy: -11.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -143.699821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.699821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.666833 (E_RNA) where: Base-Base interactions energy: -81.752 where: short stacking energy: -42.994 Base-Backbone interact. energy: -0.102 local terms energy: -62.812764 where: bonds (distance) C4'-P energy: -13.708 bonds (distance) P-C4' energy: -14.832 flat angles C4'-P-C4' energy: -13.820 flat angles P-C4'-P energy: -9.650 tors. eta vs tors. theta energy: -10.803 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -125.688356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.688356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.688356 (E_RNA) where: Base-Base interactions energy: -61.478 where: short stacking energy: -31.913 Base-Backbone interact. energy: 0.616 local terms energy: -64.826789 where: bonds (distance) C4'-P energy: -16.246 bonds (distance) P-C4' energy: -15.325 flat angles C4'-P-C4' energy: -15.644 flat angles P-C4'-P energy: -11.025 tors. eta vs tors. theta energy: -6.588 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: 9, replica: 4 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -139.746921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.746921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.794682 (E_RNA) where: Base-Base interactions energy: -82.933 where: short stacking energy: -36.382 Base-Backbone interact. energy: -0.235 local terms energy: -56.626787 where: bonds (distance) C4'-P energy: -15.749 bonds (distance) P-C4' energy: -16.139 flat angles C4'-P-C4' energy: -12.635 flat angles P-C4'-P energy: -8.291 tors. eta vs tors. theta energy: -3.812 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: 1 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -133.260644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.260644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.315141 (E_RNA) where: Base-Base interactions energy: -73.667 where: short stacking energy: -33.779 Base-Backbone interact. energy: -0.328 local terms energy: -59.320683 where: bonds (distance) C4'-P energy: -10.794 bonds (distance) P-C4' energy: -14.824 flat angles C4'-P-C4' energy: -14.085 flat angles P-C4'-P energy: -10.812 tors. eta vs tors. theta energy: -8.805 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: 481 Temperature: 0.900000 Total energy: -242.024628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.024628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.327702 (E_RNA) where: Base-Base interactions energy: -167.645 where: short stacking energy: -67.495 Base-Backbone interact. energy: -0.030 local terms energy: -76.651878 where: bonds (distance) C4'-P energy: -15.274 bonds (distance) P-C4' energy: -17.883 flat angles C4'-P-C4' energy: -15.033 flat angles P-C4'-P energy: -10.941 tors. eta vs tors. theta energy: -17.521 Dist. restrs. and SS energy: 2.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -232.451120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.451120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.047229 (E_RNA) where: Base-Base interactions energy: -163.959 where: short stacking energy: -69.768 Base-Backbone interact. energy: -0.040 local terms energy: -70.048497 where: bonds (distance) C4'-P energy: -13.977 bonds (distance) P-C4' energy: -14.238 flat angles C4'-P-C4' energy: -17.123 flat angles P-C4'-P energy: -5.988 tors. eta vs tors. theta energy: -18.723 Dist. restrs. and SS energy: 1.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -186.951091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.951091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.951091 (E_RNA) where: Base-Base interactions energy: -116.232 where: short stacking energy: -53.914 Base-Backbone interact. energy: 0.046 local terms energy: -70.764622 where: bonds (distance) C4'-P energy: -11.896 bonds (distance) P-C4' energy: -17.763 flat angles C4'-P-C4' energy: -17.837 flat angles P-C4'-P energy: -7.288 tors. eta vs tors. theta energy: -15.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -169.444404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.444404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.463726 (E_RNA) where: Base-Base interactions energy: -107.416 where: short stacking energy: -61.165 Base-Backbone interact. energy: -0.498 local terms energy: -61.549648 where: bonds (distance) C4'-P energy: -12.783 bonds (distance) P-C4' energy: -12.573 flat angles C4'-P-C4' energy: -13.404 flat angles P-C4'-P energy: -8.180 tors. eta vs tors. theta energy: -14.610 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -181.180730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.180730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.180730 (E_RNA) where: Base-Base interactions energy: -120.624 where: short stacking energy: -45.191 Base-Backbone interact. energy: -0.274 local terms energy: -60.282079 where: bonds (distance) C4'-P energy: -11.211 bonds (distance) P-C4' energy: -16.092 flat angles C4'-P-C4' energy: -12.514 flat angles P-C4'-P energy: -11.334 tors. eta vs tors. theta energy: -9.131 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: 6, replica: 7 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -161.397487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.397487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.397487 (E_RNA) where: Base-Base interactions energy: -91.252 where: short stacking energy: -54.697 Base-Backbone interact. energy: -0.109 local terms energy: -70.035738 where: bonds (distance) C4'-P energy: -15.740 bonds (distance) P-C4' energy: -15.769 flat angles C4'-P-C4' energy: -14.143 flat angles P-C4'-P energy: -8.592 tors. eta vs tors. theta energy: -15.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -155.225250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.225250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.225250 (E_RNA) where: Base-Base interactions energy: -94.680 where: short stacking energy: -52.696 Base-Backbone interact. energy: 0.785 local terms energy: -61.330020 where: bonds (distance) C4'-P energy: -14.651 bonds (distance) P-C4' energy: -10.925 flat angles C4'-P-C4' energy: -13.730 flat angles P-C4'-P energy: -11.024 tors. eta vs tors. theta energy: -11.000 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: 4 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -140.692908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.692908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.692908 (E_RNA) where: Base-Base interactions energy: -81.013 where: short stacking energy: -45.513 Base-Backbone interact. energy: -0.160 local terms energy: -59.519758 where: bonds (distance) C4'-P energy: -16.825 bonds (distance) P-C4' energy: -14.148 flat angles C4'-P-C4' energy: -8.884 flat angles P-C4'-P energy: -11.044 tors. eta vs tors. theta energy: -8.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -139.140543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.140543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.262685 (E_RNA) where: Base-Base interactions energy: -79.172 where: short stacking energy: -30.223 Base-Backbone interact. energy: -1.496 local terms energy: -59.594660 where: bonds (distance) C4'-P energy: -14.487 bonds (distance) P-C4' energy: -15.361 flat angles C4'-P-C4' energy: -14.301 flat angles P-C4'-P energy: -7.738 tors. eta vs tors. theta energy: -7.707 Dist. restrs. and SS energy: 1.122 (S_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: 481 Temperature: 1.350000 Total energy: -127.644879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.644879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.644879 (E_RNA) where: Base-Base interactions energy: -65.652 where: short stacking energy: -35.284 Base-Backbone interact. energy: -1.196 local terms energy: -60.796434 where: bonds (distance) C4'-P energy: -15.220 bonds (distance) P-C4' energy: -15.082 flat angles C4'-P-C4' energy: -12.525 flat angles P-C4'-P energy: -9.255 tors. eta vs tors. theta energy: -8.714 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: 1, replica: 5 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -226.502522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.502522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.024007 (E_RNA) where: Base-Base interactions energy: -164.818 where: short stacking energy: -63.888 Base-Backbone interact. energy: -0.319 local terms energy: -62.887559 where: bonds (distance) C4'-P energy: -11.878 bonds (distance) P-C4' energy: -14.654 flat angles C4'-P-C4' energy: -14.096 flat angles P-C4'-P energy: -3.303 tors. eta vs tors. theta energy: -18.956 Dist. restrs. and SS energy: 1.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -228.716460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.716460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.664684 (E_RNA) where: Base-Base interactions energy: -159.970 where: short stacking energy: -63.208 Base-Backbone interact. energy: -0.974 local terms energy: -69.720317 where: bonds (distance) C4'-P energy: -15.381 bonds (distance) P-C4' energy: -15.008 flat angles C4'-P-C4' energy: -14.730 flat angles P-C4'-P energy: -9.762 tors. eta vs tors. theta energy: -14.839 Dist. restrs. and SS energy: 1.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -194.629492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.629492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.629492 (E_RNA) where: Base-Base interactions energy: -125.307 where: short stacking energy: -56.349 Base-Backbone interact. energy: -0.583 local terms energy: -68.739584 where: bonds (distance) C4'-P energy: -18.192 bonds (distance) P-C4' energy: -12.233 flat angles C4'-P-C4' energy: -16.059 flat angles P-C4'-P energy: -7.996 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: 3 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -178.805322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.805322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.805322 (E_RNA) where: Base-Base interactions energy: -119.900 where: short stacking energy: -58.179 Base-Backbone interact. energy: -0.570 local terms energy: -58.335319 where: bonds (distance) C4'-P energy: -17.205 bonds (distance) P-C4' energy: -9.744 flat angles C4'-P-C4' energy: -12.527 flat angles P-C4'-P energy: -10.817 tors. eta vs tors. theta energy: -8.043 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: 5, replica: 7 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -165.120483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.120483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.227334 (E_RNA) where: Base-Base interactions energy: -101.000 where: short stacking energy: -53.451 Base-Backbone interact. energy: 4.135 local terms energy: -68.362489 where: bonds (distance) C4'-P energy: -16.772 bonds (distance) P-C4' energy: -16.874 flat angles C4'-P-C4' energy: -11.694 flat angles P-C4'-P energy: -9.727 tors. eta vs tors. theta energy: -13.295 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: 8 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -148.153250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.153250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.935349 (E_RNA) where: Base-Base interactions energy: -85.062 where: short stacking energy: -42.146 Base-Backbone interact. energy: -0.242 local terms energy: -63.631896 where: bonds (distance) C4'-P energy: -12.035 bonds (distance) P-C4' energy: -14.993 flat angles C4'-P-C4' energy: -14.489 flat angles P-C4'-P energy: -11.718 tors. eta vs tors. theta energy: -10.397 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -141.548236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.548236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.612081 (E_RNA) where: Base-Base interactions energy: -83.009 where: short stacking energy: -45.008 Base-Backbone interact. energy: 0.943 local terms energy: -59.545765 where: bonds (distance) C4'-P energy: -11.108 bonds (distance) P-C4' energy: -13.688 flat angles C4'-P-C4' energy: -13.709 flat angles P-C4'-P energy: -9.857 tors. eta vs tors. theta energy: -11.184 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: 2 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -151.770457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.770457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.770457 (E_RNA) where: Base-Base interactions energy: -91.287 where: short stacking energy: -48.087 Base-Backbone interact. energy: 2.545 local terms energy: -63.029094 where: bonds (distance) C4'-P energy: -14.557 bonds (distance) P-C4' energy: -15.496 flat angles C4'-P-C4' energy: -10.307 flat angles P-C4'-P energy: -12.521 tors. eta vs tors. theta energy: -10.148 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: 9, replica: 6 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -132.010095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.010095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.057403 (E_RNA) where: Base-Base interactions energy: -73.774 where: short stacking energy: -40.716 Base-Backbone interact. energy: -0.288 local terms energy: -57.995863 where: bonds (distance) C4'-P energy: -8.240 bonds (distance) P-C4' energy: -16.184 flat angles C4'-P-C4' energy: -17.960 flat angles P-C4'-P energy: -11.525 tors. eta vs tors. theta energy: -4.087 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: 482 Temperature: 1.350000 Total energy: -117.993882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.993882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.993882 (E_RNA) where: Base-Base interactions energy: -60.915 where: short stacking energy: -23.402 Base-Backbone interact. energy: -0.393 local terms energy: -56.685628 where: bonds (distance) C4'-P energy: -13.981 bonds (distance) P-C4' energy: -19.138 flat angles C4'-P-C4' energy: -16.954 flat angles P-C4'-P energy: -5.452 tors. eta vs tors. theta energy: -1.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -238.364616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.364616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.498452 (E_RNA) where: Base-Base interactions energy: -168.903 where: short stacking energy: -58.280 Base-Backbone interact. energy: 0.302 local terms energy: -70.898067 where: bonds (distance) C4'-P energy: -14.391 bonds (distance) P-C4' energy: -17.448 flat angles C4'-P-C4' energy: -11.271 flat angles P-C4'-P energy: -9.212 tors. eta vs tors. theta energy: -18.575 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -229.260399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.260399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.700872 (E_RNA) where: Base-Base interactions energy: -165.455 where: short stacking energy: -64.768 Base-Backbone interact. energy: 1.872 local terms energy: -67.117653 where: bonds (distance) C4'-P energy: -13.058 bonds (distance) P-C4' energy: -18.158 flat angles C4'-P-C4' energy: -14.562 flat angles P-C4'-P energy: -5.582 tors. eta vs tors. theta energy: -15.759 Dist. restrs. and SS energy: 1.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -186.097293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.097293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.097293 (E_RNA) where: Base-Base interactions energy: -106.694 where: short stacking energy: -56.365 Base-Backbone interact. energy: -0.044 local terms energy: -79.359521 where: bonds (distance) C4'-P energy: -17.481 bonds (distance) P-C4' energy: -17.534 flat angles C4'-P-C4' energy: -17.079 flat angles P-C4'-P energy: -11.391 tors. eta vs tors. theta energy: -15.875 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: 4, replica: 3 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -186.804481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.804481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.804481 (E_RNA) where: Base-Base interactions energy: -119.439 where: short stacking energy: -51.324 Base-Backbone interact. energy: -0.768 local terms energy: -66.597622 where: bonds (distance) C4'-P energy: -13.790 bonds (distance) P-C4' energy: -14.123 flat angles C4'-P-C4' energy: -13.321 flat angles P-C4'-P energy: -12.458 tors. eta vs tors. theta energy: -12.906 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: 5, replica: 7 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -152.673000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.673000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.714063 (E_RNA) where: Base-Base interactions energy: -91.587 where: short stacking energy: -49.445 Base-Backbone interact. energy: -0.015 local terms energy: -61.112287 where: bonds (distance) C4'-P energy: -11.117 bonds (distance) P-C4' energy: -15.536 flat angles C4'-P-C4' energy: -13.363 flat angles P-C4'-P energy: -12.196 tors. eta vs tors. theta energy: -8.900 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: 483 Temperature: 1.150000 Total energy: -156.685481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.685481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.718082 (E_RNA) where: Base-Base interactions energy: -98.586 where: short stacking energy: -59.169 Base-Backbone interact. energy: -0.242 local terms energy: -57.890535 where: bonds (distance) C4'-P energy: -13.121 bonds (distance) P-C4' energy: -11.703 flat angles C4'-P-C4' energy: -13.440 flat angles P-C4'-P energy: -3.293 tors. eta vs tors. theta energy: -16.335 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: 4 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -145.850592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.850592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.850592 (E_RNA) where: Base-Base interactions energy: -80.847 where: short stacking energy: -37.594 Base-Backbone interact. energy: -0.685 local terms energy: -64.318628 where: bonds (distance) C4'-P energy: -17.533 bonds (distance) P-C4' energy: -17.371 flat angles C4'-P-C4' energy: -15.089 flat angles P-C4'-P energy: -8.134 tors. eta vs tors. theta energy: -6.191 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: 8, replica: 2 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -158.738745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.738745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.739858 (E_RNA) where: Base-Base interactions energy: -85.169 where: short stacking energy: -41.643 Base-Backbone interact. energy: -1.118 local terms energy: -72.453216 where: bonds (distance) C4'-P energy: -15.819 bonds (distance) P-C4' energy: -16.899 flat angles C4'-P-C4' energy: -13.346 flat angles P-C4'-P energy: -11.556 tors. eta vs tors. theta energy: -14.832 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: 483 Temperature: 1.300000 Total energy: -118.765343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.765343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.765343 (E_RNA) where: Base-Base interactions energy: -61.266 where: short stacking energy: -23.411 Base-Backbone interact. energy: -1.252 local terms energy: -56.247081 where: bonds (distance) C4'-P energy: -9.484 bonds (distance) P-C4' energy: -17.087 flat angles C4'-P-C4' energy: -15.570 flat angles P-C4'-P energy: -9.446 tors. eta vs tors. theta energy: -4.659 Dist. restrs. and SS energy: 0.000 (S_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: 483 Temperature: 1.350000 Total energy: -113.415367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.415367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.452689 (E_RNA) where: Base-Base interactions energy: -68.874 where: short stacking energy: -35.906 Base-Backbone interact. energy: 0.263 local terms energy: -44.841396 where: bonds (distance) C4'-P energy: -12.098 bonds (distance) P-C4' energy: -6.640 flat angles C4'-P-C4' energy: -6.853 flat angles P-C4'-P energy: -14.626 tors. eta vs tors. theta energy: -4.625 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -242.408851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.408851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.015764 (E_RNA) where: Base-Base interactions energy: -162.597 where: short stacking energy: -65.731 Base-Backbone interact. energy: -0.549 local terms energy: -80.869307 where: bonds (distance) C4'-P energy: -18.006 bonds (distance) P-C4' energy: -17.756 flat angles C4'-P-C4' energy: -15.941 flat angles P-C4'-P energy: -11.181 tors. eta vs tors. theta energy: -17.985 Dist. restrs. and SS energy: 1.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -224.534641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.534641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.183605 (E_RNA) where: Base-Base interactions energy: -156.877 where: short stacking energy: -53.975 Base-Backbone interact. energy: -0.371 local terms energy: -68.935939 where: bonds (distance) C4'-P energy: -10.103 bonds (distance) P-C4' energy: -15.320 flat angles C4'-P-C4' energy: -16.973 flat angles P-C4'-P energy: -10.268 tors. eta vs tors. theta energy: -16.272 Dist. restrs. and SS energy: 1.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -196.246052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.246052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.267942 (E_RNA) where: Base-Base interactions energy: -118.481 where: short stacking energy: -52.114 Base-Backbone interact. energy: -0.005 local terms energy: -77.781234 where: bonds (distance) C4'-P energy: -15.682 bonds (distance) P-C4' energy: -16.149 flat angles C4'-P-C4' energy: -17.430 flat angles P-C4'-P energy: -11.930 tors. eta vs tors. theta energy: -16.590 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: 3 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -168.267252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.267252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.267252 (E_RNA) where: Base-Base interactions energy: -96.589 where: short stacking energy: -48.208 Base-Backbone interact. energy: -0.255 local terms energy: -71.423299 where: bonds (distance) C4'-P energy: -18.103 bonds (distance) P-C4' energy: -16.942 flat angles C4'-P-C4' energy: -11.191 flat angles P-C4'-P energy: -11.964 tors. eta vs tors. theta energy: -13.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -156.143699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.143699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.165270 (E_RNA) where: Base-Base interactions energy: -89.764 where: short stacking energy: -41.827 Base-Backbone interact. energy: -0.854 local terms energy: -65.547591 where: bonds (distance) C4'-P energy: -17.901 bonds (distance) P-C4' energy: -13.565 flat angles C4'-P-C4' energy: -18.874 flat angles P-C4'-P energy: -5.705 tors. eta vs tors. theta energy: -9.503 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -154.104599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.104599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.138622 (E_RNA) where: Base-Base interactions energy: -87.939 where: short stacking energy: -42.502 Base-Backbone interact. energy: -0.090 local terms energy: -66.109564 where: bonds (distance) C4'-P energy: -15.277 bonds (distance) P-C4' energy: -17.714 flat angles C4'-P-C4' energy: -15.424 flat angles P-C4'-P energy: -9.238 tors. eta vs tors. theta energy: -8.458 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: 484 Temperature: 1.200000 Total energy: -145.168673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.168673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.171757 (E_RNA) where: Base-Base interactions energy: -84.125 where: short stacking energy: -43.379 Base-Backbone interact. energy: -0.732 local terms energy: -60.314729 where: bonds (distance) C4'-P energy: -15.139 bonds (distance) P-C4' energy: -13.784 flat angles C4'-P-C4' energy: -12.251 flat angles P-C4'-P energy: -10.736 tors. eta vs tors. theta energy: -8.405 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: 484 Temperature: 1.250000 Total energy: -151.102392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.102392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.102962 (E_RNA) where: Base-Base interactions energy: -83.539 where: short stacking energy: -37.051 Base-Backbone interact. energy: -0.106 local terms energy: -67.457816 where: bonds (distance) C4'-P energy: -14.972 bonds (distance) P-C4' energy: -17.817 flat angles C4'-P-C4' energy: -16.918 flat angles P-C4'-P energy: -11.500 tors. eta vs tors. theta energy: -6.251 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: 484 Temperature: 1.300000 Total energy: -127.034283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.034283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.034283 (E_RNA) where: Base-Base interactions energy: -73.608 where: short stacking energy: -30.577 Base-Backbone interact. energy: -0.307 local terms energy: -53.119221 where: bonds (distance) C4'-P energy: -12.232 bonds (distance) P-C4' energy: -16.079 flat angles C4'-P-C4' energy: -13.102 flat angles P-C4'-P energy: -10.813 tors. eta vs tors. theta energy: -0.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -126.790796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.790796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.791947 (E_RNA) where: Base-Base interactions energy: -71.928 where: short stacking energy: -38.618 Base-Backbone interact. energy: 1.384 local terms energy: -56.248224 where: bonds (distance) C4'-P energy: -11.283 bonds (distance) P-C4' energy: -11.353 flat angles C4'-P-C4' energy: -14.609 flat angles P-C4'-P energy: -10.247 tors. eta vs tors. theta energy: -8.756 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: 5 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -235.105117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.105117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.092736 (E_RNA) where: Base-Base interactions energy: -161.853 where: short stacking energy: -65.222 Base-Backbone interact. energy: -0.453 local terms energy: -74.786551 where: bonds (distance) C4'-P energy: -16.764 bonds (distance) P-C4' energy: -16.305 flat angles C4'-P-C4' energy: -15.797 flat angles P-C4'-P energy: -11.354 tors. eta vs tors. theta energy: -14.567 Dist. restrs. and SS energy: 1.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -224.716012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.716012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.924537 (E_RNA) where: Base-Base interactions energy: -153.983 where: short stacking energy: -65.043 Base-Backbone interact. energy: -1.422 local terms energy: -71.519230 where: bonds (distance) C4'-P energy: -14.491 bonds (distance) P-C4' energy: -16.692 flat angles C4'-P-C4' energy: -16.930 flat angles P-C4'-P energy: -6.243 tors. eta vs tors. theta energy: -17.163 Dist. restrs. and SS energy: 2.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -179.893150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.893150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.140432 (E_RNA) where: Base-Base interactions energy: -113.693 where: short stacking energy: -55.256 Base-Backbone interact. energy: -0.127 local terms energy: -66.320534 where: bonds (distance) C4'-P energy: -7.116 bonds (distance) P-C4' energy: -15.568 flat angles C4'-P-C4' energy: -17.981 flat angles P-C4'-P energy: -11.629 tors. eta vs tors. theta energy: -14.027 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: 4, replica: 3 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -174.193595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.193595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.232695 (E_RNA) where: Base-Base interactions energy: -99.585 where: short stacking energy: -51.085 Base-Backbone interact. energy: -0.250 local terms energy: -74.397738 where: bonds (distance) C4'-P energy: -16.470 bonds (distance) P-C4' energy: -17.868 flat angles C4'-P-C4' energy: -16.284 flat angles P-C4'-P energy: -7.208 tors. eta vs tors. theta energy: -16.567 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -170.824807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.824807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.896027 (E_RNA) where: Base-Base interactions energy: -101.065 where: short stacking energy: -46.560 Base-Backbone interact. energy: -0.401 local terms energy: -69.429725 where: bonds (distance) C4'-P energy: -13.994 bonds (distance) P-C4' energy: -14.099 flat angles C4'-P-C4' energy: -14.787 flat angles P-C4'-P energy: -10.858 tors. eta vs tors. theta energy: -15.692 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: 2 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -164.577913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.577913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.087057 (E_RNA) where: Base-Base interactions energy: -102.901 where: short stacking energy: -53.675 Base-Backbone interact. energy: 2.254 local terms energy: -64.439665 where: bonds (distance) C4'-P energy: -15.252 bonds (distance) P-C4' energy: -13.734 flat angles C4'-P-C4' energy: -12.108 flat angles P-C4'-P energy: -10.692 tors. eta vs tors. theta energy: -12.654 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: 7, replica: 7 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -144.355487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.355487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.262195 (E_RNA) where: Base-Base interactions energy: -89.337 where: short stacking energy: -47.035 Base-Backbone interact. energy: -0.222 local terms energy: -55.703681 where: bonds (distance) C4'-P energy: -9.933 bonds (distance) P-C4' energy: -14.088 flat angles C4'-P-C4' energy: -14.956 flat angles P-C4'-P energy: -8.714 tors. eta vs tors. theta energy: -8.012 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -145.352396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.352396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.623608 (E_RNA) where: Base-Base interactions energy: -87.084 where: short stacking energy: -34.829 Base-Backbone interact. energy: 1.265 local terms energy: -59.804570 where: bonds (distance) C4'-P energy: -14.345 bonds (distance) P-C4' energy: -17.522 flat angles C4'-P-C4' energy: -10.949 flat angles P-C4'-P energy: -9.804 tors. eta vs tors. theta energy: -7.183 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: 9, replica: 1 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -130.245784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.245784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.336119 (E_RNA) where: Base-Base interactions energy: -71.293 where: short stacking energy: -30.876 Base-Backbone interact. energy: -0.615 local terms energy: -58.427853 where: bonds (distance) C4'-P energy: -12.456 bonds (distance) P-C4' energy: -16.094 flat angles C4'-P-C4' energy: -17.321 flat angles P-C4'-P energy: -8.675 tors. eta vs tors. theta energy: -3.882 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -106.423481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.423481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.197874 (E_RNA) where: Base-Base interactions energy: -65.772 where: short stacking energy: -30.836 Base-Backbone interact. energy: 5.766 local terms energy: -47.191929 where: bonds (distance) C4'-P energy: -10.707 bonds (distance) P-C4' energy: -17.245 flat angles C4'-P-C4' energy: -12.566 flat angles P-C4'-P energy: -5.866 tors. eta vs tors. theta energy: -0.808 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -233.284422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.284422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.947289 (E_RNA) where: Base-Base interactions energy: -161.600 where: short stacking energy: -63.438 Base-Backbone interact. energy: -0.254 local terms energy: -73.092690 where: bonds (distance) C4'-P energy: -12.918 bonds (distance) P-C4' energy: -18.061 flat angles C4'-P-C4' energy: -15.840 flat angles P-C4'-P energy: -11.233 tors. eta vs tors. theta energy: -15.040 Dist. restrs. and SS energy: 1.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -231.881283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.881283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.378258 (E_RNA) where: Base-Base interactions energy: -162.275 where: short stacking energy: -50.516 Base-Backbone interact. energy: -0.940 local terms energy: -70.162717 where: bonds (distance) C4'-P energy: -15.597 bonds (distance) P-C4' energy: -17.853 flat angles C4'-P-C4' energy: -15.859 flat angles P-C4'-P energy: -7.441 tors. eta vs tors. theta energy: -13.414 Dist. restrs. and SS energy: 1.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -194.050507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.050507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.128276 (E_RNA) where: Base-Base interactions energy: -120.584 where: short stacking energy: -64.390 Base-Backbone interact. energy: -0.751 local terms energy: -72.793700 where: bonds (distance) C4'-P energy: -17.135 bonds (distance) P-C4' energy: -14.064 flat angles C4'-P-C4' energy: -11.585 flat angles P-C4'-P energy: -11.307 tors. eta vs tors. theta energy: -18.703 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: 10 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -190.731157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.731157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.731157 (E_RNA) where: Base-Base interactions energy: -115.602 where: short stacking energy: -53.559 Base-Backbone interact. energy: -0.098 local terms energy: -75.031582 where: bonds (distance) C4'-P energy: -12.984 bonds (distance) P-C4' energy: -14.408 flat angles C4'-P-C4' energy: -16.177 flat angles P-C4'-P energy: -12.332 tors. eta vs tors. theta energy: -19.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -177.220690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.220690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.246273 (E_RNA) where: Base-Base interactions energy: -119.771 where: short stacking energy: -45.305 Base-Backbone interact. energy: -1.141 local terms energy: -56.334617 where: bonds (distance) C4'-P energy: -14.576 bonds (distance) P-C4' energy: -12.720 flat angles C4'-P-C4' energy: -10.858 flat angles P-C4'-P energy: -5.982 tors. eta vs tors. theta energy: -12.199 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -166.620233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.620233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.801485 (E_RNA) where: Base-Base interactions energy: -94.211 where: short stacking energy: -52.858 Base-Backbone interact. energy: -0.099 local terms energy: -72.491060 where: bonds (distance) C4'-P energy: -15.609 bonds (distance) P-C4' energy: -16.402 flat angles C4'-P-C4' energy: -11.487 flat angles P-C4'-P energy: -12.962 tors. eta vs tors. theta energy: -16.031 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: 7, replica: 4 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -135.245689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.245689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.934275 (E_RNA) where: Base-Base interactions energy: -83.549 where: short stacking energy: -29.923 Base-Backbone interact. energy: -0.551 local terms energy: -53.834589 where: bonds (distance) C4'-P energy: -13.137 bonds (distance) P-C4' energy: -14.540 flat angles C4'-P-C4' energy: -10.139 flat angles P-C4'-P energy: -7.211 tors. eta vs tors. theta energy: -8.807 Dist. restrs. and SS energy: 2.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -131.316672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.316672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.316672 (E_RNA) where: Base-Base interactions energy: -76.651 where: short stacking energy: -24.554 Base-Backbone interact. energy: -1.896 local terms energy: -52.769509 where: bonds (distance) C4'-P energy: -12.967 bonds (distance) P-C4' energy: -12.602 flat angles C4'-P-C4' energy: -13.429 flat angles P-C4'-P energy: -7.789 tors. eta vs tors. theta energy: -5.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -135.713407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.713407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.718135 (E_RNA) where: Base-Base interactions energy: -81.848 where: short stacking energy: -42.560 Base-Backbone interact. energy: -0.043 local terms energy: -53.826432 where: bonds (distance) C4'-P energy: -10.296 bonds (distance) P-C4' energy: -15.875 flat angles C4'-P-C4' energy: -16.958 flat angles P-C4'-P energy: -4.680 tors. eta vs tors. theta energy: -6.018 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -94.401832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.401832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.340736 (E_RNA) where: Base-Base interactions energy: -41.755 where: short stacking energy: -24.572 Base-Backbone interact. energy: -0.216 local terms energy: -53.370340 where: bonds (distance) C4'-P energy: -12.065 bonds (distance) P-C4' energy: -14.697 flat angles C4'-P-C4' energy: -11.363 flat angles P-C4'-P energy: -7.353 tors. eta vs tors. theta energy: -7.891 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -231.801886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.801886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.217543 (E_RNA) where: Base-Base interactions energy: -157.589 where: short stacking energy: -66.081 Base-Backbone interact. energy: -0.352 local terms energy: -75.275664 where: bonds (distance) C4'-P energy: -16.337 bonds (distance) P-C4' energy: -15.031 flat angles C4'-P-C4' energy: -16.745 flat angles P-C4'-P energy: -9.252 tors. eta vs tors. theta energy: -17.911 Dist. restrs. and SS energy: 1.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -239.108896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.108896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.203953 (E_RNA) where: Base-Base interactions energy: -160.961 where: short stacking energy: -64.785 Base-Backbone interact. energy: -0.301 local terms energy: -79.941774 where: bonds (distance) C4'-P energy: -18.246 bonds (distance) P-C4' energy: -14.698 flat angles C4'-P-C4' energy: -17.608 flat angles P-C4'-P energy: -12.448 tors. eta vs tors. theta energy: -16.943 Dist. restrs. and SS energy: 2.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -186.526906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.526906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.803123 (E_RNA) where: Base-Base interactions energy: -120.769 where: short stacking energy: -61.116 Base-Backbone interact. energy: -0.232 local terms energy: -65.802101 where: bonds (distance) C4'-P energy: -13.343 bonds (distance) P-C4' energy: -12.616 flat angles C4'-P-C4' energy: -13.946 flat angles P-C4'-P energy: -11.073 tors. eta vs tors. theta energy: -14.823 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: 10 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -184.408151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.408151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.971840 (E_RNA) where: Base-Base interactions energy: -113.780 where: short stacking energy: -59.910 Base-Backbone interact. energy: -0.091 local terms energy: -71.100760 where: bonds (distance) C4'-P energy: -14.806 bonds (distance) P-C4' energy: -17.460 flat angles C4'-P-C4' energy: -15.767 flat angles P-C4'-P energy: -3.914 tors. eta vs tors. theta energy: -19.154 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -164.320929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.320929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.350450 (E_RNA) where: Base-Base interactions energy: -98.963 where: short stacking energy: -48.861 Base-Backbone interact. energy: -0.138 local terms energy: -65.249310 where: bonds (distance) C4'-P energy: -14.632 bonds (distance) P-C4' energy: -15.446 flat angles C4'-P-C4' energy: -15.299 flat angles P-C4'-P energy: -8.347 tors. eta vs tors. theta energy: -11.527 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: 487 Temperature: 1.150000 Total energy: -134.694221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.694221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.033678 (E_RNA) where: Base-Base interactions energy: -81.567 where: short stacking energy: -32.227 Base-Backbone interact. energy: -0.662 local terms energy: -52.804675 where: bonds (distance) C4'-P energy: -14.152 bonds (distance) P-C4' energy: -12.847 flat angles C4'-P-C4' energy: -12.984 flat angles P-C4'-P energy: -8.554 tors. eta vs tors. theta energy: -4.268 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: 7, replica: 2 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -171.590925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.590925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.677956 (E_RNA) where: Base-Base interactions energy: -103.676 where: short stacking energy: -44.231 Base-Backbone interact. energy: -0.592 local terms energy: -67.410387 where: bonds (distance) C4'-P energy: -15.442 bonds (distance) P-C4' energy: -13.148 flat angles C4'-P-C4' energy: -13.645 flat angles P-C4'-P energy: -9.820 tors. eta vs tors. theta energy: -15.355 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: 487 Temperature: 1.250000 Total energy: -125.458673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.458673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.458673 (E_RNA) where: Base-Base interactions energy: -82.444 where: short stacking energy: -38.119 Base-Backbone interact. energy: 0.479 local terms energy: -43.493848 where: bonds (distance) C4'-P energy: -14.241 bonds (distance) P-C4' energy: -12.121 flat angles C4'-P-C4' energy: -1.422 flat angles P-C4'-P energy: -13.454 tors. eta vs tors. theta energy: -2.256 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: 7 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -143.842284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.842284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.842284 (E_RNA) where: Base-Base interactions energy: -96.152 where: short stacking energy: -44.315 Base-Backbone interact. energy: -0.056 local terms energy: -47.634463 where: bonds (distance) C4'-P energy: -14.138 bonds (distance) P-C4' energy: -10.113 flat angles C4'-P-C4' energy: -11.808 flat angles P-C4'-P energy: -1.330 tors. eta vs tors. theta energy: -10.246 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: 6 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -82.448325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.448325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.301677 (E_RNA) where: Base-Base interactions energy: -35.652 where: short stacking energy: -16.313 Base-Backbone interact. energy: 0.394 local terms energy: -49.043245 where: bonds (distance) C4'-P energy: -12.375 bonds (distance) P-C4' energy: -17.041 flat angles C4'-P-C4' energy: -11.724 flat angles P-C4'-P energy: -7.026 tors. eta vs tors. theta energy: -0.877 Dist. restrs. and SS energy: 1.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -245.861723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.861723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.378547 (E_RNA) where: Base-Base interactions energy: -173.355 where: short stacking energy: -65.251 Base-Backbone interact. energy: -0.247 local terms energy: -73.775979 where: bonds (distance) C4'-P energy: -15.455 bonds (distance) P-C4' energy: -16.086 flat angles C4'-P-C4' energy: -15.773 flat angles P-C4'-P energy: -10.435 tors. eta vs tors. theta energy: -16.028 Dist. restrs. and SS energy: 1.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -220.229409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.229409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.141294 (E_RNA) where: Base-Base interactions energy: -147.612 where: short stacking energy: -60.796 Base-Backbone interact. energy: 0.234 local terms energy: -74.762734 where: bonds (distance) C4'-P energy: -13.514 bonds (distance) P-C4' energy: -17.837 flat angles C4'-P-C4' energy: -17.694 flat angles P-C4'-P energy: -12.116 tors. eta vs tors. theta energy: -13.602 Dist. restrs. and SS energy: 1.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -191.411624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.411624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.461512 (E_RNA) where: Base-Base interactions energy: -128.469 where: short stacking energy: -51.418 Base-Backbone interact. energy: 0.824 local terms energy: -63.816111 where: bonds (distance) C4'-P energy: -13.812 bonds (distance) P-C4' energy: -7.455 flat angles C4'-P-C4' energy: -14.715 flat angles P-C4'-P energy: -10.531 tors. eta vs tors. theta energy: -17.304 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: 3 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -175.394283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.394283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.121631 (E_RNA) where: Base-Base interactions energy: -111.839 where: short stacking energy: -53.748 Base-Backbone interact. energy: -0.063 local terms energy: -64.219444 where: bonds (distance) C4'-P energy: -9.890 bonds (distance) P-C4' energy: -17.453 flat angles C4'-P-C4' energy: -14.978 flat angles P-C4'-P energy: -6.578 tors. eta vs tors. theta energy: -15.320 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -167.255172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.255172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.255172 (E_RNA) where: Base-Base interactions energy: -100.364 where: short stacking energy: -57.151 Base-Backbone interact. energy: -0.088 local terms energy: -66.803302 where: bonds (distance) C4'-P energy: -9.091 bonds (distance) P-C4' energy: -14.553 flat angles C4'-P-C4' energy: -15.273 flat angles P-C4'-P energy: -10.066 tors. eta vs tors. theta energy: -17.821 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: 6, replica: 4 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -140.290172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.290172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.342508 (E_RNA) where: Base-Base interactions energy: -80.166 where: short stacking energy: -40.568 Base-Backbone interact. energy: -1.458 local terms energy: -58.718849 where: bonds (distance) C4'-P energy: -13.032 bonds (distance) P-C4' energy: -12.666 flat angles C4'-P-C4' energy: -16.897 flat angles P-C4'-P energy: -8.072 tors. eta vs tors. theta energy: -8.051 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -113.369772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.369772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.369772 (E_RNA) where: Base-Base interactions energy: -60.222 where: short stacking energy: -35.230 Base-Backbone interact. energy: -0.478 local terms energy: -52.669613 where: bonds (distance) C4'-P energy: -16.648 bonds (distance) P-C4' energy: -16.672 flat angles C4'-P-C4' energy: -8.058 flat angles P-C4'-P energy: -9.503 tors. eta vs tors. theta energy: -1.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -166.325388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.325388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.405804 (E_RNA) where: Base-Base interactions energy: -110.021 where: short stacking energy: -41.117 Base-Backbone interact. energy: 1.031 local terms energy: -57.415857 where: bonds (distance) C4'-P energy: -11.240 bonds (distance) P-C4' energy: -12.008 flat angles C4'-P-C4' energy: -16.221 flat angles P-C4'-P energy: -9.958 tors. eta vs tors. theta energy: -7.988 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: 6 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -100.129479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.129479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.275805 (E_RNA) where: Base-Base interactions energy: -54.943 where: short stacking energy: -26.973 Base-Backbone interact. energy: -0.915 local terms energy: -44.417236 where: bonds (distance) C4'-P energy: -14.831 bonds (distance) P-C4' energy: -12.830 flat angles C4'-P-C4' energy: -11.930 flat angles P-C4'-P energy: -4.727 tors. eta vs tors. theta energy: -0.099 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: 7 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -123.306720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.306720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.327825 (E_RNA) where: Base-Base interactions energy: -70.838 where: short stacking energy: -36.675 Base-Backbone interact. energy: -0.143 local terms energy: -52.346723 where: bonds (distance) C4'-P energy: -14.059 bonds (distance) P-C4' energy: -15.022 flat angles C4'-P-C4' energy: -10.615 flat angles P-C4'-P energy: -3.787 tors. eta vs tors. theta energy: -8.864 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: 489 Temperature: 0.900000 Total energy: -244.882416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.882416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.927618 (E_RNA) where: Base-Base interactions energy: -177.315 where: short stacking energy: -65.111 Base-Backbone interact. energy: -0.646 local terms energy: -68.966125 where: bonds (distance) C4'-P energy: -13.712 bonds (distance) P-C4' energy: -14.132 flat angles C4'-P-C4' energy: -16.257 flat angles P-C4'-P energy: -9.926 tors. eta vs tors. theta energy: -14.938 Dist. restrs. and SS energy: 2.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -223.525755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.525755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.513304 (E_RNA) where: Base-Base interactions energy: -152.465 where: short stacking energy: -59.650 Base-Backbone interact. energy: -0.218 local terms energy: -71.830915 where: bonds (distance) C4'-P energy: -14.986 bonds (distance) P-C4' energy: -15.765 flat angles C4'-P-C4' energy: -16.309 flat angles P-C4'-P energy: -9.941 tors. eta vs tors. theta energy: -14.829 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -193.797682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.797682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.853369 (E_RNA) where: Base-Base interactions energy: -114.588 where: short stacking energy: -64.777 Base-Backbone interact. energy: -0.270 local terms energy: -78.995119 where: bonds (distance) C4'-P energy: -15.492 bonds (distance) P-C4' energy: -14.181 flat angles C4'-P-C4' energy: -17.576 flat angles P-C4'-P energy: -13.603 tors. eta vs tors. theta energy: -18.143 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -164.687124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.687124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.850041 (E_RNA) where: Base-Base interactions energy: -91.955 where: short stacking energy: -47.180 Base-Backbone interact. energy: -0.427 local terms energy: -72.467972 where: bonds (distance) C4'-P energy: -15.154 bonds (distance) P-C4' energy: -18.830 flat angles C4'-P-C4' energy: -15.591 flat angles P-C4'-P energy: -12.392 tors. eta vs tors. theta energy: -10.502 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -154.034539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.034539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.475041 (E_RNA) where: Base-Base interactions energy: -93.431 where: short stacking energy: -47.952 Base-Backbone interact. energy: -0.061 local terms energy: -61.982485 where: bonds (distance) C4'-P energy: -10.032 bonds (distance) P-C4' energy: -9.328 flat angles C4'-P-C4' energy: -17.327 flat angles P-C4'-P energy: -10.616 tors. eta vs tors. theta energy: -14.679 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -171.370509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.370509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.501355 (E_RNA) where: Base-Base interactions energy: -109.106 where: short stacking energy: -43.647 Base-Backbone interact. energy: -0.232 local terms energy: -62.163660 where: bonds (distance) C4'-P energy: -12.991 bonds (distance) P-C4' energy: -15.505 flat angles C4'-P-C4' energy: -14.521 flat angles P-C4'-P energy: -6.666 tors. eta vs tors. theta energy: -12.481 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: 7, replica: 1 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -143.131655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.131655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.504694 (E_RNA) where: Base-Base interactions energy: -83.902 where: short stacking energy: -42.528 Base-Backbone interact. energy: -0.090 local terms energy: -60.512341 where: bonds (distance) C4'-P energy: -13.985 bonds (distance) P-C4' energy: -17.674 flat angles C4'-P-C4' energy: -13.202 flat angles P-C4'-P energy: -12.361 tors. eta vs tors. theta energy: -3.290 Dist. restrs. and SS energy: 1.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -143.526801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.526801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.537413 (E_RNA) where: Base-Base interactions energy: -91.499 where: short stacking energy: -33.176 Base-Backbone interact. energy: -0.099 local terms energy: -51.939325 where: bonds (distance) C4'-P energy: -8.326 bonds (distance) P-C4' energy: -15.675 flat angles C4'-P-C4' energy: -16.360 flat angles P-C4'-P energy: -8.537 tors. eta vs tors. theta energy: -3.042 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: 6 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -135.601895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.601895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.617943 (E_RNA) where: Base-Base interactions energy: -77.877 where: short stacking energy: -35.491 Base-Backbone interact. energy: -0.364 local terms energy: -57.377044 where: bonds (distance) C4'-P energy: -14.887 bonds (distance) P-C4' energy: -12.991 flat angles C4'-P-C4' energy: -13.137 flat angles P-C4'-P energy: -9.650 tors. eta vs tors. theta energy: -6.713 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: 7 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -128.431444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.431444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.213903 (E_RNA) where: Base-Base interactions energy: -74.402 where: short stacking energy: -36.711 Base-Backbone interact. energy: -0.318 local terms energy: -56.493696 where: bonds (distance) C4'-P energy: -11.899 bonds (distance) P-C4' energy: -17.992 flat angles C4'-P-C4' energy: -11.399 flat angles P-C4'-P energy: -6.482 tors. eta vs tors. theta energy: -8.721 Dist. restrs. and SS energy: 2.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -236.961133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.961133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.934623 (E_RNA) where: Base-Base interactions energy: -165.863 where: short stacking energy: -66.693 Base-Backbone interact. energy: -0.973 local terms energy: -71.098596 where: bonds (distance) C4'-P energy: -11.555 bonds (distance) P-C4' energy: -17.027 flat angles C4'-P-C4' energy: -15.442 flat angles P-C4'-P energy: -10.275 tors. eta vs tors. theta energy: -16.799 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -229.678284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.678284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.140844 (E_RNA) where: Base-Base interactions energy: -159.468 where: short stacking energy: -61.610 Base-Backbone interact. energy: -0.558 local terms energy: -71.114398 where: bonds (distance) C4'-P energy: -15.364 bonds (distance) P-C4' energy: -15.359 flat angles C4'-P-C4' energy: -14.309 flat angles P-C4'-P energy: -11.396 tors. eta vs tors. theta energy: -14.687 Dist. restrs. and SS energy: 1.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -164.750555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.750555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.750555 (E_RNA) where: Base-Base interactions energy: -99.393 where: short stacking energy: -47.247 Base-Backbone interact. energy: -0.010 local terms energy: -65.348282 where: bonds (distance) C4'-P energy: -13.285 bonds (distance) P-C4' energy: -16.949 flat angles C4'-P-C4' energy: -15.310 flat angles P-C4'-P energy: -10.282 tors. eta vs tors. theta energy: -9.523 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: 10 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -176.984066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.984066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.044092 (E_RNA) where: Base-Base interactions energy: -110.733 where: short stacking energy: -46.670 Base-Backbone interact. energy: -0.038 local terms energy: -67.272848 where: bonds (distance) C4'-P energy: -16.122 bonds (distance) P-C4' energy: -18.172 flat angles C4'-P-C4' energy: -14.659 flat angles P-C4'-P energy: -4.682 tors. eta vs tors. theta energy: -13.638 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -158.280158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.280158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.280158 (E_RNA) where: Base-Base interactions energy: -89.900 where: short stacking energy: -46.803 Base-Backbone interact. energy: -0.012 local terms energy: -68.367890 where: bonds (distance) C4'-P energy: -14.792 bonds (distance) P-C4' energy: -17.295 flat angles C4'-P-C4' energy: -14.663 flat angles P-C4'-P energy: -9.155 tors. eta vs tors. theta energy: -12.463 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: 3 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -146.843708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.843708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.891823 (E_RNA) where: Base-Base interactions energy: -92.832 where: short stacking energy: -38.129 Base-Backbone interact. energy: -0.792 local terms energy: -53.267060 where: bonds (distance) C4'-P energy: -12.467 bonds (distance) P-C4' energy: -13.874 flat angles C4'-P-C4' energy: -13.339 flat angles P-C4'-P energy: -8.991 tors. eta vs tors. theta energy: -4.596 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: 2 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -131.598509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.598509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.737841 (E_RNA) where: Base-Base interactions energy: -74.361 where: short stacking energy: -29.836 Base-Backbone interact. energy: -0.204 local terms energy: -57.172242 where: bonds (distance) C4'-P energy: -15.119 bonds (distance) P-C4' energy: -15.759 flat angles C4'-P-C4' energy: -16.089 flat angles P-C4'-P energy: -6.877 tors. eta vs tors. theta energy: -3.329 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: 1 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -140.720426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.720426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.720426 (E_RNA) where: Base-Base interactions energy: -69.137 where: short stacking energy: -36.840 Base-Backbone interact. energy: -0.087 local terms energy: -71.496579 where: bonds (distance) C4'-P energy: -16.983 bonds (distance) P-C4' energy: -16.082 flat angles C4'-P-C4' energy: -16.291 flat angles P-C4'-P energy: -14.838 tors. eta vs tors. theta energy: -7.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -129.307605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.307605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.317236 (E_RNA) where: Base-Base interactions energy: -83.025 where: short stacking energy: -33.998 Base-Backbone interact. energy: -0.079 local terms energy: -46.213648 where: bonds (distance) C4'-P energy: -13.211 bonds (distance) P-C4' energy: -10.432 flat angles C4'-P-C4' energy: -9.056 flat angles P-C4'-P energy: -7.871 tors. eta vs tors. theta energy: -5.644 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: 10, replica: 6 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -135.737201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.737201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.753615 (E_RNA) where: Base-Base interactions energy: -78.551 where: short stacking energy: -38.515 Base-Backbone interact. energy: -0.074 local terms energy: -57.128525 where: bonds (distance) C4'-P energy: -12.826 bonds (distance) P-C4' energy: -15.729 flat angles C4'-P-C4' energy: -10.537 flat angles P-C4'-P energy: -11.747 tors. eta vs tors. theta energy: -6.289 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -234.056152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.056152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.652279 (E_RNA) where: Base-Base interactions energy: -162.024 where: short stacking energy: -63.618 Base-Backbone interact. energy: -1.197 local terms energy: -72.431386 where: bonds (distance) C4'-P energy: -15.666 bonds (distance) P-C4' energy: -15.634 flat angles C4'-P-C4' energy: -14.938 flat angles P-C4'-P energy: -8.052 tors. eta vs tors. theta energy: -18.142 Dist. restrs. and SS energy: 1.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -234.840194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.840194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.471557 (E_RNA) where: Base-Base interactions energy: -165.873 where: short stacking energy: -61.455 Base-Backbone interact. energy: -0.448 local terms energy: -70.150026 where: bonds (distance) C4'-P energy: -13.024 bonds (distance) P-C4' energy: -13.639 flat angles C4'-P-C4' energy: -15.620 flat angles P-C4'-P energy: -9.605 tors. eta vs tors. theta energy: -18.262 Dist. restrs. and SS energy: 1.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -176.218571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.218571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.384709 (E_RNA) where: Base-Base interactions energy: -111.743 where: short stacking energy: -65.905 Base-Backbone interact. energy: -0.194 local terms energy: -64.448356 where: bonds (distance) C4'-P energy: -15.207 bonds (distance) P-C4' energy: -14.579 flat angles C4'-P-C4' energy: -14.392 flat angles P-C4'-P energy: -5.072 tors. eta vs tors. theta energy: -15.199 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: 4, replica: 4 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -164.594718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.594718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.639044 (E_RNA) where: Base-Base interactions energy: -95.661 where: short stacking energy: -44.817 Base-Backbone interact. energy: -0.305 local terms energy: -68.673475 where: bonds (distance) C4'-P energy: -15.682 bonds (distance) P-C4' energy: -14.583 flat angles C4'-P-C4' energy: -18.608 flat angles P-C4'-P energy: -8.154 tors. eta vs tors. theta energy: -11.648 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: 491 Temperature: 1.100000 Total energy: -164.272683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.272683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.371391 (E_RNA) where: Base-Base interactions energy: -92.004 where: short stacking energy: -56.291 Base-Backbone interact. energy: -0.015 local terms energy: -73.352368 where: bonds (distance) C4'-P energy: -16.130 bonds (distance) P-C4' energy: -15.871 flat angles C4'-P-C4' energy: -17.336 flat angles P-C4'-P energy: -10.279 tors. eta vs tors. theta energy: -13.736 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -153.213470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.213470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.353524 (E_RNA) where: Base-Base interactions energy: -102.246 where: short stacking energy: -37.744 Base-Backbone interact. energy: -0.463 local terms energy: -50.644496 where: bonds (distance) C4'-P energy: -14.089 bonds (distance) P-C4' energy: -11.105 flat angles C4'-P-C4' energy: -12.562 flat angles P-C4'-P energy: -7.202 tors. eta vs tors. theta energy: -5.687 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: 7, replica: 3 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -142.128538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.128538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.128538 (E_RNA) where: Base-Base interactions energy: -80.830 where: short stacking energy: -39.607 Base-Backbone interact. energy: -0.125 local terms energy: -61.173047 where: bonds (distance) C4'-P energy: -15.546 bonds (distance) P-C4' energy: -16.019 flat angles C4'-P-C4' energy: -14.433 flat angles P-C4'-P energy: -9.867 tors. eta vs tors. theta energy: -5.309 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: 8, replica: 7 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -130.624937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.624937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.285643 (E_RNA) where: Base-Base interactions energy: -83.113 where: short stacking energy: -41.871 Base-Backbone interact. energy: -0.237 local terms energy: -50.935145 where: bonds (distance) C4'-P energy: -13.741 bonds (distance) P-C4' energy: -12.255 flat angles C4'-P-C4' energy: -11.865 flat angles P-C4'-P energy: -5.453 tors. eta vs tors. theta energy: -7.621 Dist. restrs. and SS energy: 3.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -133.815354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.815354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.815354 (E_RNA) where: Base-Base interactions energy: -75.164 where: short stacking energy: -42.059 Base-Backbone interact. energy: -0.226 local terms energy: -58.425809 where: bonds (distance) C4'-P energy: -11.881 bonds (distance) P-C4' energy: -16.706 flat angles C4'-P-C4' energy: -12.623 flat angles P-C4'-P energy: -11.432 tors. eta vs tors. theta energy: -5.784 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: 10, replica: 6 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -144.049395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.049395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.083523 (E_RNA) where: Base-Base interactions energy: -91.644 where: short stacking energy: -47.300 Base-Backbone interact. energy: -1.048 local terms energy: -51.391957 where: bonds (distance) C4'-P energy: -10.884 bonds (distance) P-C4' energy: -13.130 flat angles C4'-P-C4' energy: -13.772 flat angles P-C4'-P energy: -5.792 tors. eta vs tors. theta energy: -7.814 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: 9 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -235.645860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.645860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.489464 (E_RNA) where: Base-Base interactions energy: -165.831 where: short stacking energy: -66.104 Base-Backbone interact. energy: -0.232 local terms energy: -71.426306 where: bonds (distance) C4'-P energy: -16.842 bonds (distance) P-C4' energy: -17.925 flat angles C4'-P-C4' energy: -11.723 flat angles P-C4'-P energy: -8.060 tors. eta vs tors. theta energy: -16.876 Dist. restrs. and SS energy: 1.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -234.106845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.106845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.524682 (E_RNA) where: Base-Base interactions energy: -161.373 where: short stacking energy: -57.033 Base-Backbone interact. energy: -0.459 local terms energy: -73.693210 where: bonds (distance) C4'-P energy: -17.276 bonds (distance) P-C4' energy: -18.838 flat angles C4'-P-C4' energy: -14.645 flat angles P-C4'-P energy: -6.011 tors. eta vs tors. theta energy: -16.924 Dist. restrs. and SS energy: 1.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -178.421051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.421051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.868063 (E_RNA) where: Base-Base interactions energy: -117.225 where: short stacking energy: -45.951 Base-Backbone interact. energy: -0.240 local terms energy: -62.403195 where: bonds (distance) C4'-P energy: -14.926 bonds (distance) P-C4' energy: -16.402 flat angles C4'-P-C4' energy: -14.281 flat angles P-C4'-P energy: -9.709 tors. eta vs tors. theta energy: -7.086 Dist. restrs. and SS energy: 1.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -178.996062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.996062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.628158 (E_RNA) where: Base-Base interactions energy: -116.307 where: short stacking energy: -46.000 Base-Backbone interact. energy: -0.654 local terms energy: -63.667024 where: bonds (distance) C4'-P energy: -14.461 bonds (distance) P-C4' energy: -18.211 flat angles C4'-P-C4' energy: -13.557 flat angles P-C4'-P energy: -9.809 tors. eta vs tors. theta energy: -7.629 Dist. restrs. and SS energy: 1.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -174.810605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.810605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.817762 (E_RNA) where: Base-Base interactions energy: -110.310 where: short stacking energy: -52.058 Base-Backbone interact. energy: -0.072 local terms energy: -65.435109 where: bonds (distance) C4'-P energy: -14.914 bonds (distance) P-C4' energy: -14.525 flat angles C4'-P-C4' energy: -13.567 flat angles P-C4'-P energy: -6.573 tors. eta vs tors. theta energy: -15.857 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -153.031768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.031768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.031768 (E_RNA) where: Base-Base interactions energy: -88.663 where: short stacking energy: -35.418 Base-Backbone interact. energy: -0.117 local terms energy: -64.251429 where: bonds (distance) C4'-P energy: -14.267 bonds (distance) P-C4' energy: -18.895 flat angles C4'-P-C4' energy: -17.055 flat angles P-C4'-P energy: -8.241 tors. eta vs tors. theta energy: -5.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -145.689571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.689571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.045115 (E_RNA) where: Base-Base interactions energy: -87.523 where: short stacking energy: -35.340 Base-Backbone interact. energy: -0.373 local terms energy: -58.149406 where: bonds (distance) C4'-P energy: -14.669 bonds (distance) P-C4' energy: -18.451 flat angles C4'-P-C4' energy: -15.180 flat angles P-C4'-P energy: -6.508 tors. eta vs tors. theta energy: -3.342 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: 8, replica: 7 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -145.170321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.170321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.170321 (E_RNA) where: Base-Base interactions energy: -86.979 where: short stacking energy: -31.945 Base-Backbone interact. energy: -0.343 local terms energy: -57.847740 where: bonds (distance) C4'-P energy: -12.950 bonds (distance) P-C4' energy: -16.529 flat angles C4'-P-C4' energy: -12.493 flat angles P-C4'-P energy: -8.137 tors. eta vs tors. theta energy: -7.740 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: 9, replica: 6 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -147.585062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.585062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.593611 (E_RNA) where: Base-Base interactions energy: -90.746 where: short stacking energy: -38.842 Base-Backbone interact. energy: -0.226 local terms energy: -56.622295 where: bonds (distance) C4'-P energy: -11.327 bonds (distance) P-C4' energy: -15.724 flat angles C4'-P-C4' energy: -11.197 flat angles P-C4'-P energy: -8.051 tors. eta vs tors. theta energy: -10.323 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -122.920593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.920593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.307821 (E_RNA) where: Base-Base interactions energy: -74.284 where: short stacking energy: -37.220 Base-Backbone interact. energy: -0.293 local terms energy: -51.730490 where: bonds (distance) C4'-P energy: -8.836 bonds (distance) P-C4' energy: -18.336 flat angles C4'-P-C4' energy: -12.287 flat angles P-C4'-P energy: -10.023 tors. eta vs tors. theta energy: -2.248 Dist. restrs. and SS energy: 3.387 (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: 9 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -233.194052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.194052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.051806 (E_RNA) where: Base-Base interactions energy: -159.132 where: short stacking energy: -59.767 Base-Backbone interact. energy: -0.217 local terms energy: -75.703072 where: bonds (distance) C4'-P energy: -15.794 bonds (distance) P-C4' energy: -15.241 flat angles C4'-P-C4' energy: -14.141 flat angles P-C4'-P energy: -11.732 tors. eta vs tors. theta energy: -18.795 Dist. restrs. and SS energy: 1.858 (S_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: 493 Temperature: 0.950000 Total energy: -218.382487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.382487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.640285 (E_RNA) where: Base-Base interactions energy: -152.694 where: short stacking energy: -65.245 Base-Backbone interact. energy: -0.775 local terms energy: -66.171366 where: bonds (distance) C4'-P energy: -13.349 bonds (distance) P-C4' energy: -14.227 flat angles C4'-P-C4' energy: -16.236 flat angles P-C4'-P energy: -6.446 tors. eta vs tors. theta energy: -15.914 Dist. restrs. and SS energy: 1.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -208.085531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.085531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.103074 (E_RNA) where: Base-Base interactions energy: -136.938 where: short stacking energy: -59.523 Base-Backbone interact. energy: -0.700 local terms energy: -71.464610 where: bonds (distance) C4'-P energy: -15.058 bonds (distance) P-C4' energy: -15.333 flat angles C4'-P-C4' energy: -16.512 flat angles P-C4'-P energy: -5.850 tors. eta vs tors. theta energy: -18.710 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -180.791844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.791844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.791844 (E_RNA) where: Base-Base interactions energy: -114.759 where: short stacking energy: -48.275 Base-Backbone interact. energy: -0.132 local terms energy: -65.900505 where: bonds (distance) C4'-P energy: -13.322 bonds (distance) P-C4' energy: -15.849 flat angles C4'-P-C4' energy: -13.208 flat angles P-C4'-P energy: -11.783 tors. eta vs tors. theta energy: -11.737 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: 5, replica: 4 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -185.568749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.568749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.568749 (E_RNA) where: Base-Base interactions energy: -113.973 where: short stacking energy: -45.920 Base-Backbone interact. energy: -1.505 local terms energy: -70.089983 where: bonds (distance) C4'-P energy: -17.197 bonds (distance) P-C4' energy: -15.092 flat angles C4'-P-C4' energy: -15.134 flat angles P-C4'-P energy: -11.763 tors. eta vs tors. theta energy: -10.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -160.902251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.902251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.483272 (E_RNA) where: Base-Base interactions energy: -98.382 where: short stacking energy: -52.214 Base-Backbone interact. energy: -0.146 local terms energy: -62.955557 where: bonds (distance) C4'-P energy: -9.047 bonds (distance) P-C4' energy: -16.196 flat angles C4'-P-C4' energy: -15.105 flat angles P-C4'-P energy: -8.840 tors. eta vs tors. theta energy: -13.769 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -145.908400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.908400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.908400 (E_RNA) where: Base-Base interactions energy: -86.979 where: short stacking energy: -38.632 Base-Backbone interact. energy: -0.217 local terms energy: -58.712660 where: bonds (distance) C4'-P energy: -15.295 bonds (distance) P-C4' energy: -15.604 flat angles C4'-P-C4' energy: -12.233 flat angles P-C4'-P energy: -7.940 tors. eta vs tors. theta energy: -7.641 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: 8, replica: 7 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -139.710520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.710520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.710520 (E_RNA) where: Base-Base interactions energy: -83.423 where: short stacking energy: -44.346 Base-Backbone interact. energy: -0.259 local terms energy: -56.028283 where: bonds (distance) C4'-P energy: -13.058 bonds (distance) P-C4' energy: -17.824 flat angles C4'-P-C4' energy: -8.776 flat angles P-C4'-P energy: -6.658 tors. eta vs tors. theta energy: -9.712 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: 9, replica: 6 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -156.595359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.595359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.394098 (E_RNA) where: Base-Base interactions energy: -105.862 where: short stacking energy: -40.151 Base-Backbone interact. energy: -0.717 local terms energy: -50.815599 where: bonds (distance) C4'-P energy: -9.186 bonds (distance) P-C4' energy: -16.604 flat angles C4'-P-C4' energy: -10.669 flat angles P-C4'-P energy: -8.209 tors. eta vs tors. theta energy: -6.148 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -122.268078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.268078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.318738 (E_RNA) where: Base-Base interactions energy: -72.955 where: short stacking energy: -33.063 Base-Backbone interact. energy: -0.540 local terms energy: -48.823817 where: bonds (distance) C4'-P energy: -14.818 bonds (distance) P-C4' energy: -15.060 flat angles C4'-P-C4' energy: -10.998 flat angles P-C4'-P energy: -5.107 tors. eta vs tors. theta energy: -2.841 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: 9 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -230.474027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.474027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.769321 (E_RNA) where: Base-Base interactions energy: -174.099 where: short stacking energy: -62.416 Base-Backbone interact. energy: -0.240 local terms energy: -57.430309 where: bonds (distance) C4'-P energy: -14.619 bonds (distance) P-C4' energy: -16.168 flat angles C4'-P-C4' energy: -6.139 flat angles P-C4'-P energy: -4.609 tors. eta vs tors. theta energy: -15.896 Dist. restrs. and SS energy: 1.295 (S_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: 494 Temperature: 0.950000 Total energy: -225.852451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.852451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.741797 (E_RNA) where: Base-Base interactions energy: -161.720 where: short stacking energy: -67.304 Base-Backbone interact. energy: 0.329 local terms energy: -66.350563 where: bonds (distance) C4'-P energy: -12.590 bonds (distance) P-C4' energy: -16.449 flat angles C4'-P-C4' energy: -13.191 flat angles P-C4'-P energy: -11.577 tors. eta vs tors. theta energy: -12.544 Dist. restrs. and SS energy: 1.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -204.406324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.406324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.499601 (E_RNA) where: Base-Base interactions energy: -137.475 where: short stacking energy: -59.561 Base-Backbone interact. energy: -0.431 local terms energy: -66.594513 where: bonds (distance) C4'-P energy: -15.756 bonds (distance) P-C4' energy: -13.816 flat angles C4'-P-C4' energy: -13.709 flat angles P-C4'-P energy: -10.269 tors. eta vs tors. theta energy: -13.044 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: 10 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -182.983783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.983783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.841791 (E_RNA) where: Base-Base interactions energy: -109.417 where: short stacking energy: -60.390 Base-Backbone interact. energy: -0.083 local terms energy: -74.340898 where: bonds (distance) C4'-P energy: -15.915 bonds (distance) P-C4' energy: -11.777 flat angles C4'-P-C4' energy: -18.543 flat angles P-C4'-P energy: -10.845 tors. eta vs tors. theta energy: -17.260 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -166.019199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.019199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.019199 (E_RNA) where: Base-Base interactions energy: -98.071 where: short stacking energy: -45.712 Base-Backbone interact. energy: -0.296 local terms energy: -67.651948 where: bonds (distance) C4'-P energy: -14.226 bonds (distance) P-C4' energy: -14.199 flat angles C4'-P-C4' energy: -16.392 flat angles P-C4'-P energy: -12.029 tors. eta vs tors. theta energy: -10.807 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: 6, replica: 4 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -157.047751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.047751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.102487 (E_RNA) where: Base-Base interactions energy: -92.177 where: short stacking energy: -42.065 Base-Backbone interact. energy: -1.366 local terms energy: -63.558924 where: bonds (distance) C4'-P energy: -12.901 bonds (distance) P-C4' energy: -17.953 flat angles C4'-P-C4' energy: -14.825 flat angles P-C4'-P energy: -10.170 tors. eta vs tors. theta energy: -7.710 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: 3 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -140.360488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.360488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.529938 (E_RNA) where: Base-Base interactions energy: -90.104 where: short stacking energy: -33.130 Base-Backbone interact. energy: -0.147 local terms energy: -50.279128 where: bonds (distance) C4'-P energy: -16.423 bonds (distance) P-C4' energy: -13.968 flat angles C4'-P-C4' energy: -14.553 flat angles P-C4'-P energy: -5.409 tors. eta vs tors. theta energy: 0.073 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: 8, replica: 7 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -154.183464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.183464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.245302 (E_RNA) where: Base-Base interactions energy: -97.207 where: short stacking energy: -47.782 Base-Backbone interact. energy: 0.247 local terms energy: -57.285022 where: bonds (distance) C4'-P energy: -15.413 bonds (distance) P-C4' energy: -12.642 flat angles C4'-P-C4' energy: -14.116 flat angles P-C4'-P energy: -6.580 tors. eta vs tors. theta energy: -8.534 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -147.707242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.707242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.169465 (E_RNA) where: Base-Base interactions energy: -87.078 where: short stacking energy: -36.157 Base-Backbone interact. energy: -1.985 local terms energy: -59.106030 where: bonds (distance) C4'-P energy: -11.002 bonds (distance) P-C4' energy: -15.468 flat angles C4'-P-C4' energy: -17.193 flat angles P-C4'-P energy: -3.848 tors. eta vs tors. theta energy: -11.595 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -147.481649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.481649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.887624 (E_RNA) where: Base-Base interactions energy: -87.265 where: short stacking energy: -38.035 Base-Backbone interact. energy: -1.046 local terms energy: -61.576101 where: bonds (distance) C4'-P energy: -14.366 bonds (distance) P-C4' energy: -16.342 flat angles C4'-P-C4' energy: -14.964 flat angles P-C4'-P energy: -8.977 tors. eta vs tors. theta energy: -6.926 Dist. restrs. and SS energy: 2.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -232.015567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.015567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.628223 (E_RNA) where: Base-Base interactions energy: -164.826 where: short stacking energy: -66.591 Base-Backbone interact. energy: -0.211 local terms energy: -68.591747 where: bonds (distance) C4'-P energy: -14.063 bonds (distance) P-C4' energy: -18.407 flat angles C4'-P-C4' energy: -11.402 flat angles P-C4'-P energy: -9.203 tors. eta vs tors. theta energy: -15.516 Dist. restrs. and SS energy: 1.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -197.055541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.055541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.929876 (E_RNA) where: Base-Base interactions energy: -130.633 where: short stacking energy: -51.696 Base-Backbone interact. energy: -0.187 local terms energy: -67.109560 where: bonds (distance) C4'-P energy: -17.417 bonds (distance) P-C4' energy: -15.412 flat angles C4'-P-C4' energy: -10.987 flat angles P-C4'-P energy: -9.891 tors. eta vs tors. theta energy: -13.403 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -231.532954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.532954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.718128 (E_RNA) where: Base-Base interactions energy: -163.844 where: short stacking energy: -68.008 Base-Backbone interact. energy: 0.167 local terms energy: -69.041838 where: bonds (distance) C4'-P energy: -15.298 bonds (distance) P-C4' energy: -11.613 flat angles C4'-P-C4' energy: -16.399 flat angles P-C4'-P energy: -8.213 tors. eta vs tors. theta energy: -17.519 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -170.348851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.348851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.348851 (E_RNA) where: Base-Base interactions energy: -114.891 where: short stacking energy: -52.229 Base-Backbone interact. energy: -0.080 local terms energy: -55.377772 where: bonds (distance) C4'-P energy: -11.870 bonds (distance) P-C4' energy: -15.920 flat angles C4'-P-C4' energy: -8.329 flat angles P-C4'-P energy: -11.264 tors. eta vs tors. theta energy: -7.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -175.758680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.758680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.828723 (E_RNA) where: Base-Base interactions energy: -104.389 where: short stacking energy: -50.579 Base-Backbone interact. energy: -0.045 local terms energy: -71.394738 where: bonds (distance) C4'-P energy: -12.640 bonds (distance) P-C4' energy: -16.015 flat angles C4'-P-C4' energy: -17.872 flat angles P-C4'-P energy: -8.934 tors. eta vs tors. theta energy: -15.934 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: 6, replica: 3 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -145.104494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.104494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.464376 (E_RNA) where: Base-Base interactions energy: -90.813 where: short stacking energy: -44.222 Base-Backbone interact. energy: -0.424 local terms energy: -54.227993 where: bonds (distance) C4'-P energy: -12.598 bonds (distance) P-C4' energy: -13.674 flat angles C4'-P-C4' energy: -10.639 flat angles P-C4'-P energy: -11.565 tors. eta vs tors. theta energy: -5.751 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -170.491559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.491559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.660048 (E_RNA) where: Base-Base interactions energy: -107.049 where: short stacking energy: -48.774 Base-Backbone interact. energy: -0.063 local terms energy: -63.548363 where: bonds (distance) C4'-P energy: -14.171 bonds (distance) P-C4' energy: -16.626 flat angles C4'-P-C4' energy: -10.505 flat angles P-C4'-P energy: -7.448 tors. eta vs tors. theta energy: -14.798 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -150.082208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.082208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.082208 (E_RNA) where: Base-Base interactions energy: -89.890 where: short stacking energy: -37.619 Base-Backbone interact. energy: -0.117 local terms energy: -60.075777 where: bonds (distance) C4'-P energy: -16.825 bonds (distance) P-C4' energy: -12.411 flat angles C4'-P-C4' energy: -10.771 flat angles P-C4'-P energy: -11.270 tors. eta vs tors. theta energy: -8.798 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: 9, replica: 7 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -137.626487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.626487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.724292 (E_RNA) where: Base-Base interactions energy: -81.259 where: short stacking energy: -40.359 Base-Backbone interact. energy: -0.444 local terms energy: -56.021449 where: bonds (distance) C4'-P energy: -12.379 bonds (distance) P-C4' energy: -13.448 flat angles C4'-P-C4' energy: -13.103 flat angles P-C4'-P energy: -9.533 tors. eta vs tors. theta energy: -7.559 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: 6 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -137.239341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.239341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.239341 (E_RNA) where: Base-Base interactions energy: -79.551 where: short stacking energy: -31.134 Base-Backbone interact. energy: -0.774 local terms energy: -56.914896 where: bonds (distance) C4'-P energy: -13.783 bonds (distance) P-C4' energy: -10.704 flat angles C4'-P-C4' energy: -12.913 flat angles P-C4'-P energy: -9.950 tors. eta vs tors. theta energy: -9.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -234.157352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.157352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.763228 (E_RNA) where: Base-Base interactions energy: -163.120 where: short stacking energy: -63.416 Base-Backbone interact. energy: -0.432 local terms energy: -72.211261 where: bonds (distance) C4'-P energy: -15.559 bonds (distance) P-C4' energy: -16.969 flat angles C4'-P-C4' energy: -15.601 flat angles P-C4'-P energy: -9.171 tors. eta vs tors. theta energy: -14.910 Dist. restrs. and SS energy: 1.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -207.749652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.749652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.055331 (E_RNA) where: Base-Base interactions energy: -146.236 where: short stacking energy: -50.652 Base-Backbone interact. energy: -0.216 local terms energy: -61.602602 where: bonds (distance) C4'-P energy: -11.411 bonds (distance) P-C4' energy: -15.568 flat angles C4'-P-C4' energy: -13.400 flat angles P-C4'-P energy: -8.713 tors. eta vs tors. theta energy: -12.511 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: 3, replica: 2 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -170.881979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.881979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.918421 (E_RNA) where: Base-Base interactions energy: -105.491 where: short stacking energy: -48.203 Base-Backbone interact. energy: -0.174 local terms energy: -65.253476 where: bonds (distance) C4'-P energy: -13.650 bonds (distance) P-C4' energy: -18.452 flat angles C4'-P-C4' energy: -12.318 flat angles P-C4'-P energy: -11.120 tors. eta vs tors. theta energy: -9.713 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -219.392094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.392094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.499785 (E_RNA) where: Base-Base interactions energy: -148.670 where: short stacking energy: -56.758 Base-Backbone interact. energy: 0.066 local terms energy: -71.895374 where: bonds (distance) C4'-P energy: -16.417 bonds (distance) P-C4' energy: -18.091 flat angles C4'-P-C4' energy: -10.610 flat angles P-C4'-P energy: -11.623 tors. eta vs tors. theta energy: -15.154 Dist. restrs. and SS energy: 1.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -183.326209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.326209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.353882 (E_RNA) where: Base-Base interactions energy: -107.401 where: short stacking energy: -58.111 Base-Backbone interact. energy: -0.628 local terms energy: -75.324621 where: bonds (distance) C4'-P energy: -16.317 bonds (distance) P-C4' energy: -16.453 flat angles C4'-P-C4' energy: -13.536 flat angles P-C4'-P energy: -13.084 tors. eta vs tors. theta energy: -15.935 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: 496 Temperature: 1.150000 Total energy: -165.314242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.314242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.620069 (E_RNA) where: Base-Base interactions energy: -101.091 where: short stacking energy: -55.309 Base-Backbone interact. energy: -0.040 local terms energy: -64.489188 where: bonds (distance) C4'-P energy: -13.628 bonds (distance) P-C4' energy: -13.601 flat angles C4'-P-C4' energy: -11.745 flat angles P-C4'-P energy: -9.110 tors. eta vs tors. theta energy: -16.404 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: 7, replica: 4 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -162.760745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.760745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.806200 (E_RNA) where: Base-Base interactions energy: -97.505 where: short stacking energy: -48.405 Base-Backbone interact. energy: 0.187 local terms energy: -65.488436 where: bonds (distance) C4'-P energy: -17.106 bonds (distance) P-C4' energy: -10.364 flat angles C4'-P-C4' energy: -17.025 flat angles P-C4'-P energy: -10.574 tors. eta vs tors. theta energy: -10.419 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: 496 Temperature: 1.250000 Total energy: -154.701040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.701040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.701040 (E_RNA) where: Base-Base interactions energy: -101.965 where: short stacking energy: -45.132 Base-Backbone interact. energy: -0.912 local terms energy: -51.824290 where: bonds (distance) C4'-P energy: -10.575 bonds (distance) P-C4' energy: -13.782 flat angles C4'-P-C4' energy: -14.844 flat angles P-C4'-P energy: -5.685 tors. eta vs tors. theta energy: -6.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -139.390674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.390674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.394471 (E_RNA) where: Base-Base interactions energy: -84.405 where: short stacking energy: -37.400 Base-Backbone interact. energy: 1.840 local terms energy: -56.829293 where: bonds (distance) C4'-P energy: -15.015 bonds (distance) P-C4' energy: -15.312 flat angles C4'-P-C4' energy: -7.323 flat angles P-C4'-P energy: -11.181 tors. eta vs tors. theta energy: -7.998 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: 496 Temperature: 1.350000 Total energy: -127.230242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.230242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.431676 (E_RNA) where: Base-Base interactions energy: -82.845 where: short stacking energy: -31.409 Base-Backbone interact. energy: 0.076 local terms energy: -44.663404 where: bonds (distance) C4'-P energy: -9.701 bonds (distance) P-C4' energy: -13.858 flat angles C4'-P-C4' energy: -10.848 flat angles P-C4'-P energy: -4.368 tors. eta vs tors. theta energy: -5.888 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: 9 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -229.511802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.511802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.611626 (E_RNA) where: Base-Base interactions energy: -162.038 where: short stacking energy: -66.786 Base-Backbone interact. energy: -0.286 local terms energy: -69.287934 where: bonds (distance) C4'-P energy: -18.155 bonds (distance) P-C4' energy: -14.610 flat angles C4'-P-C4' energy: -12.328 flat angles P-C4'-P energy: -9.977 tors. eta vs tors. theta energy: -14.219 Dist. restrs. and SS energy: 2.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -218.293262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.293262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.293262 (E_RNA) where: Base-Base interactions energy: -149.053 where: short stacking energy: -60.983 Base-Backbone interact. energy: -0.368 local terms energy: -68.872064 where: bonds (distance) C4'-P energy: -17.907 bonds (distance) P-C4' energy: -14.761 flat angles C4'-P-C4' energy: -11.386 flat angles P-C4'-P energy: -9.165 tors. eta vs tors. theta energy: -15.654 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: 3, replica: 2 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -186.824430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.824430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.927335 (E_RNA) where: Base-Base interactions energy: -121.600 where: short stacking energy: -53.605 Base-Backbone interact. energy: -0.106 local terms energy: -65.221046 where: bonds (distance) C4'-P energy: -14.801 bonds (distance) P-C4' energy: -16.094 flat angles C4'-P-C4' energy: -8.053 flat angles P-C4'-P energy: -9.816 tors. eta vs tors. theta energy: -16.458 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: 5 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -223.347063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.347063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.045086 (E_RNA) where: Base-Base interactions energy: -165.764 where: short stacking energy: -58.107 Base-Backbone interact. energy: 0.927 local terms energy: -60.208328 where: bonds (distance) C4'-P energy: -12.744 bonds (distance) P-C4' energy: -12.200 flat angles C4'-P-C4' energy: -12.953 flat angles P-C4'-P energy: -8.424 tors. eta vs tors. theta energy: -13.888 Dist. restrs. and SS energy: 1.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -192.986348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.986348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.616312 (E_RNA) where: Base-Base interactions energy: -116.892 where: short stacking energy: -61.683 Base-Backbone interact. energy: -0.244 local terms energy: -76.480527 where: bonds (distance) C4'-P energy: -13.336 bonds (distance) P-C4' energy: -17.760 flat angles C4'-P-C4' energy: -18.597 flat angles P-C4'-P energy: -9.145 tors. eta vs tors. theta energy: -17.643 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -167.373652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.373652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.373652 (E_RNA) where: Base-Base interactions energy: -104.209 where: short stacking energy: -48.051 Base-Backbone interact. energy: 0.918 local terms energy: -64.082774 where: bonds (distance) C4'-P energy: -12.138 bonds (distance) P-C4' energy: -14.289 flat angles C4'-P-C4' energy: -14.859 flat angles P-C4'-P energy: -12.506 tors. eta vs tors. theta energy: -10.290 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: 7, replica: 4 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -175.073291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.073291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.265961 (E_RNA) where: Base-Base interactions energy: -119.558 where: short stacking energy: -60.754 Base-Backbone interact. energy: -0.251 local terms energy: -55.456404 where: bonds (distance) C4'-P energy: -10.450 bonds (distance) P-C4' energy: -13.012 flat angles C4'-P-C4' energy: -6.998 flat angles P-C4'-P energy: -10.810 tors. eta vs tors. theta energy: -14.186 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -136.802640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.802640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.802640 (E_RNA) where: Base-Base interactions energy: -78.251 where: short stacking energy: -37.687 Base-Backbone interact. energy: -0.564 local terms energy: -57.988242 where: bonds (distance) C4'-P energy: -10.039 bonds (distance) P-C4' energy: -14.673 flat angles C4'-P-C4' energy: -13.988 flat angles P-C4'-P energy: -11.648 tors. eta vs tors. theta energy: -7.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -137.588786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.588786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.677769 (E_RNA) where: Base-Base interactions energy: -75.604 where: short stacking energy: -34.145 Base-Backbone interact. energy: -0.108 local terms energy: -61.965597 where: bonds (distance) C4'-P energy: -15.609 bonds (distance) P-C4' energy: -18.394 flat angles C4'-P-C4' energy: -14.590 flat angles P-C4'-P energy: -8.211 tors. eta vs tors. theta energy: -5.161 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: 6 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -123.223789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.223789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.223789 (E_RNA) where: Base-Base interactions energy: -63.999 where: short stacking energy: -30.774 Base-Backbone interact. energy: -0.462 local terms energy: -58.763488 where: bonds (distance) C4'-P energy: -14.313 bonds (distance) P-C4' energy: -13.262 flat angles C4'-P-C4' energy: -17.498 flat angles P-C4'-P energy: -8.667 tors. eta vs tors. theta energy: -5.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -229.293778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.293778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.489449 (E_RNA) where: Base-Base interactions energy: -156.322 where: short stacking energy: -59.316 Base-Backbone interact. energy: -0.026 local terms energy: -75.141852 where: bonds (distance) C4'-P energy: -16.647 bonds (distance) P-C4' energy: -17.242 flat angles C4'-P-C4' energy: -15.568 flat angles P-C4'-P energy: -9.754 tors. eta vs tors. theta energy: -15.931 Dist. restrs. and SS energy: 2.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -205.947499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.947499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.947499 (E_RNA) where: Base-Base interactions energy: -127.806 where: short stacking energy: -66.549 Base-Backbone interact. energy: -0.155 local terms energy: -77.986770 where: bonds (distance) C4'-P energy: -18.008 bonds (distance) P-C4' energy: -16.840 flat angles C4'-P-C4' energy: -14.200 flat angles P-C4'-P energy: -11.588 tors. eta vs tors. theta energy: -17.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -230.431522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.431522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.986727 (E_RNA) where: Base-Base interactions energy: -156.011 where: short stacking energy: -63.100 Base-Backbone interact. energy: -0.145 local terms energy: -75.831092 where: bonds (distance) C4'-P energy: -15.886 bonds (distance) P-C4' energy: -15.722 flat angles C4'-P-C4' energy: -17.551 flat angles P-C4'-P energy: -11.340 tors. eta vs tors. theta energy: -15.333 Dist. restrs. and SS energy: 1.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -189.054042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.054042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.126127 (E_RNA) where: Base-Base interactions energy: -116.676 where: short stacking energy: -67.216 Base-Backbone interact. energy: -0.086 local terms energy: -73.363777 where: bonds (distance) C4'-P energy: -15.812 bonds (distance) P-C4' energy: -16.131 flat angles C4'-P-C4' energy: -17.236 flat angles P-C4'-P energy: -5.711 tors. eta vs tors. theta energy: -18.475 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -186.660511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.660511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.844126 (E_RNA) where: Base-Base interactions energy: -121.397 where: short stacking energy: -45.472 Base-Backbone interact. energy: -0.247 local terms energy: -65.199750 where: bonds (distance) C4'-P energy: -12.876 bonds (distance) P-C4' energy: -12.423 flat angles C4'-P-C4' energy: -16.718 flat angles P-C4'-P energy: -11.582 tors. eta vs tors. theta energy: -11.600 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -161.901915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.901915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.960201 (E_RNA) where: Base-Base interactions energy: -103.712 where: short stacking energy: -50.624 Base-Backbone interact. energy: -0.054 local terms energy: -58.193394 where: bonds (distance) C4'-P energy: -13.452 bonds (distance) P-C4' energy: -13.740 flat angles C4'-P-C4' energy: -13.891 flat angles P-C4'-P energy: -12.321 tors. eta vs tors. theta energy: -4.789 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: 498 Temperature: 1.200000 Total energy: -143.903737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.903737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.903737 (E_RNA) where: Base-Base interactions energy: -74.181 where: short stacking energy: -37.107 Base-Backbone interact. energy: 0.760 local terms energy: -70.482681 where: bonds (distance) C4'-P energy: -14.656 bonds (distance) P-C4' energy: -17.291 flat angles C4'-P-C4' energy: -17.030 flat angles P-C4'-P energy: -9.985 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: 8, replica: 4 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -149.808731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.808731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.808731 (E_RNA) where: Base-Base interactions energy: -91.894 where: short stacking energy: -40.618 Base-Backbone interact. energy: 0.700 local terms energy: -58.614825 where: bonds (distance) C4'-P energy: -11.580 bonds (distance) P-C4' energy: -15.981 flat angles C4'-P-C4' energy: -13.760 flat angles P-C4'-P energy: -5.128 tors. eta vs tors. theta energy: -12.165 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: 6 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -123.564845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.564845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.587486 (E_RNA) where: Base-Base interactions energy: -79.964 where: short stacking energy: -35.688 Base-Backbone interact. energy: 2.016 local terms energy: -45.639259 where: bonds (distance) C4'-P energy: -12.061 bonds (distance) P-C4' energy: -14.997 flat angles C4'-P-C4' energy: -9.464 flat angles P-C4'-P energy: -6.899 tors. eta vs tors. theta energy: -2.218 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -126.853742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.853742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.597479 (E_RNA) where: Base-Base interactions energy: -72.262 where: short stacking energy: -37.034 Base-Backbone interact. energy: -0.614 local terms energy: -55.720989 where: bonds (distance) C4'-P energy: -9.684 bonds (distance) P-C4' energy: -17.541 flat angles C4'-P-C4' energy: -14.652 flat angles P-C4'-P energy: -8.520 tors. eta vs tors. theta energy: -5.323 Dist. restrs. and SS energy: 1.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -233.732113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.732113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.482739 (E_RNA) where: Base-Base interactions energy: -163.632 where: short stacking energy: -62.739 Base-Backbone interact. energy: -0.313 local terms energy: -71.538016 where: bonds (distance) C4'-P energy: -16.656 bonds (distance) P-C4' energy: -15.805 flat angles C4'-P-C4' energy: -16.164 flat angles P-C4'-P energy: -8.380 tors. eta vs tors. theta energy: -14.532 Dist. restrs. and SS energy: 1.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -232.904218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.904218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.919361 (E_RNA) where: Base-Base interactions energy: -164.340 where: short stacking energy: -61.631 Base-Backbone interact. energy: 0.689 local terms energy: -70.268237 where: bonds (distance) C4'-P energy: -13.783 bonds (distance) P-C4' energy: -17.573 flat angles C4'-P-C4' energy: -11.578 flat angles P-C4'-P energy: -8.863 tors. eta vs tors. theta energy: -18.470 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -200.548958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.548958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.577461 (E_RNA) where: Base-Base interactions energy: -130.095 where: short stacking energy: -64.156 Base-Backbone interact. energy: -0.232 local terms energy: -70.250956 where: bonds (distance) C4'-P energy: -14.669 bonds (distance) P-C4' energy: -16.178 flat angles C4'-P-C4' energy: -15.201 flat angles P-C4'-P energy: -9.851 tors. eta vs tors. theta energy: -14.352 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -180.675714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.675714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.886723 (E_RNA) where: Base-Base interactions energy: -109.832 where: short stacking energy: -45.497 Base-Backbone interact. energy: -0.178 local terms energy: -70.876993 where: bonds (distance) C4'-P energy: -13.545 bonds (distance) P-C4' energy: -11.542 flat angles C4'-P-C4' energy: -16.841 flat angles P-C4'-P energy: -11.304 tors. eta vs tors. theta energy: -17.644 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: 5, replica: 2 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -173.353659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.353659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.365792 (E_RNA) where: Base-Base interactions energy: -106.942 where: short stacking energy: -54.482 Base-Backbone interact. energy: -0.080 local terms energy: -66.344068 where: bonds (distance) C4'-P energy: -15.197 bonds (distance) P-C4' energy: -16.269 flat angles C4'-P-C4' energy: -13.231 flat angles P-C4'-P energy: -8.701 tors. eta vs tors. theta energy: -12.946 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: 10 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -143.281987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.281987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.298964 (E_RNA) where: Base-Base interactions energy: -86.105 where: short stacking energy: -45.598 Base-Backbone interact. energy: -0.082 local terms energy: -57.111133 where: bonds (distance) C4'-P energy: -14.841 bonds (distance) P-C4' energy: -16.061 flat angles C4'-P-C4' energy: -14.573 flat angles P-C4'-P energy: -5.628 tors. eta vs tors. theta energy: -6.008 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: 7 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -144.541277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.541277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.541277 (E_RNA) where: Base-Base interactions energy: -85.375 where: short stacking energy: -39.856 Base-Backbone interact. energy: -0.917 local terms energy: -58.249826 where: bonds (distance) C4'-P energy: -16.165 bonds (distance) P-C4' energy: -12.000 flat angles C4'-P-C4' energy: -16.817 flat angles P-C4'-P energy: -5.536 tors. eta vs tors. theta energy: -7.732 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: 4 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -145.114172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.114172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.119551 (E_RNA) where: Base-Base interactions energy: -86.361 where: short stacking energy: -39.586 Base-Backbone interact. energy: -0.182 local terms energy: -58.576510 where: bonds (distance) C4'-P energy: -14.141 bonds (distance) P-C4' energy: -14.965 flat angles C4'-P-C4' energy: -15.100 flat angles P-C4'-P energy: -6.248 tors. eta vs tors. theta energy: -8.123 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -132.329761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.329761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.329761 (E_RNA) where: Base-Base interactions energy: -71.459 where: short stacking energy: -30.541 Base-Backbone interact. energy: -1.027 local terms energy: -59.844026 where: bonds (distance) C4'-P energy: -12.322 bonds (distance) P-C4' energy: -17.308 flat angles C4'-P-C4' energy: -14.712 flat angles P-C4'-P energy: -10.482 tors. eta vs tors. theta energy: -5.019 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: 10, replica: 1 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -132.288468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.288468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.341093 (E_RNA) where: Base-Base interactions energy: -83.081 where: short stacking energy: -43.922 Base-Backbone interact. energy: -0.237 local terms energy: -49.022829 where: bonds (distance) C4'-P energy: -9.073 bonds (distance) P-C4' energy: -13.652 flat angles C4'-P-C4' energy: -12.229 flat angles P-C4'-P energy: -3.263 tors. eta vs tors. theta energy: -10.806 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: 5 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -246.421034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.421034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.653933 (E_RNA) where: Base-Base interactions energy: -175.985 where: short stacking energy: -72.280 Base-Backbone interact. energy: -0.435 local terms energy: -71.234191 where: bonds (distance) C4'-P energy: -11.680 bonds (distance) P-C4' energy: -14.575 flat angles C4'-P-C4' energy: -14.997 flat angles P-C4'-P energy: -10.808 tors. eta vs tors. theta energy: -19.176 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -236.400388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.400388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.144776 (E_RNA) where: Base-Base interactions energy: -159.959 where: short stacking energy: -70.747 Base-Backbone interact. energy: 1.254 local terms energy: -79.440418 where: bonds (distance) C4'-P energy: -16.718 bonds (distance) P-C4' energy: -18.017 flat angles C4'-P-C4' energy: -16.265 flat angles P-C4'-P energy: -12.059 tors. eta vs tors. theta energy: -16.382 Dist. restrs. and SS energy: 1.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -200.547822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.547822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.561942 (E_RNA) where: Base-Base interactions energy: -133.250 where: short stacking energy: -58.772 Base-Backbone interact. energy: -0.705 local terms energy: -66.606458 where: bonds (distance) C4'-P energy: -14.665 bonds (distance) P-C4' energy: -12.831 flat angles C4'-P-C4' energy: -16.761 flat angles P-C4'-P energy: -7.864 tors. eta vs tors. theta energy: -14.486 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: 500 Temperature: 1.050000 Total energy: -165.846148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.846148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.855161 (E_RNA) where: Base-Base interactions energy: -99.614 where: short stacking energy: -56.015 Base-Backbone interact. energy: -0.069 local terms energy: -66.172250 where: bonds (distance) C4'-P energy: -15.037 bonds (distance) P-C4' energy: -16.728 flat angles C4'-P-C4' energy: -12.514 flat angles P-C4'-P energy: -13.554 tors. eta vs tors. theta energy: -8.339 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: 10 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -156.029382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.029382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.097795 (E_RNA) where: Base-Base interactions energy: -89.751 where: short stacking energy: -49.331 Base-Backbone interact. energy: -0.104 local terms energy: -66.243315 where: bonds (distance) C4'-P energy: -16.978 bonds (distance) P-C4' energy: -15.909 flat angles C4'-P-C4' energy: -15.303 flat angles P-C4'-P energy: -8.574 tors. eta vs tors. theta energy: -9.479 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: 500 Temperature: 1.150000 Total energy: -162.976945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.976945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.976945 (E_RNA) where: Base-Base interactions energy: -96.590 where: short stacking energy: -49.450 Base-Backbone interact. energy: -0.108 local terms energy: -66.279788 where: bonds (distance) C4'-P energy: -14.602 bonds (distance) P-C4' energy: -14.449 flat angles C4'-P-C4' energy: -15.185 flat angles P-C4'-P energy: -11.014 tors. eta vs tors. theta energy: -11.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -132.769593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.769593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.769593 (E_RNA) where: Base-Base interactions energy: -80.611 where: short stacking energy: -27.452 Base-Backbone interact. energy: -1.625 local terms energy: -50.533984 where: bonds (distance) C4'-P energy: -12.793 bonds (distance) P-C4' energy: -15.770 flat angles C4'-P-C4' energy: -13.253 flat angles P-C4'-P energy: -8.384 tors. eta vs tors. theta energy: -0.334 Dist. restrs. and SS energy: 0.000 (S_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: 500 Temperature: 1.250000 Total energy: -149.267588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.267588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.267588 (E_RNA) where: Base-Base interactions energy: -81.605 where: short stacking energy: -45.799 Base-Backbone interact. energy: -0.975 local terms energy: -66.687454 where: bonds (distance) C4'-P energy: -15.463 bonds (distance) P-C4' energy: -15.125 flat angles C4'-P-C4' energy: -16.021 flat angles P-C4'-P energy: -8.523 tors. eta vs tors. theta energy: -11.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -141.642510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.642510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.646207 (E_RNA) where: Base-Base interactions energy: -84.378 where: short stacking energy: -50.871 Base-Backbone interact. energy: -0.001 local terms energy: -57.267234 where: bonds (distance) C4'-P energy: -8.752 bonds (distance) P-C4' energy: -12.472 flat angles C4'-P-C4' energy: -14.236 flat angles P-C4'-P energy: -5.944 tors. eta vs tors. theta energy: -15.863 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: 500 Temperature: 1.350000 Total energy: -132.856595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.856595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.881216 (E_RNA) where: Base-Base interactions energy: -79.619 where: short stacking energy: -37.036 Base-Backbone interact. energy: -0.203 local terms energy: -53.058609 where: bonds (distance) C4'-P energy: -14.656 bonds (distance) P-C4' energy: -10.764 flat angles C4'-P-C4' energy: -14.474 flat angles P-C4'-P energy: -7.190 tors. eta vs tors. theta energy: -5.974 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) out arg RESULTS//1/mir_186_5p-57c369c9_01 DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 5 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -234.215864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.215864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.186370 (E_RNA) where: Base-Base interactions energy: -160.997 where: short stacking energy: -66.586 Base-Backbone interact. energy: -0.835 local terms energy: -74.354386 where: bonds (distance) C4'-P energy: -15.199 bonds (distance) P-C4' energy: -16.452 flat angles C4'-P-C4' energy: -16.017 flat angles P-C4'-P energy: -8.225 tors. eta vs tors. theta energy: -18.461 Dist. restrs. and SS energy: 1.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -224.802713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.802713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.136616 (E_RNA) where: Base-Base interactions energy: -158.411 where: short stacking energy: -70.605 Base-Backbone interact. energy: 1.730 local terms energy: -69.455118 where: bonds (distance) C4'-P energy: -14.080 bonds (distance) P-C4' energy: -15.461 flat angles C4'-P-C4' energy: -15.436 flat angles P-C4'-P energy: -7.416 tors. eta vs tors. theta energy: -17.062 Dist. restrs. and SS energy: 1.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -197.051524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.051524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.064276 (E_RNA) where: Base-Base interactions energy: -131.508 where: short stacking energy: -47.815 Base-Backbone interact. energy: -0.175 local terms energy: -65.381475 where: bonds (distance) C4'-P energy: -13.865 bonds (distance) P-C4' energy: -15.589 flat angles C4'-P-C4' energy: -9.564 flat angles P-C4'-P energy: -8.570 tors. eta vs tors. theta energy: -17.793 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: 501 Temperature: 1.050000 Total energy: -165.212624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.212624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.212624 (E_RNA) where: Base-Base interactions energy: -99.994 where: short stacking energy: -51.591 Base-Backbone interact. energy: -0.420 local terms energy: -64.797842 where: bonds (distance) C4'-P energy: -15.778 bonds (distance) P-C4' energy: -17.205 flat angles C4'-P-C4' energy: -9.716 flat angles P-C4'-P energy: -11.082 tors. eta vs tors. theta energy: -11.016 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: 5, replica: 3 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -153.149689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.149689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.238305 (E_RNA) where: Base-Base interactions energy: -93.095 where: short stacking energy: -50.631 Base-Backbone interact. energy: 2.676 local terms energy: -62.819217 where: bonds (distance) C4'-P energy: -15.903 bonds (distance) P-C4' energy: -13.730 flat angles C4'-P-C4' energy: -13.260 flat angles P-C4'-P energy: -9.290 tors. eta vs tors. theta energy: -10.637 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: 6, replica: 4 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -154.046858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.046858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.046858 (E_RNA) where: Base-Base interactions energy: -95.680 where: short stacking energy: -39.767 Base-Backbone interact. energy: -0.891 local terms energy: -57.475890 where: bonds (distance) C4'-P energy: -11.478 bonds (distance) P-C4' energy: -16.027 flat angles C4'-P-C4' energy: -15.138 flat angles P-C4'-P energy: -5.907 tors. eta vs tors. theta energy: -8.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -143.373811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.373811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.373811 (E_RNA) where: Base-Base interactions energy: -79.219 where: short stacking energy: -40.180 Base-Backbone interact. energy: -0.829 local terms energy: -63.325855 where: bonds (distance) C4'-P energy: -13.217 bonds (distance) P-C4' energy: -14.134 flat angles C4'-P-C4' energy: -15.564 flat angles P-C4'-P energy: -13.022 tors. eta vs tors. theta energy: -7.388 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: 8, replica: 7 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -149.049734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.049734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.049734 (E_RNA) where: Base-Base interactions energy: -96.455 where: short stacking energy: -49.535 Base-Backbone interact. energy: -0.616 local terms energy: -51.977957 where: bonds (distance) C4'-P energy: -12.288 bonds (distance) P-C4' energy: -6.411 flat angles C4'-P-C4' energy: -12.284 flat angles P-C4'-P energy: -7.867 tors. eta vs tors. theta energy: -13.129 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: 1 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -133.244095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.244095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.244095 (E_RNA) where: Base-Base interactions energy: -72.984 where: short stacking energy: -30.756 Base-Backbone interact. energy: -0.223 local terms energy: -60.036829 where: bonds (distance) C4'-P energy: -10.177 bonds (distance) P-C4' energy: -16.306 flat angles C4'-P-C4' energy: -15.051 flat angles P-C4'-P energy: -13.464 tors. eta vs tors. theta energy: -5.040 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: 10, replica: 6 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -119.562309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.562309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.573227 (E_RNA) where: Base-Base interactions energy: -64.566 where: short stacking energy: -28.497 Base-Backbone interact. energy: 0.656 local terms energy: -55.663700 where: bonds (distance) C4'-P energy: -13.845 bonds (distance) P-C4' energy: -17.767 flat angles C4'-P-C4' energy: -15.615 flat angles P-C4'-P energy: -6.644 tors. eta vs tors. theta energy: -1.793 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) replica 5 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 17368434 moves confirmed later: 20882381 all moves confirmed: 38250815 percent of confirmed moves: 4.781352 current total energy: -212.760335 recalc. total energy: -212.760335 replica 9 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 18025628 moves confirmed later: 21750948 all moves confirmed: 39776576 percent of confirmed moves: 4.972072 current total energy: -183.003945 recalc. total energy: -183.003945 replica 10 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 14964286 moves confirmed later: 17673911 all moves confirmed: 32638197 percent of confirmed moves: 4.079775 current total energy: -141.627834 recalc. total energy: -141.627834 replica 8 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 16758630 moves confirmed later: 20011711 all moves confirmed: 36770341 percent of confirmed moves: 4.596293 current total energy: -150.156181 recalc. total energy: -150.156181 replica 4 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 19676018 moves confirmed later: 24003423 all moves confirmed: 43679441 percent of confirmed moves: 5.459930 current total energy: -123.767316 recalc. total energy: -123.767316 replica 3 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 18438819 moves confirmed later: 22309122 all moves confirmed: 40747941 percent of confirmed moves: 5.093493 current total energy: -118.401002 recalc. total energy: -118.401002 replica 7 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 19095157 moves confirmed later: 23196388 all moves confirmed: 42291545 percent of confirmed moves: 5.286443 current total energy: -106.471169 recalc. total energy: -106.471169 replica 2 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 15761979 moves confirmed later: 18708331 all moves confirmed: 34470310 percent of confirmed moves: 4.308789 current total energy: -85.234553 recalc. total energy: -85.234553 replica 6 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 18971384 moves confirmed later: 23024769 all moves confirmed: 41996153 percent of confirmed moves: 5.249519 current total energy: -72.841189 recalc. total energy: -72.841189 replica 1 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 19850831 moves confirmed later: 24225691 all moves confirmed: 44076522 percent of confirmed moves: 5.509565 current total energy: -68.998377 recalc. total energy: -68.998377 Time of doing 8000000 iterations: 37563.780 seconds